lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): [Se]=c1ccc2ccccc2[nH]1
InChIKey: JYXZOOWGYJMHNJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated 15 mins prior to testing by CO2 hydration based stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 208.12
Compound (SMILES): COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCCC1)[C@H](C)C(=O)N2C
InChIKey: IRXGEPQYGSUCML-GOSISDBHSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human recombinant PLK1 by Z-Lyte assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.6
Compound (SMILES): CC(C)Oc1ccc(C#N)cc1C(=O)N1Cc2cn(-c3ccccc3)nc2C1
InChIKey: LGQMKDJDLRJGMM-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of GlyT1 in primary rat cortical neurons assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 372.43, ALogP 3.69, HBA 5, HBD 0, PSA 71.15, QED 0.7
Compound (SMILES): N#Cc1c(N)nc(SCC(N)=O)c(C#N)c1-c1ccc(OCC2CC2)cc1
InChIKey: ZTYHZMAZUWOXNC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PDSP Secondary Binding target: OPRK1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 406.53 nM (pChEMBL 6.389999866485596)
Descriptors: MW 379.45, ALogP 2.44, HBA 7, HBD 2, PSA 138.81, QED 0.7
Compound (SMILES): C=C1/C(=C\C=C(/CC)c2cccc(CCCCCC(C)(C)O)c2)C[C@@H](O)C[C@@H]1O
InChIKey: BQVXPWDQMUNMLU-FIKMVKLPSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human MCF7 cells assessed as increase in transcription of CYP24A1 gene after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 398.59, ALogP 5.35, HBA 3, HBD 3, PSA 60.69, QED 0.49
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(-c3cc(-c4ccc(C(=O)O)cc4)ccc3CCO)ccc21
InChIKey: GXRMBYAHGICRID-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Agonist activity at GAL4 DNA-binding domain-tagged RARalpha (unknown origin) ligand-binding domain expressed in human HG5LN cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 428.57, ALogP 6.6, HBA 2, HBD 2, PSA 57.53, QED 0.48
Compound (SMILES): CC(=O)c1c(OCCCCN2CCN(c3cc(C)cc(C)c3)CC2)ccc2c(C)cc(=O)oc12
InChIKey: FRVZZGGMYIRRHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHO-K1 cell membranes after 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 462.59, ALogP 4.9, HBA 6, HBD 0, PSA 62.99, QED 0.27
Compound (SMILES): Cn1cc2c3c(c[nH]c3c1=O)CN(C(=O)C1CC1)c1ccc(CS(C)(=O)=O)cc1-2
InChIKey: BKCWIPFSVBMFAA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His-tagged BRD4 bromodomain 1 to 2 (K57 to K550 amino acids) (unknown origin) using Alexa647-labeled BET-inhibitor as fluorescent probe by bromodomain TR-FRET binding assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 411.48, ALogP 2.33, HBA 5, HBD 1, PSA 92.24, QED 0.72
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)c2ncn(C3CCN(S(C)(=O)=O)CC3)c2n1
InChIKey: LKDKCDHDTHLANZ-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110beta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 562.6, ALogP 2.54, HBA 11, HBD 0, PSA 120.5, QED 0.35
Compound (SMILES): COc1cc(C(=O)c2ccc3c(ccn3S(=O)(=O)c3ccc(/C=C/C(=O)NO)cc3)c2)cc(OC)c1OC
InChIKey: XIEQZOQUGUOREJ-IZZDOVSWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using RHKKAc peptide as substrate
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 536.56, ALogP 3.65, HBA 9, HBD 2, PSA 133.16, QED 0.14
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1cncc(C(=O)O)c1
InChIKey: QDFUVABTVXHOLI-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP (unknown origin) using PPi as substrate
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 342.76, ALogP 2.24, HBA 5, HBD 2, PSA 105.59, QED 0.86
Compound (SMILES): CC(=O)N1c2ccccc2N(Cc2ccccc2)CC1C1CC1
InChIKey: JOZVEHRXCIKGJQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y97A mutant BD2 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 306.41, ALogP 3.84, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)O)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: MPNREWYPAXFODC-NHCUHLMSSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 517.58, ALogP 3.67, HBA 7, HBD 4, PSA 158.41, QED 0.09
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OC2OCCNC2c2cc(Cl)cc(Cl)c2)cc1F
InChIKey: NIIIYJIOHFNWRI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in channel current at -60 mV holding potential after 600 secs by barracuda automated electrophysiology method
