lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(Br)cc2[nH]cc(-c3cnc(-c4cc(Br)c[nH]4)o3)c12
InChIKey: DIUDONROVOIHIO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) by [33P]-ATP filter binding kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.09, ALogP 5.35, HBA 3, HBD 2, PSA 66.84, QED 0.45
Compound (SMILES): CCOc1ccccc1N1CCN(CCCCCCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIKey: VYUXTFBVDSGWAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5HT6 receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 485.63, ALogP 5.22, HBA 5, HBD 0, PSA 53.09, QED 0.29
Compound (SMILES): N#Cc1ccc2ncc(-c3ncc4[nH]c(=O)n(C5CCOCC5)c4n3)n2c1
InChIKey: SLNLHYXQLPBJQR-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/3 in human Ramos cells harboring beta-lactamase reporter gene assessed as reduction in IL4-induced STAT6 phosphorylation incubated for 2 hrs by FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 361.37, ALogP 1.66, HBA 8, HBD 1, PSA 113.89, QED 0.58
Compound (SMILES): COc1cc(NCc2cc3cc(Cl)c(OCc4ccccn4)cc3[nH]c2=O)ccc1C#N
InChIKey: NRASQWAHCMHZAP-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: IDH1-R132H and IDH1-R132C Enzymatic Assay: Assays were performed in a 384-well black plate. An aliquot of 250 nL of compound was incubated with 10 μL of 30 nM IDH1-R132H or 10 nM IDH1-R132C recombinant protein in assay buffer (50 mM Tris pH=7.5, 150 mM NaCl, 5 mM MgCl2, 0.1% (w/v) Bovine Serum Albumin, and 0.01% Triton X-100) in each well at 25° C. for 15 minutes. After the plate was centrifuged briefly, an aliquot of 10 μL of 2 mM α-ketoglutarate and 20 μM NADPH solution prepared in assay buffer was then added to each well and the reaction was maintained at 25° C. for 45 minutes. An aliquot of 10 μL of diaphorase solution (0.15 U/mL diaphorase and 30 μM Resazurin in assay buffer) was added to each well. The plate was maintained at 25° C. for 15 minutes and then read on a plate reader with excitation and emission wavelengths at 535 nm and 590 nm, respectively. The IC50 of a given compound was calculated by fitting the dose response curve of inhibition of NADPH consumption at a given concentration with the four parameter logistic equation.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 446.89, ALogP 4.65, HBA 6, HBD 2, PSA 100.03, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc2c(-c3cc(F)ccc3O)ccnc2c1O
InChIKey: POMHFYCFTZTHOG-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of topoisomerase 2alpha in human SW620 organoids transfected with EcadPro-RFP reporter assessed as reversion of epithelial-mesenchymal transition by measuring increase in E-cadherin expression after 72 hrs by Hoechst 33342 staining based mCherryRFP reporter gene assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 312.3, ALogP 3.41, HBA 4, HBD 3, PSA 82.45, QED 0.63
Compound (SMILES): Cc1cc(C)c(-c2cc(NC(=O)CSCC(=O)c3ccc4c(c3)Cc3ccccc3-4)n(-c3ccccc3)n2)cc1C
InChIKey: CJIOSPRHOPVRKJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp mediated multidrug resistance in human DU145-TxR cells overexpressing P-gp assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 10 uM after 48 hrs by MTT assay (Rvb = 2120 nM)
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 557.72, ALogP 7.59, HBA 5, HBD 1, PSA 63.99, QED 0.2
Compound (SMILES): COc1ccccc1/C=C/c1nc(Nc2ccc3c(c2)OCO3)c2ccccc2n1
InChIKey: OVDBDNFZYMESOZ-JLHYYAGUSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn A (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 397.43, ALogP 5.28, HBA 6, HBD 1, PSA 65.5, QED 0.49
Compound (SMILES): Cc1cc(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)ccc1Oc1ccnc(NC(=O)C2CC2)c1
InChIKey: QMILKASSWHCTOF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Displacement of fluorescein labeled ATP probe from His/GST-tagged c-Met (unknown origin) incubated for 60 mins by HTRF assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 498.51, ALogP 5.07, HBA 6, HBD 2, PSA 102.32, QED 0.37
Compound (SMILES): CS(=O)(=O)NC1CCCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)C1
InChIKey: MHBBEPGMTPLJJK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 504.64, ALogP 1.08, HBA 11, HBD 2, PSA 139.46, QED 0.5
Compound (SMILES): CCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: ULQLIUHMFMGRIO-BLZQOCCISA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor expressed in CHO-K1 cells harboring firefly luciferase gene after 20 hrs by One-Glo luciferase reporter gene assay
Measurement: IC50 = 1546 nM (pChEMBL 5.809999942779541)
Descriptors: MW 459.67, ALogP 6.12, HBA 3, HBD 1, PSA 40.54, QED 0.54
