lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1nccs1)C(c1cc(F)ccc1O)N1Cc2ccc(-c3ccc(N4CCNCC4)cc3)cc2C1=O
InChIKey: VHQVOTINPRYDAO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/C797S mutant (unknown origin) phosphorylation expressed in mouse BaF3 cells measured after 4 hrs by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 543.62, ALogP 4.4, HBA 7, HBD 3, PSA 97.8, QED 0.33
Compound (SMILES): Cc1cc(N2CC(C(=O)N/N=C/c3ccc(Br)cc3)CC2=O)cc(C)c1S(N)(=O)=O
InChIKey: FZSUWIXCCPYYTK-AUEPDCJTSA-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 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 493.38, ALogP 2.22, HBA 5, HBD 2, PSA 121.93, QED 0.49
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(S(=O)(=O)c2ccccc2)cc1Cl
InChIKey: KLUHDZWPAPUVIW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 418.88, ALogP 0.54, HBA 6, HBD 3, PSA 143.63, QED 0.62
Compound (SMILES): CN[C@@H]1CCN(c2ccnc(NCC(C)(C)C)n2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: NTQLSJGSTCMHOU-NVJADKKVSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of 5 nM [3H-pyrilamine from human H1R expressed in Sf9 cell membranes co-expressing RGS4 by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 263.39, ALogP 1.73, HBA 5, HBD 2, PSA 53.08, QED 0.87
Compound (SMILES): COc1ccc(N2CCN(CCCCCCN3C(=O)c4cccc5cccc3c45)CC2)cc1
InChIKey: XPJNHBUTMFYRJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from recombinant human 5HT7B receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 3743 nM (pChEMBL 5.429999828338623)
Descriptors: MW 443.59, ALogP 5.19, HBA 4, HBD 0, PSA 36.02, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DUFALFUKSDKXCW-FBBMDGLLSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]-NMS from human muscarinic M5 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 811, ALogP 3.49, HBA 9, HBD 7, PSA 215.3, QED 0.09
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cccc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
InChIKey: LVTAMMPAQQMIPZ-OZXSUGGESA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant in human HT-1080 cells assessed as suppression of 2-HG production incubated for 48 hrs by LC-MS analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 581.98, ALogP 4.93, HBA 5, HBD 1, PSA 106.4, QED 0.43
Compound (SMILES): Cc1cc(N2CCC(C3c4c(F)cccc4-c4cncn43)CC2)ccc1-c1cnn(C)c1
InChIKey: ILDDTQOAULOQBC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate measured after 10 mins in presence of NADPH by UHPLC-MS/MS analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 427.53, ALogP 5.22, HBA 5, HBD 0, PSA 38.88, QED 0.45
Compound (SMILES): CCc1cc(F)c2nc(N3CCC(N[C@H]4CCCOC4)CC3)c(-c3nc(C)no3)cc2c1
InChIKey: NWDCTXUFRKENTN-IBGZPJMESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: OPR Mu Antagonist Assay: The purpose of this assay is to confirm the potency and selectivity of compounds synthesized to be OPRK1 Antagonists. This assay monitors the OPRMu1 activation, in membrane recruitment of β-arrestin. The assay monitors GPCR-β-arrestin proximity using low affinity fragment complementation of beta-galactosidase (beta-gal). It employs U20S cells which express OPRMu1 fused to the complementary beta-gal fragment (enzyme acceptor). As designed, compounds that act as antagonists will prevent receptor activation resulting in reduce well luminescence. Compounds were tested in triplicate using a 10-point, 1:3 dilution series starting at a nominal concentration of 10 micromolar.The Discover X OPRMu1-U20S cell line