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 523.37, ALogP 3.99, HBA 8, HBD 2, PSA 102.44, QED 0.5
Compound (SMILES): O=C(O)COC(=O)N(C1CC1)[C@H]1c2ccccc2N(C(=O)c2ccc(F)cc2)[C@H]2CC[C@H]21
InChIKey: CIUIKZDMVPNTSP-CBQOVEMMSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTh2 expressed in HEK cells assessed as inhibition of DK-PGD2-mediated attenuation of forskolin-induced intracellular cAMP accumulation preincubated for 10 mins followed by forskolin stimulation measured after 10 to 60 mins by ELISA based chemiluminescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 438.46, ALogP 3.99, HBA 4, HBD 1, PSA 87.15, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(C(=O)NO)cc2)cc1
InChIKey: LPHNTVVJNLEGGW-QHCPKHFHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 456.5, ALogP 3.58, HBA 4, HBD 5, PSA 123.32, QED 0.22
Compound (SMILES): CC(C)Oc1ccc(CO)cc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3)n1
InChIKey: RISSKZZAQYAEKW-RUZDIDTESA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant human GST-tagged MAP3K14 autophosphorylation after 1 hr by Alpha screen assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 445.52, ALogP 3.71, HBA 8, HBD 4, PSA 123.32, QED 0.43
Compound (SMILES): Cc1[nH]c(C(=O)NC/C=C/c2c[nH]c(N)n2)cc1Cl
InChIKey: LCCRCPRIAOYATR-NSCUHMNNSA-N
Target: Potassium voltage-gated channel subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P16389
Assay: Inhibition of human Kv1.2 expressed in CHO cells at -80 mV holding potential by whole cell automated patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.73, ALogP 1.73, HBA 3, HBD 4, PSA 99.59, QED 0.69
Compound (SMILES): O=C(NC1CC1)c1cc(OCCCCN2CCN(c3nsc4ccccc34)CC2)ccn1
InChIKey: SLDWPVIBJBOKJE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonistic activity at human dopamine D2 receptor measured after 60 mins by Lance Ultra cAMP assay
Measurement: IC50 = 65.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 451.6, ALogP 3.56, HBA 7, HBD 1, PSA 70.59, QED 0.5
Compound (SMILES): CCCCCC1c2c(nc3c(c2N)CCCC3)-n2c(=O)c3ccccc3c(=O)n21
InChIKey: MSDRFBAYPPQQCX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 6 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.49, ALogP 3.49, HBA 6, HBD 1, PSA 82.91, QED 0.69
Compound (SMILES): C[C@H](NC(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)c1ccccc1
InChIKey: IRHJKWVMKNYGNX-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of full length human N-terminal MAHHHHHH-tagged ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate after 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 506.01, ALogP 4.22, HBA 6, HBD 2, PSA 96.45, QED 0.5
Compound (SMILES): O=c1[nH]c2ccc(-c3c(Cl)cncc3Cl)cc2[nH]1
InChIKey: AEVUQCCUVBVJRA-UHFFFAOYSA-N
Target: GRIA1/CACNG2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y698
Assay: Modulation of recombinant human GluA1 flop isoform/TARPgamma2 expressed in HEK293F cells assessed as blockade of glutamate-induced calcium flux by calcium 5/6 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.11, ALogP 3.23, HBA 2, HBD 2, PSA 61.54, QED 0.72
Compound (SMILES): COc1cccc(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1
InChIKey: XURLJSFUZYYFFZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in human USOS-beta-arrestin-hMOR-PathHunter cells incubated for 90 mins by beta-arrestin-2 enzyme fragment complementation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.42, ALogP 3.18, HBA 4, HBD 1, PSA 50.26, QED 0.8
Compound (SMILES): CCOC(=O)c1ccc(N2CCN(CCn3c(-c4ccc(-c5ccc(O)cc5O)cc4)nc4cc(C(=O)OCC)ccc43)CC2)c(N)c1
InChIKey: MBMXSFUNVINDJT-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using AMC-p53 (317 to 320 residues) as substrate incubated for 45 mins followed by NAD+ addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 7870 nM (pChEMBL 5.099999904632568)
Descriptors: MW 649.75, ALogP 5.54, HBA 11, HBD 3, PSA 143.38, QED 0.13
Compound (SMILES): CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2ccc3scc(-c4ccc(OCCOC)cc4C)c3c2)cc1
InChIKey: ZHQOGOMVEGXYOM-DEOSSOPVSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat GPR40 assessed as increase in intracellular calcium flux by cell based FLIPR assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 538.67, ALogP 6.34, HBA 7, HBD 1, PSA 82.15, QED 0.16