Compound (SMILES): COc1ccc(-c2nnc(-c3cc(OC(F)(F)F)ccc3-n3ccnc3)o2)cc1OC
InChIKey: QDBAGSYNQOBNDU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Negative allosteric modulation of mGlu3 receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.36, ALogP 4.51, HBA 8, HBD 0, PSA 84.43, QED 0.44
Compound (SMILES): CCn1cncc1-c1c[nH]c2ccc(OC(F)(F)F)cc12
InChIKey: GRSQXDFCYGJDMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human recombinant 5-HT7B receptor expressed in HEK293 cells measured after 1 hr by microbeta scintillation counting method
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 295.26, ALogP 3.95, HBA 3, HBD 1, PSA 42.84, QED 0.79
Compound (SMILES): O=c1cc(NCCCN2CCN(c3nccc4ccc(F)cc34)CC2)c2c(o1)CCS(=O)(=O)C2
InChIKey: RLIMKAAJGCMTSO-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus ATCC 29213 DNA topoisomerase 4 subunit ParC assessed as reduction in decatenation of kinetoplast DNA incubated for 30 mins by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 486.57, ALogP 2.42, HBA 8, HBD 1, PSA 95.75, QED 0.53
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: QQODMJRPCBCHDU-PCZBOVPISA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12391
Assay: Antagonist activity at rat alpha6alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 5432 nM (pChEMBL 5.260000228881836)
Descriptors: MW 1694.97
Compound (SMILES): Cc1cccc(NC(=O)CSc2n[nH]c(-c3ccccc3O)n2)c1C
InChIKey: WHBHHAKSCKVYCJ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of recombinant human His-tagged PDK4 expressed in Escherichia coli using PDH E1 as substrate measured after 30 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 354.44, ALogP 3.52, HBA 5, HBD 3, PSA 90.9, QED 0.61
Compound (SMILES): Nc1cccc(S(=O)(=O)[N-][N+](=O)[O-])c1.[Ag+]
InChIKey: KSIQFYQTAYFXEJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 216.2, ALogP 0.52, HBA 5, HBD 1, PSA 117.4, QED 0.45
Compound (SMILES): CS(=O)(=O)Nc1cc(C2=CCOCC2)cnc1Cl
InChIKey: PGVPPOVJVOILFT-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 preincubated for 15 mins followed by substrate addition measured after 60 mins by HTRF method
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 288.76, ALogP 1.91, HBA 4, HBD 1, PSA 68.29, QED 0.86
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: OUAQDSRODQVGCE-MMAQKVFFSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.073 nM (pChEMBL 10.140000343322754)
Descriptors: MW 3726.25
Compound (SMILES): CC1(C(=O)O)CCN(c2ccc(-c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)cn2)CC1
InChIKey: VMJVFCJARTVPOG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 447.93, ALogP 5.03, HBA 5, HBD 2, PSA 95, QED 0.46
Compound (SMILES): O=C(NNC(=S)Nc1ccc(Cl)c(Cl)c1)c1ccccc1O
InChIKey: FNTHJTUPRVAXFZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant acetylcholinesterase using acetylthiocholine as substrate after 30 mins by spectrophotometric analysis
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 356.23, ALogP 3.33, HBA 3, HBD 4, PSA 73.39, QED 0.49
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NC=O)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KRGVGXOQWKCFDW-HYPLIVHBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human f10a using Mes-DArg-Pro-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 695.82, ALogP 0.96, HBA 8, HBD 7, PSA 201.85, QED 0.11
Compound (SMILES): CC(C)c1cccc(C2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)c1
InChIKey: RRZDZCQQAMZZMU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) assessed as decrease in demethylation of substrate using peptide (H3(1-21)K4-Me3-GGKBiotin) as substrate and 2OG as cosubstrate pre-incubated for 15 mins before substrate addition followed by centrifugation for 15 secs and measured after 20 mins by Alphascreen assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 442.57, ALogP 4.05, HBA 6, HBD 1, PSA 79.7, QED 0.49
Compound (SMILES): CCCCCn1cc(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2cccnc21
InChIKey: QDZHLYBDQFZWCJ-OAHLLOKOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in AtT-20 cells measured every 2 secs for 2 mins by FLIPR assay
Measurement: EC50 = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 344.46, ALogP 2.86, HBA 4, HBD 2, PSA 90.01, QED 0.76
Compound (SMILES): COC(=O)C1CCN(C(=O)c2ccc(CS(=O)(=O)c3ccc4nc(N)sc4c3)cc2)CC1
InChIKey: SIBBAJXMEUBMDM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 473.58, ALogP 2.88, HBA 8, HBD 1, PSA 119.66, QED 0.57
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(c2ccc(Cl)cc2)C3)n(C)c1=O