was routinely cultured in T175 flasks at 37° C., 5% CO2 and 95% relative humidity (RH). The growth media consisted of DMEM/F12 1:1 Media supplemented with 10% v/v heat inactivated fetal bovine serum, 25 mM HEPES, Non-essential amino acids, 1 mM Sodium Pyruvate, 1× antibiotic mix (penicillin streptomycin) plus 500 ug/mL Geneticin and 300 ug/mL Hygromycin (selection antibiotics).On Day 1 of the assay, 5000 cells in 20 ul of assay buffer (Discover X's Cell Plating Reagent 5) were seeded into each well of a 384 Corning 3570 standard white plate, and incubated 16-24 hours at 37° C., 5% CO2 and 95% (RH). On Day 2, 100 nl of test compound in DMSO was added to the appropriate wells, 100 nl of DMSO added to control wells and plates were incubated for 30 min at 37° C., 5% CO2 and 95% (RH). Next 100 nl of DAMGO OPRMu1 or DMSO in assay media (EC80 Challenge consists of 100 nl of 50 uM DAMGO, final assay concentration=250 nM, 100% Response wells receive 100 nl 200 uM DAMGO). After incubation for 3 hours at 37° C., 5% CO2 and 95% (RH), 10 ul of Path Hunter Detection Mix is added to each well, plate placed on a plate rotator/mixer for 10 minutes and then incubated at room temperature, in the dark for 1 hour. Well luminescence was measured on Perkin Elmer's Envision.The Percent Inhibition was calculated from the median ratio as follows:% ⁢ ⁢ Inhibition = 100 - ( 1 ⁢ 0 ⁢ 0 ⁢ ( Compound ⁢ ⁢ Well - 0 ⁢ % ⁢ ⁢ Response ⁢ ⁢ Well EC ⁢ ⁢ 80 ⁢ ⁢ Control ⁢ ⁢ Well - 0 ⁢ % ⁢ ⁢ Response ⁢ ⁢ Well ) )where:    COMPOUND WELL is defined as the well containing test compound;    EC80 CONTROL WELL is defined as wells containing DAMGO challenge (250 nM final)=0% inhibition; and    0% RESPONSE WELL is defined as wells containing DMSO=100% inhibition.IC50 is defined as the concentration of compound required to achieve 50% inhibition.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 439.54, ALogP 4.03, HBA 7, HBD 1, PSA 76.31, QED 0.64
Compound (SMILES): COc1cc(Nc2ccnc3ccc(Br)cc23)cc(OC)c1OC
InChIKey: AUOSKLDNVNGKRR-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to C-terminal AVI-tagged GAK (unknown origin) (12 to 347 residues) expressed in Escherichia coli after 1.5 hrs by TR-FRET assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 389.25, ALogP 4.77, HBA 5, HBD 1, PSA 52.61, QED 0.68
Compound (SMILES): Fc1cccc2c1SC(=S)N1CCCN=C21
InChIKey: QJICPVISGOAFSU-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 252.34, ALogP 2.67, HBA 3, HBD 0, PSA 15.6, QED 0.66
Compound (SMILES): CC[C@H](Nc1nc(N)nc(C)c1C#N)c1nc2cccc(CCCCCC(=O)NO)c2c(=O)n1-c1ccccc1
InChIKey: TZFMCSSETKBUSI-QFIPXVFZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta assessed as reduction in PIP3 product complex formation by measuring displacement of biotin-labelled PIP3 from complex using PIP2 as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 540.63, ALogP 4.11, HBA 10, HBD 4, PSA 171.84, QED 0.12
Compound (SMILES): Cc1c(Cl)ccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C
InChIKey: HAJMGMXAZZMTQV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of human Gal4-fused PPARgamma LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 358.25, ALogP 4.32, HBA 5, HBD 2, PSA 75.11, QED 0.47
Compound (SMILES): N=C(N)NCCCCNC(=O)[C@@H]1Cc2ccc(cc2)NC(=O)CCN2CCN(CCC(=O)Nc3ccc(cc3)C[C@@H](NS(=O)(=O)NC3CCCCC3)C(=O)N1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: OYDZYOXSRLAULW-MDCYEDDYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human activated Protein C using Mes-DArg-Pro-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 49340 nM (pChEMBL 4.309999942779541)