Compound (SMILES): O=C([C@@H]1C[C@@H](F)CN1Cc1cc(Cl)ccc1Cl)N1CCN(C2CC2)c2ccccc21
InChIKey: GWZRJTWIRVHBKY-VGSWGCGISA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 448.37, ALogP 4.92, HBA 3, HBD 0, PSA 26.79, QED 0.66
Compound (SMILES): Cc1nc(C)c(COc2ccc(/C=C/C(=O)NCCNc3c4c(nc5ccccc35)CCCC4)cc2)nc1C
InChIKey: PGDMPNVKHIBOGJ-SAPNQHFASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequent addition of substrate measured after 3 mins by Ellman's method
Measurement: IC50 = 44.9 nM (pChEMBL 7.349999904632568)
Descriptors: MW 521.67, ALogP 5.65, HBA 6, HBD 2, PSA 89.03, QED 0.22
Compound (SMILES): CC(CNC(=O)c1ccccn1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: SEMARRWDTRQENS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from serotonin 5-HT2A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 392.43, ALogP 3.04, HBA 4, HBD 1, PSA 48.47, QED 0.85
Compound (SMILES): CNCc1ccc(-c2nccs2)cc1
InChIKey: YRTNMSLOSGSGPS-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-DHA from Nb69-fused beta2 adrenergic receptor (unknown origin) expressed in Sf9 cell membranes after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 365000 nM (pChEMBL 3.440000057220459)
Descriptors: MW 204.3, ALogP 2.53, HBA 3, HBD 1, PSA 24.92, QED 0.83
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccn(Cc2ccccc2)n1
InChIKey: PZNFZIIUVMUDFG-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.35, ALogP 3.11, HBA 3, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CNCC(C)(C)CO)ccc31)C2
InChIKey: WASKPESMKKPPGO-PHYNJUQWSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Inhibition of TXK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 571.69, ALogP 5.14, HBA 7, HBD 3, PSA 99.49, QED 0.29
Compound (SMILES): O=C1Nc2ccccc2C12CCN(CCN1CC=C(c3ccc(F)cc3)CC1)C2
InChIKey: DIULDFKKODRGEB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cell membranes after 1 hr by microbeta scintillation counting analysis
Measurement: Ki = 3949 nM (pChEMBL 5.400000095367432)
Descriptors: MW 391.49, ALogP 3.51, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): O=S(=O)(Nc1ncccn1)c1ccc(NCNc2n[nH]c(=S)s2)cc1
InChIKey: IUIDTRBPXITZGR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 395.5, ALogP 2.27, HBA 9, HBD 4, PSA 124.69, QED 0.35
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CC[C@H](NS(C)(=O)=O)C2)n1
InChIKey: VWQDLBTXNFBSBK-ZDUSSCGKSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110beta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 524.55, ALogP 1.12, HBA 11, HBD 1, PSA 127.6, QED 0.48
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)/C=C/CN(C)C)c2)n1
InChIKey: VNPLPOBHPAWICK-RMKNXTFCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR E746_A750 deletion/T790M mutant in human growth-resistant PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 552.08, ALogP 4.48, HBA 9, HBD 2, PSA 95.09, QED 0.35
Compound (SMILES): COc1ccc(O[C@@H]2O[C@H](C(=O)OCc3ccccc3)[C@@H](O[C@@H]3O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](O[C@@H]4O[C@H](C(=O)OCc5ccccc5)[C@@H](O[C@@H]5O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OC(=O)CCC(C)=O)[C@H]5NC(=O)C(F)(F)F)[C@H](OCc5ccccc5)[C@H]4OC(=O)c4ccccc4)[C@H]3NC(=O)C(F)(F)F)[C@H](OCc3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1
InChIKey: XKEXVTJGQUDQCT-IDSWEHGRSA-N
Target: Midkine (SINGLE PROTEIN), Homo sapiens
UniProt: P21741
Assay: Inhibition of fluorescein labelled heparin-like hexasaccharide probe binding to recombinant human midkine after 5 mins by fluorescence polarization assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 1977.79
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2n1C1CCN(Cc2ccc(Br)cc2F)CC1
InChIKey: WBECKUWCFNXRGX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in human USOS-beta-arrestin-hMOR-PathHunter cells incubated for 90 mins by beta-arrestin-2 enzyme fragment complementation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.73, ALogP 4.72, HBA 3, HBD 1, PSA 41.03, QED 0.64
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(OC)c2)o1
InChIKey: UXVMHWJFIGWLII-QGZVFWFLSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 431.49, ALogP 2.8, HBA 6, HBD 3, PSA 121.11, QED 0.15