InChIKey: JOJMEKIQIVONGO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human A2B receptor expressed in CHO cell membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 345.79, ALogP 1.11, HBA 7, HBD 0, PSA 65.06, QED 0.66
Compound (SMILES): COC[C@]1(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC[C@H](C(=O)O)CC1
InChIKey: VTXAHBUSZIDRJU-ATANMQQVSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at human Gal4-fused RORbeta LBD (200 to 559 residues) expressed in human Jurkat cells measured after 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 671.6, ALogP 5.92, HBA 5, HBD 1, PSA 100.98, QED 0.28
Compound (SMILES): Oc1ccc2c(c1)CCCC(c1ccc3[nH]ncc3c1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIKey: JNSMJDOPJIDEFF-MHZLTWQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Estrogen Receptor Coactivator Assay: It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-binding domain, (ii) Tb-labeled His6 antibody, (iii) a fluorescein-labeled PGC1α coactivator peptide (EAEEPSLLKKLLLAPANTQ), and (iv) estradiol, results in a decrease of the TR-FRET signal due to dissociation of the coactivator peptide. His6-ERα298-554 proteins were expressed as WT or D538G or Y537S mutants in E. coli and purified by affinity chromatography. The assay works in a homogeneous mix-and-read format. In a typical experiment, a 4 μL mixture of 0.5 nM His6-ERα298-554, 0.5 nM Tb-labeled His6 antibody, 250 nM PGC1a peptide, and 3 nM estradiol in 100 mM potassium phosphate, pH 7.4, 0.01% Tween-20, 0.02% NaN3, 5 mM DTT, was added to 40 nL test compound in DMSO and incubated overnight at room temperature. The TR-FRET 520:495 nm emission ratio was calculated and used to determine the IC50 value from a dose response curve fit to the 4-parameter logistic equation. The antagonist activity with respect to estrogen receptors in this test is given by the concentration which inhibits 50% of the estrogen receptor activity (or IC50) in nM.
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 497.61, ALogP 6.38, HBA 4, HBD 2, PSA 61.38, QED 0.31
Compound (SMILES): O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1O)c1ccc([N+](=O)[O-])cc1
InChIKey: IEZFSMIWEFOJSW-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase class 2 (SINGLE PROTEIN), Synechocystis sp. (strain PCC 6803 / Kazusa)
UniProt: Q55664
Assay: Inhibition of recombinant Synechocystis sp. PCC 6803 FBA2 expressed in Escherichia coli BL21 (DE3) using FBP as substrate measured over 5 mins
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 362.32, ALogP 2.34, HBA 7, HBD 3, PSA 147.64, QED 0.32
Compound (SMILES): CCc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4o3)CC2)c1Cl
InChIKey: DRRONPWFEYCYOF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHO cells assessed as stimulation of mitogenesis incubated for 16 hrs in presence of [3H]thymidine by scintillation spectrometric analysis
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 439.99, ALogP 4.98, HBA 4, HBD 1, PSA 48.72, QED 0.5
Compound (SMILES): Cc1ccc(COc2ccc3cc(/C=C4\SC(=S)N(C(Cc5c[nH]c6ccccc56)C(=O)O)C4=O)ccc3c2)cc1
InChIKey: MCMHPYLLTIIZMQ-MNDYBZJGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant GST-tagged TCPTP (catalytic domain 41 to 1075 residues) expressed in Escherichia coli BL21 (DE3) using pNPP as substrate measured for 2 mins by colorimetric analysis
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 578.72, ALogP 7.11, HBA 5, HBD 2, PSA 82.63, QED 0.15
Compound (SMILES): S=C1Sc2ccc(Cl)cc2C2=NCCN12
InChIKey: QTUPZKLWJSUPTJ-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal His6/SUMO-tagged/C-terminal SII-tagged HDAC4 expressed in Escherichia coli BL21 DE3 using Boc-Lys(TFA)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 254.77, ALogP 2.79, HBA 3, HBD 0, PSA 15.6, QED 0.66
Compound (SMILES): CCCOc1cccc(CNC(=O)c2ccc(-c3ccncc3)cc2)c1
InChIKey: LFGRESLGCGHUEH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of C-terminal 4His-tagged CYP2D6 (unknown origin) expressed in Escherichia coli by spectrophotometric analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 346.43, ALogP 4.47, HBA 3, HBD 1, PSA 51.22, QED 0.69
Compound (SMILES): NC(=O)c1nc(-c2c(F)cccc2Cl)oc1Nc1ccc(C(=O)N2CCOCC2)cc1
InChIKey: HEDPDFHTQKEORT-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human Jurkat cells assessed as reduction in IFN-alpha stimulated TYK2 phosphorylation by caspase3/7 reagent-based Western blot analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 444.85, ALogP 3.45, HBA 6, HBD 2, PSA 110.69, QED 0.62