Descriptors: MW 810.04, ALogP 0.75, HBA 9, HBD 9, PSA 242.98, QED 0.09
Compound (SMILES): COc1ccccc1CCN1CCN(CCc2ccccc2OC)CC1.Cl.Cl
InChIKey: UKAODKQJGLYWTJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [3H]dofetilide binding to human ERG expressed in HEK293 cell membranes after 60 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 354.49, ALogP 3.11, HBA 4, HBD 0, PSA 24.94, QED 0.73
Compound (SMILES): Clc1ccc(Nc2cn[nH]n2)cc1
InChIKey: IUTZKZLVPUPHDA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Binding affinity to recombinant human IDO1 expressed in Escherichia coli BL21 incubated for 4 hrs by UV-Visible Spectroscopy
Measurement: Kd = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 194.62, ALogP 2.2, HBA 3, HBD 2, PSA 53.6, QED 0.77
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)CCCCCCCCCCCCCCCCC(=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: DPQSATBZICHWSO-WFYQZXEFSA-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 = 0.516 nM (pChEMBL 9.289999961853027)
Descriptors: MW 3648.13
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2=CCCC2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: CLZRGXQPCQFFTL-NHPFZIKMSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of MECL1 in human MOLT4 cells by ELISA
Measurement: IC50 = 1437 nM (pChEMBL 5.840000152587891)
Descriptors: MW 570.69, ALogP 0.9, HBA 8, HBD 3, PSA 138.6, QED 0.22
Compound (SMILES): CN(C)c1cccc(S(=O)(=O)[N-][N+](=O)[O-])c1.[Ag+]
InChIKey: LKIRSIZUAYGAIM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 244.25, ALogP 1.01, HBA 5, HBD 0, PSA 94.62, QED 0.58
Compound (SMILES): CNC(=O)c1c(-c2ccc(O)cc2)oc2ccc(O)c(CN3CCCCC3)c12
InChIKey: PQGCMFVNJWTUFH-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10 mins interval
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 380.44, ALogP 3.86, HBA 5, HBD 3, PSA 85.94, QED 0.64
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc(-c4ccc(CN)cc4)no3)n2)cc1
InChIKey: BLHDWFGAYUVFER-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition Assay: Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixture of 50 mM Tris/HCl (pH 7.5), 10 mM MgCl2 and 1 mM DTT. Final substrate concentrations were 10 M [γ-33P]ATP (3mCi 33P ATP/mmol ATP, Perkin Elmer) and 800 μM target peptide (ASELPASQPQPFSAKKK).Assays were carried out at 25° C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents listed above, with the exception of ATP and the test compound of interest. 13.5 μL of the stock solution was placed in a 96 well plate followed by addition of 2 μL of DMSO stock containing serial dilutions of the test compound (typically starting from a final concentration of 15 μM with 3-fold serial dilutions) in duplicate (final DMSO concentration 7%). The plate was pre-incubated for 10 minutes at 25° C. and the reaction initiated by addition of 15 μL [γ-33P]ATP (final concentration 10 μM).The reaction was stopped after 24 hours by the addition of 30 μL 0.1M phosphoric acid containing 2 mM ATP. A multiscreen phosphocellulose filter 96-well plate (Millipore, Cat no. MAPHN0B50) was pretreated with 100 μL 0.2M phosphoric acid prior to the addition of 45 μL of the stopped assay mixture. The plate was washed with 5×200 μL 0.2M phosphoric acid. After drying, 100 μL Optiphase SuperMix liquid scintillation cocktail (Perkin Elmer) was added to the well prior to scintillation counting (1450 Microbeta Liquid Scintillation Counter, Wallac).