Compound (SMILES): CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CCCNCCO)C2)c1
InChIKey: BBFVVIHNSIAIKK-KZQYXEPFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma using angiotensinogen as substrate measured for 90 mins by [125I]-angiotensin based radioimmunoassay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 557.71, ALogP 3.98, HBA 6, HBD 4, PSA 111.13, QED 0.26
Compound (SMILES): COc1cc(C)c(NC(=O)N2CCN(c3nc(N)nc4scnc34)CC2)cn1
InChIKey: TVACCGXKBILFJL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4K3beta in human PBMC assessed as reduction in mitomycin-C treated human RPMI1788 cells-stimulated lymphocyte proliferation by measuring reduction in [3H]thymidine incorporation preincubated for 5 days followed by [3H]thymidine addition measured after 18 hrs by liquid scintillation counting method
Measurement: IC50 = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 400.47, ALogP 1.73, HBA 9, HBD 2, PSA 122.39, QED 0.68
Compound (SMILES): CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cnc(=O)n(C)c2)c1)c1ccccc1
InChIKey: TYCUICMMZFMOBM-XZOQPEGZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor (unknown origin) expressed in human ChaGoK1 cells assessed as inhibition of PMA-stimulated gene expression incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 495.53, ALogP 4.04, HBA 7, HBD 1, PSA 91.04, QED 0.4
Compound (SMILES): OCC(NCc1ccc(-c2nccs2)cc1)c1ccco1
InChIKey: BTYLXUXKLULRIQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-DHA from Nb69-fused beta2 adrenergic receptor (unknown origin) expressed in Sf9 cell membranes after 2 hrs by microbeta scintillation counting method
Measurement: Ki > 1000000 nM (pChEMBL 3)
Descriptors: MW 300.38, ALogP 3.23, HBA 5, HBD 2, PSA 58.29, QED 0.73
Compound (SMILES): Clc1ccccc1COc1cccc2onc(Nc3cccnc3)c12
InChIKey: GNXFBHAFCGDOKL-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VZ5
Assay: Inhibition of human SMS1 using C6-NBD-ceramide and DMPC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HPLC analysis
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 351.79, ALogP 5.2, HBA 5, HBD 1, PSA 60.18, QED 0.54
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1-c1ccc(C(N)=O)cc1
InChIKey: DOJRVSYOJAVHFU-BJKOFHAPSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of full length Trypanosoma brucei PDEB1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 471.6, ALogP 5.31, HBA 4, HBD 1, PSA 84.99, QED 0.47
Compound (SMILES): O=C(NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(COc2cc(Cl)c(CN3CSC[C@H]3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)cc1
InChIKey: VQICVPORQPLTMV-IKVATAHOSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 761.72, ALogP 2.63, HBA 11, HBD 6, PSA 166.27, QED 0.14
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(N4CCOCC4)c(F)c3)cc2[nH]1)C(C)C
InChIKey: HQVIKGUAJCNEES-NBMHYIHFSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of NS5A in HuH7 cell infected HCV genotype 1b Con1 assessed as decrease in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.196 nM (pChEMBL 9.710000038146973)
Descriptors: MW 935.11, ALogP 7.59, HBA 11, HBD 4, PSA 190.35, QED 0.1
Compound (SMILES): CC(C)c1cc2c(cc1S(=O)(=O)O)[C@@]1(C)CCC[C@@](C)(C(=O)N[C@@H](Cc3ccccc3)C(=O)Nc3ccccc3Br)[C@@H]1CC2
InChIKey: FPINEFQCAFQWQM-VFJHMURJSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 (Phe21 to Gly467 residues) expressed in mouse myeloma cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 681.69, ALogP 7.2, HBA 4, HBD 3, PSA 112.57, QED 0.22
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccncc2)cc1OC
InChIKey: KNCWYCRHGWGBLW-HWKANZROSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 expressed in yeast microsomal membranes using 3-cyano-7-ethoxycoumarin as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 269.3, ALogP 2.99, HBA 4, HBD 0, PSA 48.42, QED 0.62
Compound (SMILES): O=C(NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(OCc2cc(Cl)c(CN3CSC[C@H]3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)cn1
InChIKey: OEFRWDUOIDAHSO-WWPLQOFTSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 762.71, ALogP 2.02, HBA 12, HBD 6, PSA 179.16, QED 0.14
Compound (SMILES): Clc1cccc(-c2n[nH]c3c2CCNCC3)c1