Compound (SMILES): O=C(NCc1ncccc1Cl)c1cnn(CCNCCc2nc3ccccc3[nH]2)c1
InChIKey: UNTFICNNARKOSE-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 423.91, ALogP 2.57, HBA 6, HBD 3, PSA 100.52, QED 0.36
Compound (SMILES): COc1ccc(OCCN2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)cc1
InChIKey: HAZPAMUWUHDPDA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 379.46, ALogP 3.01, HBA 4, HBD 1, PSA 57.8, QED 0.72
Compound (SMILES): CCCCN(c1nc2cc(NC(C)=O)ccc2o1)[C@H](C)c1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: JEZROQYOPGEECH-GOSISDBHSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P97468
Assay: Inhibition of chemR23 expressed in mouse BA/F3 cells assessed as reduction in chemerin-induced intracellular calcium ion concentration preincubated for 45 mins followed by chemerin addition
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 495.59, ALogP 6, HBA 7, HBD 2, PSA 112.83, QED 0.26
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)C2CC2)c2ccc(Cc3cnc4ccccc4c3)cc21.O=C(O)C(F)(F)F
InChIKey: SAXBSCKNEMJORC-GEEUVROYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in rat C6 cell membranes assessed as stimulation of [35S]GTPgammaS binding measured after 1 hr
Measurement: EC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 548.69, ALogP 5.02, HBA 5, HBD 3, PSA 108.55, QED 0.3
Compound (SMILES): C#CCOc1ccc(Br)cc1/C=N/Cc1ccc(S(N)(=O)=O)cc1
InChIKey: YHDICWOVAPWQEH-UDWIEESQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 407.29, ALogP 2.73, HBA 4, HBD 1, PSA 81.75, QED 0.59
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccc(F)c(F)c1OC
InChIKey: YJELMXAGNJWBFO-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in human whole blood assessed as inhibition of IFNalpha-induced STAT5 phosphorylation preincubated for 1 hr followed by IFNalpha stimulation and measured after 15 mins by fluorescence assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 403.36, ALogP 3.75, HBA 6, HBD 3, PSA 88.17, QED 0.58
Compound (SMILES): NC(=O)CNC(=O)C1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: BKCCBMUKRJSSII-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) expressed in baculovirus expression system by kinase-glo luminescence assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 515.53, ALogP 0.8, HBA 10, HBD 2, PSA 144.39, QED 0.47
Compound (SMILES): C[C@@H]1OCC2(CCN(c3nc(N)c(Sc4cccnc4C(F)(F)F)c(=O)n3C)CC2)[C@@H]1N
InChIKey: QZHZIDHAIVAHMD-SMDDNHRTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichia coli BL21 Star (DE3) using DiFMUP as surrogate substrate as preincubated for 30 to 60 mins followed by substrate addition and measured after 30 mins bpV-based fluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 470.52, ALogP 2.26, HBA 9, HBD 2, PSA 112.29, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: YTVPHUOIOAOYGF-NIIWIZIZSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.037 nM (pChEMBL 10.430000305175781)
Descriptors: MW 3890.41
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc4c(c3)CN(c3cncnc3)C4)cc(C(F)(F)F)c2)cn1
InChIKey: MWMYCVZMLJHCIH-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of His-tagged human TrkB expressed in baculovirus expression system using Tyr1 peptide as substrate after 1.5 hrs by FRET-based Z-LYTE assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 464.45, ALogP 4.76, HBA 6, HBD 1, PSA 75.94, QED 0.47
Compound (SMILES): COC[C@H]1Cn2cc(-c3nc(Nc4ccnn4C)ncc3C)nc2C(=O)N1Cc1ccc(F)c(F)c1
InChIKey: HVIGNZUDBVLTLU-MRXNPFEDSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of recombinant full length human His-tagged ARK5 expressed in baculovirus expression system
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 494.51, ALogP 3.07, HBA 9, HBD 1, PSA 102.99, QED 0.42
Compound (SMILES): CN[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(N)=O)C(C)C
InChIKey: XENVYAWQKKAWML-JAPLIAJXSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Agonist activity at rat AT1aR expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 962.08, ALogP -2.27, HBA 13, HBD 14, PSA 389.27, QED 0.02
Compound (SMILES): Nc1cc(SCc2ccccc2F)c2nn[nH]c2n1
InChIKey: JMLWUWYLBNAXLU-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human PMN leukocytes MPO peroxidation activity using H2O2 as substrate preincubated for 10 mins followed by H2O2 addition and measured for 15 mins by amplex red reagent based assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 275.31, ALogP 2.37, HBA 5, HBD 2, PSA 80.48, QED 0.72
Compound (SMILES): COc1cc(-c2cn3c(=O)n(-c4ccccc4)nc3c(N)n2)cc(OC)c1OC