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 449.54, ALogP 3.69, HBA 8, HBD 2, PSA 137.99, QED 0.45
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc4c(c3)CC(C)(Nc3cncnc3)C4)cc(C(F)(F)F)c2)cn1
InChIKey: AGAQCQMTPLEUNB-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of His-tagged human TrkC 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 492.51, ALogP 5.21, HBA 6, HBD 2, PSA 84.73, QED 0.4
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(NCc3ccc(C(=O)NO)cn3)c2c(=O)n1-c1ccccc1
InChIKey: NNCNCNUUHFTRQN-FQEVSTJZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1125 residues) expressed in baculovirus infected insect cells using fluorogenic peptide p53 residues 379-382 (RHKK(Ac)AMC) as substrate measured after 1 to 2 hrs by fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 562.59, ALogP 3.74, HBA 11, HBD 5, PSA 175.63, QED 0.13
Compound (SMILES): NCc1ccc(S(=O)(=O)c2ccc3ccccc3c2)s1
InChIKey: FVQPEULHYZRWQL-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 20 hrs by luminescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 303.41, ALogP 3.19, HBA 4, HBD 1, PSA 60.16, QED 0.81
Compound (SMILES): CC1=C(CC(=O)NCc2cc(Cl)ccc2CN)C(=O)N(NCc2cccc(C(=O)O)c2)CC1
InChIKey: YWILLTRBAXHNHO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using S-2765 as substrate preincubated for 300 secs followed by substrate addition measured after 40 mins
Measurement: Ki > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 470.96, ALogP 2.76, HBA 5, HBD 4, PSA 124.76, QED 0.45
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(C2CCN(Cc4ccccc4)CC2)C3)n(C)c1=O
InChIKey: AAMNASYCNXHMJG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human A3 receptor expressed in CHO cell membrane by liquid scintillation counting method relative to control
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 408.51, ALogP 0.91, HBA 8, HBD 0, PSA 68.3, QED 0.64
Compound (SMILES): CC1=CC(C)=[N+]2C1=Cc1ccc(CCC(=O)NCCCCCC(=O)NCCCC[C@H]3C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N4CCC[C@@H]4C(=O)N3C)n1[B-]2(F)F
InChIKey: YLVNILLAZOYHHS-YWGWMTAPSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of LAP binding to human integrin alphavbeta6 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 1238.26
Compound (SMILES): Cc1ccc(/C(=C(\CCCO)c2ccccc2)c2ccc(N3CCNCC3)cc2)cc1.Cl.Cl
InChIKey: QEMNXXNSEDHDDD-XRKMDJMPSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Inverse agonist activity at CMX-gal4-fused ERRgamma (unknown origin) transfected in human AD293 cells co-expressing CMV-beta galactosidase assessed as effect on beta-galactosidase activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 412.58, ALogP 5.14, HBA 3, HBD 2, PSA 35.5, QED 0.53
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](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)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: VFUISXABFRPMDF-UAONQIJTSA-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 = 0.394 nM (pChEMBL 9.399999618530273)
Descriptors: MW 3726.2
Compound (SMILES): Cc1nc(-c2ccccc2)sc1C(=O)NCc1ccccc1
InChIKey: AKOMAFLDWSTODF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at N-terminal Flag epitope tagged CB1 (unknown origin) expressed in HTLA cells assessed as increase of beta-arrestin recruitment by Tango assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.41, ALogP 4.05, HBA 3, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): CCOc1ccc(CN2Cc3ccccc3C2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.O=C(O)C(F)(F)F
InChIKey: GIKRIDLVYFMWAU-YCBFMBTMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgammaS binding incubated for 1 hr by by liquid scintillation counting assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 473.62, ALogP 4.11, HBA 5, HBD 3, PSA 87.82, QED 0.44
Compound (SMILES): CC(=O)c1c(C)nc2c(c(C#N)cn2Cc2ccccc2)c1-c1ccc([N+](=O)[O-])cc1
InChIKey: IULKTCFQVAEFOA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT Y181C mutant using 17-mer DNA/Alexa Fluor 488 5'-end labeled DNA/Alexa Fluor 555-aha-dUTP as primer/template/substrate preincubated for 10 mins followed substarte addition measured after 30 mins by FRET assay
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 410.43, ALogP 5.04, HBA 6, HBD 0, PSA 101.82, QED 0.26
Compound (SMILES): C=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCOCC4)cc3)nc3[nH]cc(-c4cncc(NC)n4)c23)CC1
InChIKey: SCHZJSMNFSXTPZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant human N-terminal His6-tagged ITK (352 to 617 residues) expressed in baculovirus infected Sf21 insect cells using STK substrate by HTRF assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 555.64, ALogP 3.59, HBA 10, HBD 3, PSA 133.42, QED 0.28
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4cc(F)ccc4F)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: SLEWGGZPOQNVSU-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Binding affinity to MARK4 in SILAC-labeled human MDA-MB-231 cells lysate by mass spectrometry based kinAffinity assay
Measurement: Kd = 5975 nM (pChEMBL 5.21999979019165)
Descriptors: MW 616.66, ALogP 5.27, HBA 8, HBD 1, PSA 93.23, QED 0.23
Compound (SMILES): CNC(=O)c1c(-c2ccccn2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2cccc(F)c12
InChIKey: CCLUQQJLBVGECO-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Mus musculus
UniProt: O35904
Assay: Inhibition of PI3Kdelta in BALB/c mouse B cells assessed as reduction in Anti-IgM induced AKT Ser473 phosphorylation pre-incubated for 45 mins before Anti-IgM stimulation
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 442.46, ALogP 3.21, HBA 8, HBD 3, PSA 142.5, QED 0.43
Compound (SMILES): CCc1cccc(NC(=O)CN2CCN(c3ccc(Cl)cn3)CC2)c1
InChIKey: MJNKHSYDQLOGOJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Antagonist activity at human D4 receptor expressed in CHOK1 cells assessed as suppression of dopamine-induced inhibition of forskolin-stimulated cAMP accumulation measured after 30 mins by Eu-cAMP tracer based TR-FRET assay
Measurement: IC50 = 7059 nM (pChEMBL 5.150000095367432)
Descriptors: MW 358.87, ALogP 3.06, HBA 4, HBD 1, PSA 48.47, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1
InChIKey: WVTVLUWYWYNJRU-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human carbonic anhydrase 5A incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 59.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 394.45, ALogP 0.2, HBA 5, HBD 3, PSA 138.67, QED 0.61
Compound (SMILES): Cc1cc(-c2cnc3ccn(CC(=O)N4CCC4)c3c2)ccc1F
InChIKey: DAUFBMVIIOKPFE-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 323.37, ALogP 3.38, HBA 3, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1cccs1
InChIKey: BJJOAJSCOVTVOO-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P00346
Assay: Inhibition of refolded pig heart mitochondrial MDH preincubated with Escherichia coli GroEL/GroES for 45 mins using sodium mesoxalate as substrate followed by compound addition and measured after 20 to 30 mins by spectrometric analysis
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 356.43, ALogP 4.36, HBA 5, HBD 1, PSA 72.2, QED 0.59
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](C[C@H]2CCC[C@@H]3CCCC[C@@H]32)C(=O)[C@@]2(C)CO2)cc1
InChIKey: IJXUVRJYZJRYCL-DQBSYSHOSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S constitutive proteasome beta 1 caspase-like activity in human Raji cell lysates after 1 hr by competitive ABPP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 640.82, ALogP 2.4, HBA 8, HBD 3, PSA 138.6, QED 0.26
Compound (SMILES): CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2)c(F)c1
InChIKey: CVJIYUZYANCKIV-FQEVSTJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam pre-incubated for 10 mins before NADPH addition and measured after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 395.43, ALogP 3.44, HBA 5, HBD 1, PSA 73.22, QED 0.62
Compound (SMILES): CC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)c1cccc(Cc2ccccc2)c1.O=C(O)C(F)(F)F
InChIKey: WAEPUQZVXVIFRV-ZDGKEXRSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa-type opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by liquid scintillation counting method
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 416.57, ALogP 4.74, HBA 3, HBD 3, PSA 75.35, QED 0.5
Compound (SMILES): COc1cc(OC)cc(-c2ccc(Nc3cc(=O)n(O)c(=O)n3C)cc2)c1
InChIKey: URFLBHBNGPKSSQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerase activity of HIV1 reverse transcriptase using poly(rA)-oligo(dT)16 and [3H]-TTP incubated for 20 mins by liquid scintillation spectrometry
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 369.38, ALogP 2.21, HBA 8, HBD 2, PSA 94.72, QED 0.67
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N=C(N)SCC12CCC(F)(F)CC2