InChIKey: WYPNUYGGXHXTBC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in HEK cell membranes after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 247.73, ALogP 2.42, HBA 2, HBD 2, PSA 40.71, QED 0.81
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CC[C@H](N[C@H]2CCOC2=O)CC1
InChIKey: GDQTYFYNHJDRBD-SKPFHBQLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human C-terminal FLT3 ITD mutant (571 to 993 residues) after 90 mins by mobility shift assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 483.57, ALogP 4.86, HBA 8, HBD 2, PSA 104.29, QED 0.38
Compound (SMILES): COc1ccc(-c2nc3cc(NC(=O)c4ccc(Cl)cc4)ccc3o2)cc1OC
InChIKey: LPJODCPOHZMQAN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in Prostaglandin production by enzyme immunoassay
Measurement: IC50 = 7320 nM (pChEMBL 5.130000114440918)
Descriptors: MW 408.84, ALogP 5.42, HBA 5, HBD 1, PSA 73.59, QED 0.48
Compound (SMILES): C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3
InChIKey: RCOOUPCIIFDFER-GIICLEHTSA-N
Target: Alpha-crystallin A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P02489
Assay: Induction of redissolving of aggregated alpha-crystallin A Y118D mutant (unknown origin) incubated for 24 hrs by ThT-fluorescence based assay
Measurement: EC50 = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 444.74, ALogP 7.67, HBA 2, HBD 2, PSA 40.46, QED 0.43
Compound (SMILES): O=C(C(c1ccccc1)n1cnc2[nH]ncc2c1=S)N1CCCCCC1
InChIKey: QMTXHVQZKUWGBF-UHFFFAOYSA-N
Target: Amyloid beta-binding alcohol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q2L8D9
Assay: Inhibition of ABAD (unknown origin) assessed as residual activity using acetoacetyl-CoA in presence of NADH by spectrophotometric assay relative to control
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 367.48, ALogP 3.48, HBA 5, HBD 1, PSA 66.81, QED 0.72
Compound (SMILES): NS(=O)(=O)c1cccc(/N=C2\NC(=O)/C(=C3/C(=O)Nc4ccc(Cl)cc43)S2)c1
InChIKey: PYKPHKUGZMULMO-YPKPFQOOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 598.2 nM (pChEMBL 6.21999979019165)
Descriptors: MW 434.89, ALogP 2.2, HBA 6, HBD 3, PSA 130.72, QED 0.62
Compound (SMILES): Nc1nc(N)c2cc(NCc3ccc(CCNC(=O)Cc4ccccc4)cc3)ccc2n1
InChIKey: MSTXQGIZXLHRTL-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of Plasmodium falciparum DHFR using DHF as substrate preincubated for 15 mins followed DHF addition measured after 15 mins by spectrophotometric method
Measurement: IC50 = 70.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 426.52, ALogP 3.31, HBA 6, HBD 4, PSA 118.95, QED 0.34
Compound (SMILES): CN(C)C1CCN(c2ccc(Nc3cc4c(N5CCCCC5)nc(Nc5ccccc5)nc4cn3)nc2)CC1
InChIKey: YWVNBTJFBFZDCB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR L858R mutant (unknown origin) using Poly (Glu, Tyr) as substrate after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 523.69, ALogP 5.43, HBA 9, HBD 2, PSA 85.34, QED 0.33
Compound (SMILES): Cc1cc(Cn2c(N3CC4(CNC4)C3)nc3c(-c4ccccc4Cl)cc(Cl)cc32)cc(C)c1F
InChIKey: RFFRTZXGUDBJNN-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of SOS1 in human HeLa cells expressing wild type KRAS assessed as induction of ERK1/2 T202/Y204 phosphorylation incubated for 30 mins by In-cell Western assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 495.43, ALogP 6.22, HBA 4, HBD 1, PSA 33.09, QED 0.36
Compound (SMILES): CCC(Cc1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)n1)C(=O)O
InChIKey: PVKYTTHZBVOPMK-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of sPLA2-10 (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins by NEFA based assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 421.38, ALogP 3.68, HBA 5, HBD 2, PSA 107.44, QED 0.61
Compound (SMILES): Nc1c2c(nc3c1C(c1ccc(Br)cc1)n1c(=O)c4ccccc4c(=O)n1-3)CCCC2
InChIKey: NJJVXEXERSQKAY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 6 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.35, ALogP 3.72, HBA 6, HBD 1, PSA 82.91, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3nc(N)nc4scnc34)[C@@H](C)C2)cc1