InChIKey: ZVNUQVQHRWHRQA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity by Glo-sensor cAMP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 393.4, ALogP 2.16, HBA 9, HBD 1, PSA 105.9, QED 0.55
Compound (SMILES): Cn1ccnc1CN1CCC2(CC1)NC(=O)N(c1ccc(-c3ccccc3)cc1)C2=O
InChIKey: GQSZWOLSFLBCNU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A (unknown origin) using H3 K9Me3 (1 to 15 residues) as substrate
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 415.5, ALogP 3.18, HBA 5, HBD 1, PSA 70.47, QED 0.66
Compound (SMILES): CCCNNC(=O)c1cccc(CN(CCc2c(C)[nH]c3ccccc23)C(=O)OC(C)(C)C)c1
InChIKey: XWDIWEIGCUIFRS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (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 micro plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 464.61, ALogP 5.1, HBA 4, HBD 3, PSA 86.46, QED 0.3
Compound (SMILES): O=c1[nH]cc(Cl)cc1Nc1ncc2[nH]c(=O)n([C@@H]3CCOc4c(F)cccc43)c2n1
InChIKey: HVJIWBVMMZRJNS-CQSZACIVSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/3 in human Ramos cells harboring beta-lactamase reporter gene assessed as reduction in IL4-induced STAT6 phosphorylation incubated for 2 hrs by FRET assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 428.81, ALogP 2.72, HBA 7, HBD 3, PSA 117.69, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(C[Te]c2ccc3ccccc3c2)cc1
InChIKey: KMTRVILICSAYCY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 2401 nM (pChEMBL 5.619999885559082)
Descriptors: MW 424.98
Compound (SMILES): CCOc1ccc(CN2CCCCC2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.O=C(O)C(F)(F)F
InChIKey: YIOASLYSFGWMAA-JIDHJSLPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgammaS binding incubated for 1 hr by by liquid scintillation counting assay
Measurement: EC50 = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 439.6, ALogP 3.58, HBA 5, HBD 3, PSA 87.82, QED 0.56
Compound (SMILES): COC(=O)[C@@H]1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccccc1
InChIKey: GZJKGWRWCBDNPT-WBVHZDCISA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 78.8 nM (pChEMBL 7.099999904632568)
Descriptors: MW 374.42, ALogP 1.6, HBA 5, HBD 1, PSA 106.77, QED 0.82
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)n(C2CCCC2)c(=O)n3C)c(C)c1
InChIKey: QKBGNVCABCTNCY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus expression system measured after 60 mins by LanthaScreen assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 353.43, ALogP 3.31, HBA 7, HBD 1, PSA 73.97, QED 0.78
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccnc(N)c3)cc2)c1
InChIKey: PJISZTIOUZPTEW-CQSZACIVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of C-terminal 4His-tagged CYP3A4 (unknown origin) expressed in Escherichia coli by spectrophotometric analysis
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 347.42, ALogP 3.83, HBA 4, HBD 2, PSA 77.24, QED 0.74
Compound (SMILES): C[C@H](Nc1ccc(S(=O)(=O)Nc2nccs2)cc1Cl)c1ccccc1
InChIKey: OHPHZNJGEVSWMX-LBPRGKRZSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use of the cell permeable, sodium sensitive dye ANG2 to quantify sodium ion influx through sodium channels which are maintained in an open state by use of sodium channel modulators. This high throughput sodium influx assay allows for rapid profiling and characterization of sodium channel blockers.In general, Trex HEK293 cells were stably transfected with an inducible expression vector containing the full-length cDNA coding for the desired human sodium channel α-subunit and with an expression vector containing full length cDNA coding for the β1-subunit. Sodium channel expressing cell lines were induced with tetracycline (1 μg/mL) and plated on 384-well PDL-coated plates at a density of 25K-30K cells/well in culture media (DMEM, containing 10% FBS and 1% L-glutamine). After overnight incubation (37° C., 5% CO2), culture media was removed and cells were loaded with 5 uM ANG2 dye for 1-1.5 h in Buffer 1 (155 mM NMDG, 5 mM KCl, 2 mM CaCl2, 1 mM MgCl2, 10 mM HEPES, 10 mM glucose, adjusted with Tris to pH 7.4). Access dye was removed and cells were incubated with test compounds for 1 hr in buffer 1 containing sodium channel modulator(s) at room temperature. Hamamatsu FDSS μCell was used to perform a 1:1 addition of Na/K challenge buffer (140 mM NaCl, 20 mM HEPES, 1 mM CaCl2, 15 mM KCl, 1 mM MgCl2, 10 mM glucose, adjusted with Tris to pH 7.4) and simultaneously read plates at excitation wavelength of 530 nm and emission wavelength set at 558 nm. Percent inhibition of sodium ion influx was calculated for each test compound at each test concentration to determine the IC50 values.