InChIKey: KQYDNWCBVYLWOX-HXUWFJFHSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Displacement of [3H]-JNJ-962 from BACE2 (unknown origin) expressed in HEK293 cell membranes by scintillation counting method
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 497.52, ALogP 4.65, HBA 7, HBD 2, PSA 102.49, QED 0.58
Compound (SMILES): Cn1c(=O)n([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc/c1=N\OCc1ccccc1
InChIKey: JOCMZOPRZSOYRO-XWJPGZQWSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of 6-Amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy-6-(4-(trifluoromethyl)phenyl)-naphthalen-1-yl)phenyl)piperidin-1-yl)butyl)-1H-1,2,3-triazol-1-yl)hexyl)carbamoyl)-phenyl)-3-iminio-5-sulfo-3H-xanthene-4-sulfonate from recombinant human P2Y14 receptor expressed in CHO cells preincubated for 30 mins followed by tracer addition and measured after 30 mins by flow cytometry
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 521.36, ALogP -0.82, HBA 11, HBD 5, PSA 202.27, QED 0.2
Compound (SMILES): Cl.Clc1ccc(-n2cc(COc3ccc(/C=N/Nc4c5c(nc6ccccc46)CCCC5)cc3)nn2)cc1
InChIKey: JDGKIDASPZLAPL-DCJTZURGSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX -2 by colorimetric inhibitor screening assay kit method
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 509.01, ALogP 6.37, HBA 7, HBD 1, PSA 77.22, QED 0.2
Compound (SMILES): O=S(=O)(Nc1cscn1)c1cc(Cl)c(NCc2c(F)cccc2CN2CCC2)cc1F
InChIKey: ZKBINYGXHLBBGG-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 484.98, ALogP 4.69, HBA 6, HBD 2, PSA 74.33, QED 0.48
Compound (SMILES): CC(=O)N(CCc1cc2c(=O)[nH]c(N)nc2[nH]1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: UPENPAQNDNZZTP-INIZCTEOSA-N
Target: Proton-coupled folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NT5
Assay: Inhibition of [3H]MTX uptake at human PCFT expressed in Chinese hamster R2/PCFT4 cells at pH 5.5 measured after 5 mins by Dixon plot analysis
Measurement: Ki = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 484.47, ALogP 0.48, HBA 7, HBD 6, PSA 211.57, QED 0.24
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CN3CCN(CC3)CC(=O)Nc3ccc(cc3)C[C@@H](NC(=O)CCCc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: TZQOMXRPJOCMPP-BYQQZPSGSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human activated Protein C using Mes-DArg-Pro-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 47050 nM (pChEMBL 4.329999923706055)
Descriptors: MW 785.95, ALogP 2.57, HBA 8, HBD 7, PSA 201.85, QED 0.1
Compound (SMILES): COc1ncc(-c2cc3c(c(OCC4CCCN(C)C4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: UKXJNVSJDLWZRI-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 447.56, ALogP 2.88, HBA 7, HBD 1, PSA 89.99, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(c2ccccc2)C3)n(C)c1=O
InChIKey: SBAAODLLBDANMV-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 311.35, ALogP 0.45, HBA 7, HBD 0, PSA 65.06, QED 0.65
Compound (SMILES): CCc1cc(-c2cnn(C)c2)cc(S(=O)(=O)c2cnc(CN)s2)c1
InChIKey: VIYHDQCOPYIJMF-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P58215
Assay: Inhibition of recombinant C-terminal His-tagged human LOXL3 (1 to 753 residues) expressed in CHO cells using cadaverine hydrochloride as substrate preincubated for 1 hr followed by substrate addition by ROS-Glo assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 362.48, ALogP 2.4, HBA 7, HBD 1, PSA 90.87, QED 0.75
Compound (SMILES): S=C1Sc2cccc(Cl)c2C2=NCCN12
InChIKey: YFMDQWAZZYJLKU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-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): Cc1nc(NC(C)c2cc3cc(Cl)ccc3[nH]c2=O)ccc1C#N
InChIKey: DRQHRPOTAKQHEV-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Cellular 2-HG Assay Using HCT116 Mutant IDH1 Cells: HCT116 isogenic IDH1-R132H and IDH1-R132C mutant cells were cultured in growth media (McCoy's 5 A, 10% fetal bovine serum, 1× antibiotic-antimycotic solution and 0.3 mg/mL G418) in 5% CO2 in an incubator at 37° C. To prepare the assay, cells were trypsinized and resuspended in assay media (McCoy's 5 A with no L-glutamine, 10% fetal bovine serum, 1× antibiotic-antimycotic solution and 0.3 mg/mL G418). An aliquot of 10,000 cells/100 μL was transferred to each well of a clear 96-well tissue culture plate. The cells were incubated in 5% CO2 at 37° C. in an incubator overnight to allow for proper cell attachment. An aliquot of 50 μL of compound containing assay media were then added to each well and the assay plate was kept in 5% CO2 at 37° C. in an incubator for 24 hours. The media was then removed from each well and 150 μL of a methanol/water mixture (80/20 v/v) was added to each well. The plates were kept at −80° C. freezer overnight to allow for complete cell lysis. An aliquot of 125 μL of extracted supernatant was analyzed by RapidFire high-throughout-mass spectrometry (Agilent) to determine the cellular 2-HG level. The IC50 of a given compound was calculated by fitting the dose response curve of cellular 2-HG inhibition at a given concentration with the four parameter logistic equation.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 338.8, ALogP 3.93, HBA 4, HBD 2, PSA 81.57, QED 0.76