InChIKey: KZIBRANFIUFCCY-NSHDSACASA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4K3beta in human PBMC assessed as reduction in mitomycin-C treated human RPMI1788 cells-stimulated lymphocyte proliferation by measuring reduction in [3H]thymidine incorporation preincubated for 5 days followed by [3H]thymidine addition measured after 18 hrs by liquid scintillation counting method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 399.48, ALogP 2.42, HBA 8, HBD 2, PSA 109.5, QED 0.7
Compound (SMILES): COc1ccc(-c2ccc(Sc3ccccc3C3CCC(=O)N(O)C3=O)cc2)cc1
InChIKey: MYWFFXDRJYVELL-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate addition measured every 10 secs for 15 mins by fluorometric assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 419.5, ALogP 5.14, HBA 5, HBD 1, PSA 66.84, QED 0.46
Compound (SMILES): C[C@H](Oc1cccc2c1B(O)OC2)C(=O)Nc1ccc2oc(-c3ccc(C#N)cc3)nc2c1
InChIKey: HCMPITUGBAHITK-AWEZNQCLSA-N
Target: GMP reductase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2T1
Assay: Inhibition of human GMPR2 using GMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 439.24
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(Oc4ccccc4)cc3)cc2[nH]1)C(C)C
InChIKey: SUIKSXIBGPASQE-WSXNHISWSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HuH7 cell infected HCV genotype 1a H77 assessed as decrease in viral replication after 3 days in presence of 40% human plasma by luciferase reporter gene assay
Measurement: EC50 = 0.155 nM (pChEMBL 9.8100004196167)
Descriptors: MW 924.12, ALogP 9.4, HBA 10, HBD 4, PSA 187.11, QED 0.09
Compound (SMILES): CC(C)c1cc2c(cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(F)cc1)[C@@]1(C)CCC[C@@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)Nc3ccc(F)cc3)[C@@H]1CC2
InChIKey: FAUACRDKXDRZHZ-BEFHDJFHSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 (Phe21 to Gly467 residues) expressed in mouse myeloma cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 92100 nM (pChEMBL 4.039999961853027)
Descriptors: MW 861.07, ALogP 8.99, HBA 5, HBD 4, PSA 133.47, QED 0.09
Compound (SMILES): N#CC1(c2ccccc2)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(Cl)cc23)CC1
InChIKey: ROVLJQANKWYHAE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 528.06, ALogP 4.64, HBA 5, HBD 0, PSA 80.54, QED 0.49
Compound (SMILES): O=C(Nc1ccc(CP(=O)(O)O)cc1)C1CCN(C(=O)OCc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: DZMXUWOARSMKPY-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ENPP2 using FS3 as substrate measured every 5 mins for 30 mins by fluorescence assay
Measurement: IC50 = 1.97 nM (pChEMBL 8.710000038146973)
Descriptors: MW 516.41, ALogP 4.25, HBA 5, HBD 3, PSA 125.4, QED 0.47
Compound (SMILES): C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(-c4cnco4)s3)nc3cc(CN[C@@H](C)C(C)(C)C)ccc31)C2
InChIKey: NHMAKMLWAUSTMS-WVYXNTRSSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Inhibition of TXK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 586.76, ALogP 6.27, HBA 8, HBD 2, PSA 105.29, QED 0.24
Compound (SMILES): COc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)C=C(CF)OC(N)=N2)c1
InChIKey: BFVXGVDFXLOOLI-FQEVSTJZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells transfected with human wild type beta-APP assessed as reduction in amyloid beta (1 to 40) levels after 24 hrs by HTRF assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 413.38, ALogP 2.77, HBA 7, HBD 2, PSA 122.62, QED 0.78
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc4cc(-c5cnn(C)c5)ncc34)nn2C2CCOCC2)C1
InChIKey: RPDQYBNAJDAGIK-UHFFFAOYSA-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 456.55, ALogP 3.75, HBA 7, HBD 0, PSA 78.07, QED 0.47
Compound (SMILES): Cn1cnc2c(NCc3nc4c(F)c(F)ccc4[nH]3)nc(N3CCOCC3)nc21
InChIKey: AUZNUIVUPNMYCL-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1epsilon expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.39, ALogP 1.97, HBA 8, HBD 2, PSA 96.78, QED 0.54
Compound (SMILES): O=[N+]([O-])c1ccc2oc3nccc(NCc4ccc(Cl)cc4)c3c2c1
InChIKey: KYWJVKSSGWBSTQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant human GST-tagged IGF1R expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr) 4:1 as substrate after 60 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 353.77, ALogP 5.15, HBA 5, HBD 1, PSA 81.2, QED 0.4
Compound (SMILES): CN1C(=O)C(C)(C)c2cc(CC(=O)Nc3ccn(Cc4ccc(F)c(F)c4)n3)ccc21