Measurement: IC50 = 3971 nM (pChEMBL 5.400000095367432)
Descriptors: MW 393.92, ALogP 4.77, HBA 5, HBD 2, PSA 71.09, QED 0.63
Compound (SMILES): Cc1cccc(-c2cnc3ccn(CC(=O)N(C)C)c3c2)c1
InChIKey: XIIQHMZCKCZFDP-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.37, ALogP 3.1, HBA 3, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): COc1cc2cn[nH]c2cc1-c1ccc(F)c2c(N)c(C(N)=O)cnc12
InChIKey: RFCJOYPMBVRHBV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of recombinant human N-terminal GST-fused TEC catalytic domain (359 to 631 residues) expressed in baculovirus expression system using biotin-labelled STK/TK as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 351.34, ALogP 2.61, HBA 5, HBD 3, PSA 119.91, QED 0.52
Compound (SMILES): CCCCOC(=O)C(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@@H]21
InChIKey: AUMCYBWLZBTQLN-QZTJIDSGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in HEK293 cells assessed as decrease in forskolin-stimulated cAMP levels after 30 mins
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 402.53, ALogP 4.6, HBA 5, HBD 2, PSA 75.99, QED 0.41
Compound (SMILES): C[C@@H]1OCC2(CCN(c3cnc4c(-c5cccc(Cl)c5Cl)n[nH]c4n3)CC2)[C@@H]1N
InChIKey: HNONCNSCKGVMAR-BBATYDOGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of of SHP2 in human KYSE520 cells assessed as suppression of ERK phosphorylation after 2 hrs by AlphaScreen SureFire Phospho-ERK1/2 assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 433.34, ALogP 3.66, HBA 6, HBD 2, PSA 92.95, QED 0.64
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: HHGDUTJHZKFJND-ODXRWUIZSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK136 from human NPY Y1 receptor expressed in human MCF7 cells by liquid scintillation counting
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 1706.04
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(SC2CCCCC2)cc1Cl
InChIKey: JUVRPCRQYSAHSW-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 406.96, ALogP 2.52, HBA 5, HBD 3, PSA 109.49, QED 0.6
Compound (SMILES): S=C1Sc2ccc(Br)cc2C2=NCCN12
InChIKey: KZIZEDNFZLTFGR-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC5 expressed in baculovirus infected Sf9 cells using Boc-Lys(TFA)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 299.22, ALogP 2.9, HBA 3, HBD 0, PSA 15.6, QED 0.69
Compound (SMILES): COc1cc(Br)cc2[nH]cc(-c3cnc(-c4ccc(Br)[nH]4)o3)c12
InChIKey: KKRMILJOOIDRQT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) by [33P]-ATP filter binding kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.09, ALogP 5.35, HBA 3, HBD 2, PSA 66.84, QED 0.45
Compound (SMILES): CCCNc1ccc2c3c(cccc13)C(=O)N(CCCCCC(=O)NO)C2=O
InChIKey: UODZPFZHXUXNPW-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant N-terminal GST-tagged human HDAC7 (518 to 991 residues) expressed in Baculovirus infected insect cells using Boc-K(Ac)-AMC as substrate by fluorimetric assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 383.45, ALogP 3.32, HBA 5, HBD 3, PSA 98.74, QED 0.27
Compound (SMILES): CON=C1CCC(CN2CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)CC1
InChIKey: AYAYNILHZVAVDH-YSMPRRRNSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 499.52, ALogP 3.9, HBA 9, HBD 0, PSA 101.17, QED 0.45
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(F)cc4)nnn3C3CCNCC3)n2)c1
InChIKey: KNBRONAEQNUZRY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of BRD2 C-terminal bromodomain 2 (unknown origin) expressed in Escherichia coli Bl21(DE3) by alpha-screen assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 443.53, ALogP 4.83, HBA 7, HBD 2, PSA 80.55, QED 0.46
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CNCc1ccc(S(=O)(=O)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IBQWAPRWALYKBM-IMNFJDCFSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of biotinylated AVPF from N-terminal His tagged recombinant human XIAP-BIR3 Lys311Ala mutant expressed in Escherichia coli BL21(DE3) cells incubated for 8 hrs by DELFIA
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 604.71, ALogP -0.27, HBA 8, HBD 5, PSA 179.8, QED 0.18
Compound (SMILES): CCOC(=O)N1CCC(=CC#Cc2cccc(F)c2)CC1
InChIKey: ZOPXFORFWFSWGB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]MPEP from rat mGlu1 receptor expressed in CHO-TREx cell membranes after 30 mins by liquid scintillation spectrometric analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 287.33, ALogP 3.36, HBA 2, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): O=C(Cn1ccc2ncc(-c3cccc(C(F)(F)F)c3)cc21)NC1CC1
InChIKey: KBTLQCNLMSTKOK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-1-(azetidin-1-yl)-2-(6-(4-fluoro-3-methylphenyl)-1H-pyrrolo[3,2-b]pyridin-1-yl)ethanone from rat adult cortex GluN2B receptor measured after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 359.35, ALogP 4, HBA 3, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): Cl.Cl.Cl.O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3ccccc3[nH]2)n1
InChIKey: ZBVCLZMNYXJVMV-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 408.44, ALogP 2.39, HBA 6, HBD 3, PSA 108.73, QED 0.37
Compound (SMILES): COC[C@@H](C)Nc1cc(NC(=O)N2CCCc3cc(CN4CCCCOC4=O)c(C=O)nc32)ncc1C#N
InChIKey: KKJMPXBLFLQRJJ-QGZVFWFLSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.58, ALogP 3.32, HBA 9, HBD 2, PSA 149.78, QED 0.5
Compound (SMILES): COc1ccc(CCOCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: WZYKETQNVWSQLW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE expressed in HEK293 cells using acetylcholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 418.58, ALogP 5.96, HBA 4, HBD 1, PSA 43.38, QED 0.39
Compound (SMILES): C=CC(=O)N1CC[C@H](n2cc(-c3cc4cc(C)cc(OC)c4s3)c3c(N)ncnc32)C1
InChIKey: ZMYXCQOKPQVAIY-HNNXBMFYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 113.4 nM (pChEMBL 6.949999809265137)
Descriptors: MW 433.54, ALogP 4.17, HBA 7, HBD 1, PSA 86.27, QED 0.49
Compound (SMILES): CC(F)(F)CN1C(=O)[C@]2(C)COCCN2c2nc(-c3ccc(NC(=O)NC4CC4)cc3)ncc21
InChIKey: TVISMJDQTRLBBY-QFIPXVFZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 >= 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 472.5, ALogP 3.02, HBA 6, HBD 2, PSA 99.69, QED 0.69
Compound (SMILES): COc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1nc(Nc2ccccc2C(N)=O)c2cc[nH]c2n1
InChIKey: BHYCJHSPIJOFSJ-RMKNXTFCSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P21146
Assay: Inhibition of bovine GRK2 using tubulin as substrate measured after 4 hrs by [gamma-32P]-ATP assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 500.56, ALogP 3.61, HBA 8, HBD 5, PSA 150.29, QED 0.21
Compound (SMILES): Cc1cc(N2CC(C(=O)N/N=C/c3ccc(Br)cc3)CC2=O)c(Cl)c(C)c1S(N)(=O)=O
InChIKey: SPSNHNYTLIKLAR-PGGKNCGUSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human CA6 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 527.83, ALogP 2.87, HBA 5, HBD 2, PSA 121.93, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: GGNLRFMGAYAJOC-ILVPIRNXSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK570 cell membranes co-expressing RAMP3 incubated for 120 mins by scintillation proximity assay
Measurement: IC50 = 0.389 nM (pChEMBL 9.40999984741211)
Descriptors: MW 4401.98
Compound (SMILES): CN1CCN(c2ccc(-c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)Nc5ccc(F)cc56)ccc34)cn2)CC1
InChIKey: IWDQHFKKTHSUKI-IDISGSTGSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition Assay: Aurora A inhibition was determined using the Z-Lyte assay kit from Invitrogen. The assay was performed using the recommended manufacturer's instructions with 20 μM ATP and 12 nM Aurora A (Invitrogen cat #PV3612). The % inhibition values were determined according to the manufacturer's directions and IC50 values were obtained using a non-linear 4 point logistic curve fit (XLfit4, IDBS)