InChIKey: QYOBBRSIUQCSCG-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant Cav3.3 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 424.45, ALogP 3.64, HBA 4, HBD 1, PSA 67.23, QED 0.68
Compound (SMILES): C#CCN(C)CCOc1ccc2ccc(=O)oc2c1
InChIKey: VDHYBYFOKUDNIL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based fluorescence assay
Measurement: IC50 = 1103 nM (pChEMBL 5.960000038146973)
Descriptors: MW 257.29, ALogP 1.74, HBA 4, HBD 0, PSA 42.68, QED 0.6
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccccc2N=[N+]=[N-])n1
InChIKey: BZWCTAHNQXJHAM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR E746_A750 deletion/T790M mutant in human growth-resistant PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 466.93, ALogP 5.37, HBA 8, HBD 1, PSA 111.51, QED 0.28
Compound (SMILES): N#Cc1cccc(CN(CC(=O)NO)Cc2cccc(C#N)c2)c1
InChIKey: OVSDYVNNYABUQT-UHFFFAOYSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 320.35, ALogP 1.94, HBA 5, HBD 2, PSA 100.15, QED 0.63
Compound (SMILES): O=c1c2nccn2c2cc(F)c(-c3ccncc3)cc2n1C1CC1
InChIKey: UZAPAHIWOLYIFO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4-mediated midazolam metabolism in human liver microsomes
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 320.33, ALogP 3.19, HBA 5, HBD 0, PSA 52.19, QED 0.57
Compound (SMILES): CC(C)=CCC/C(C)=C/Cn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3CC[C@H](N)CC3)nc21
InChIKey: DUXJURNTMMHJSM-BBDMXXJHSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant human N-terminal GST-His6 tagged PDGFRalpha (Q551 to L1089 residues) expressed in Sf9 insect cells using poly(Ala,Glu,Lys,Tyr)6:2:5:1 hydrobromide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 4739 nM (pChEMBL 5.320000171661377)
Descriptors: MW 494.09, ALogP 6.6, HBA 7, HBD 3, PSA 93.68, QED 0.29
Compound (SMILES): FC(F)(F)c1ccc2nc3n(c2c1)C[C@@]1(CN2CCC1CC2)O3
InChIKey: VELKUFJRZQSDQI-OAHLLOKOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC-3 assessed as increase in calcium flux measured for 2 mins by Fluo-4 AM dye based FLIPR assay
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 323.32, ALogP 2.91, HBA 4, HBD 0, PSA 30.29, QED 0.75
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)cc(-c3ccc(C)o3)nc2cc1OCC1CCN(C)CC1
InChIKey: CVJDYZNCQRBDOX-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 using polydeoxyinosine polydeoxycytosine DNA as substrate after 15 mins in presence of SAM by TR-FRET assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 478.64, ALogP 5.04, HBA 7, HBD 1, PSA 63, QED 0.51
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3ccccc3)=CC[C@@H]12
InChIKey: WLRUCVIZFKNFOO-ABVATSDPSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of C-terminal His-tagged recombinant human CYP17A1delta19H mutant expressed in Escherichia coli DH5alpha assessed as decrease in progesterone hydroxylation preincubated for 3 mins followed by NADPH addition measured after 10 mins in presence of cytochrome p450 reductase by LC-MS/MS method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 348.53, ALogP 6, HBA 1, HBD 1, PSA 20.23, QED 0.62
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(S(=O)(=O)c5cccs5)C[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: IRFPOMPYBFBVJF-PTRVROEJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Induction of nuclear translocation of human recombinant ProLabel-tagged glucocorticoid receptor expressed in CHO-K1 cells after 3 hrs by luminescence method
Measurement: EC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 567.68, ALogP 2.85, HBA 7, HBD 2, PSA 111.98, QED 0.58
Compound (SMILES): Cc1cccc2nc(-c3ccc(OCCCN4C(=O)c5ccccc5C4=O)cc3)c(NC3CCCCC3)n12
InChIKey: JOLPXSKHAOPNGG-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus expression system using Rh-EVNLDAEFK-quencher as substrate after 90 mins by FRET assay
Measurement: Ki = 1.37 nM (pChEMBL 8.859999656677246)
Descriptors: MW 508.62, ALogP 6.12, HBA 6, HBD 1, PSA 75.94, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]1Cc2ccc(O)c(c2)CC=CCCNCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: MUYSUNAYXFRSCD-ZGQNLQJXSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at GFP10/beta-arrestin1-Rluc2 fused human NTS1 expressed in CHO-K1 cell membranes assessed as beta-arrestin1 recruitment after 20 mins by BRET assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 827.08, ALogP 1.76, HBA 10, HBD 9, PSA 258.31, QED 0.1