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 468.54, ALogP 3.89, HBA 5, HBD 2, PSA 77.15, QED 0.48
Compound (SMILES): Cc1cc(C)c(-c2cc(NC(=O)CSc3n[nH]c(C4CC4)n3)n(-c3ccccc3)n2)cc1C
InChIKey: DBAZHNMKICPZRD-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of spin-labelled adenine nucleotide interaction with human P-gp expressed in Escherichia coli BL21 (DE3) assessed as apparent dissociation constant by ESR analysis (Rvb = 36.5 +/- 3.6 uM)
Measurement: Kd = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 458.59, ALogP 5.19, HBA 6, HBD 2, PSA 88.49, QED 0.37
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccn2)cc1)C[C@@H]1C[C@H]1c1cc(F)ccc1OC.Cl
InChIKey: SSQQZDDUGAUYAE-ZFGDHOEWSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]-SCH23390 from recombinant human D5 receptor transiently expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 489.64, ALogP 5.92, HBA 4, HBD 1, PSA 54.46, QED 0.3
Compound (SMILES): COc1cccn(CC(=O)NCCc2ccc(-c3ccccc3)cc2)c1=S
InChIKey: DHHBMHIBSJVIFD-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Competitive inhibition of human recombinant ERAP2 expressed in baculovirus infected sf9 cells using R-AMC as substrate incubated for 5 to 10 mins by Michaelis-Menten analysis
Measurement: Ki = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 378.5, ALogP 4.25, HBA 4, HBD 1, PSA 43.26, QED 0.63
Compound (SMILES): O=C(O)c1c[nH]c2c(ccc3cccnc32)c1=O
InChIKey: XZZHOJONZJQARN-UHFFFAOYSA-N
Target: Methylcytosine dioxygenase TET1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFU7
Assay: Inhibition of tetracyclin/Dox-inducible N-terminal 3xFLAG/C-terminal GFP tagged human TET1 catalytic domain (1481 to 2136 residues) expressed in human U2OS cells assessed as reduction in 5-hydroxymethylcytosine level incubated for 24 hrs by immunofluorescence analysis
Measurement: EC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 240.22, ALogP 1.77, HBA 3, HBD 2, PSA 83.05, QED 0.63
Compound (SMILES): O=C(O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIKey: KISZAGQTIXIVAR-VWLOTQADSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha D538G mutant degradation in human SK-BR-3 cells incubated for 24 hrs in presence of beta-estradiol by luciferase gene assay
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 554.49, ALogP 7.8, HBA 3, HBD 1, PSA 49.77, QED 0.31
Compound (SMILES): CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2C1=O
InChIKey: AUYCSWFYKYVCLD-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: MAP4K4 Kinase panel
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 482.52, ALogP 1.88, HBA 8, HBD 2, PSA 112.3, QED 0.55
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(Sc2ccccc2)cc1Cl
InChIKey: BMTAXVGCZUSPJX-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 400.91, ALogP 2.25, HBA 5, HBD 3, PSA 109.49, QED 0.62
Compound (SMILES): CCn1nc(-c2ccc3scnc3c2)c(C(N)=O)c1NC
InChIKey: HDMLUZMVBVBTJX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of full length His-Tev-tagged LCK (unknown origin) expressed in baculovirus expression system using Tamra-p34cdc2-derived peptide as substrate after 1 hr by IMAP based fluorescent polarization assay
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 301.38, ALogP 2.32, HBA 6, HBD 2, PSA 85.83, QED 0.77
Compound (SMILES): CN(Cc1cnc2ccccn12)C(=O)c1cc(COc2ccc3c(c2)OCO3)[nH]n1
InChIKey: NHYXEHRLFDHBCG-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Binding affinity to SUMO-fused/His-tagged PDK4 (unknown origin) expressed in Escherichia coli by isothermal calorimetric titration analysis
Measurement: Kd = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 405.41, ALogP 2.64, HBA 7, HBD 1, PSA 93.98, QED 0.53