Compound (SMILES): Cl.Nc1ccc(OCc2ccccc2F)cc1
InChIKey: WMDZKSGXNSTUSD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 217.24, ALogP 2.99, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@H](N(C)C(=O)/C=C/c4ccoc4)CC=C4[C@@H](C2)N(S(=O)(=O)c2ccccc2)CC[C@]431
InChIKey: KGZLDZUYPRWTIZ-CTHSIIOSSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 15 mins followed by orexin A addition by Fura 2-AM dye based fluorescence assay
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 558.66, ALogP 4.18, HBA 6, HBD 0, PSA 89.29, QED 0.33
Compound (SMILES): Cc1cc(C)c2cc(C(=O)NC3CN(c4cnc(C5CC5)cn4)C3)ccc2n1
InChIKey: SIQWIQBAKURYBK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 373.46, ALogP 3.14, HBA 5, HBD 1, PSA 71.01, QED 0.76
Compound (SMILES): Nc1c2c(nc3c1C(c1ccc(Cl)cc1)n1c(=O)c4ccccc4c(=O)n1-3)CCCC2
InChIKey: SYOXVCZFGRBDJP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 6 mins by Ellman's method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 430.9, ALogP 3.61, HBA 6, HBD 1, PSA 82.91, QED 0.44
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(Nc2cccc(N3CCCC3)c2)c1
InChIKey: KOFNITGIVOUJDS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH in human U937 cell homogenate assessed as decrease in [ethanolamine-1-3H]AEA levels preincubated for 30 mins followed by AEA addition measured after 15 mins by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.92, ALogP 6.33, HBA 3, HBD 3, PSA 56.4, QED 0.46
Compound (SMILES): CCN1CCC(N2CCc3nc(Nc4ncc(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)ccc3C2)CC1
InChIKey: AUIRGOWAROZXCR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/Cyclin-B using ULight-substrate after 1 hr by LANCE assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 546.67, ALogP 5.64, HBA 8, HBD 1, PSA 75, QED 0.34
Compound (SMILES): C[C@H](/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H](C)CO)/C=C\CCCOc1ccccc1
InChIKey: QJWJOWYBUFPMFV-WFEQAXAMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes in presence of FAAH inhibitor PMSF by radioligand binding assay
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 439.64, ALogP 6.15, HBA 3, HBD 2, PSA 58.56, QED 0.23
Compound (SMILES): Cc1ccc(-c2cc(NC3CCN(C)CC3)c3cc(C#N)c(OCCCN4CCCC4)cc3n2)o1
InChIKey: CTLBSSWLVZIRCU-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 using polydeoxyinosine polydeoxycytosine DNA as substrate after 15 mins in presence of SAM by TR-FRET assay
Measurement: IC50 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 473.62, ALogP 5.05, HBA 7, HBD 1, PSA 77.56, QED 0.46
Compound (SMILES): CC(=O)N1c2ccccc2N(Cc2cccc(CO)c2)CC1C1CC1
InChIKey: KAKSSILDGRSYCT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y97A mutant BD2 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 336.44, ALogP 3.33, HBA 3, HBD 1, PSA 43.78, QED 0.93
Compound (SMILES): O=C(CCc1cc(Cl)c(CN2CCC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: HIIAUXJGSHQVAZ-XRXSYTHDSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 665.62, ALogP 1.46, HBA 9, HBD 6, PSA 157.04, QED 0.19
Compound (SMILES): N#Cc1cc(Nc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cn1C1CC1
InChIKey: PZZZRQOJGNDQJN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged biotinylated unactivated human recombinant BTK using FITC-labeled Srctide peptide substrate by by mobility shift assay
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 548.58, ALogP 4.69, HBA 10, HBD 3, PSA 147.67, QED 0.27
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1OCc1nc(C)c(C)nc1C
InChIKey: RLEKQEXZHYRQNS-FBMGVBCBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequent addition of substrate measured after 3 mins by Ellman's method
Measurement: IC50 = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 579.75, ALogP 6.44, HBA 7, HBD 2, PSA 98.26, QED 0.15
Compound (SMILES): COc1ccc(-c2nc3cc(NC(=O)[C@H](C)Oc4cccc(F)c4F)ccc3o2)cn1
InChIKey: DYWDDZVJIZPXJJ-LBPRGKRZSA-N
Target: GMP reductase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2T1
Assay: Inhibition of human GMPR2 using GMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 425.39, ALogP 4.58, HBA 6, HBD 1, PSA 86.48, QED 0.49