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccn2)cc1)CC1CC1c1cc(F)ccc1OC.Cl
InChIKey: SSQQZDDUGAUYAE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from recombinant human 5HT2C receptor expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 489.64, ALogP 5.92, HBA 4, HBD 1, PSA 54.46, QED 0.3
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NN(Cc2ccccc2)c2ccccc2)CC1
InChIKey: QAESTHCUZJPQGF-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H] SCH23390 from D5 receptor (unknown origin)
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 473.62, ALogP 4.13, HBA 5, HBD 2, PSA 60.08, QED 0.34
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(SC2CCCCC2)cc1Cl
InChIKey: IHQUXGSVVLEKAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 439, ALogP 4.34, HBA 4, HBD 2, PSA 89.26, QED 0.7
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: LAXDNJDDCPGPAZ-LKKGPLLNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu-opioid receptor (unknown origin) expressed in HEK293A cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1165.45
Compound (SMILES): CCc1cccc(NC(=O)CN2CCN(c3ccccn3)CC2)c1
InChIKey: FJYJGNZBZKNLBF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H](R)-(+)-7-OH-DPAT from human D4.4 receptor expressed in HEK293 cell membranes measured after 90 mins by scintillation counting method
Measurement: Ki = 2.23 nM (pChEMBL 8.649999618530273)
Descriptors: MW 324.43, ALogP 2.4, HBA 4, HBD 1, PSA 48.47, QED 0.92
Compound (SMILES): S=C1Sc2cccc(I)c2C2=NCCCN12
InChIKey: STEYNPOIAMHHEV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 360.24, ALogP 3.13, HBA 3, HBD 0, PSA 15.6, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)cc1
InChIKey: LIUBLVAZYHNOIY-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase-14 catalytic domain assessed as reduction in CO2 hydration after 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 394.88, ALogP 2.11, HBA 4, HBD 2, PSA 100.7, QED 0.83
Compound (SMILES): C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(=N)(=O)C3CC3)cc2)ncc1C(F)(F)F
InChIKey: UELYDGOOJPRWGF-MFOHZAOFSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human full-length C-terminal His6-tagged CDK3/full-length human N-terminal GST-tagged Cyclin E expressed in baculovirus infected Sf21 insect cells using histone H1 as substrate
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 430.45, ALogP 3.96, HBA 7, HBD 3, PSA 108.19, QED 0.61
Compound (SMILES): Cc1ccccc1NC(=O)N1CCC[C@H]1C(=O)O
InChIKey: UEDXMRKTOKTYSH-NSHDSACASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to alpha4beta1 integrin receptor (unknown origin) incubated for 1 hr by scintillation proximity binding assay
Measurement: IC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 248.28, ALogP 2.08, HBA 2, HBD 2, PSA 69.64, QED 0.84
Compound (SMILES): Nc1n[nH]c(N2CCC(N3C[C@@H](O)C[C@@H]3Cc3ccc(Cl)cc3)CC2)n1
InChIKey: QOFUCKFXNXPKSV-HOTGVXAUSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of full-length C-terminal his-tagged human acidic mammalian chitinase expressed in CHOK1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N-diacetylchitobioside hydrate as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 376.89, ALogP 1.69, HBA 6, HBD 3, PSA 94.3, QED 0.75
Compound (SMILES): COc1cc2[nH]c(=O)c([C@H](C)Nc3ncc(C#N)c(OC)n3)cc2cc1Cl
InChIKey: DIDCUOGCZYTDKE-VIFPVBQESA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant in human HCT116 cells assessed as reduction in 2-HG levels after 24 hrs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 385.81, ALogP 3.03, HBA 7, HBD 2, PSA 112.92, QED 0.69
Compound (SMILES): C[C@@H](C(=O)O)[C@@H]1CSC(N)=N1
InChIKey: HQCCRLRYTXVTRA-DMTCNVIQSA-N
Target: Sodium- and chloride-dependent GABA transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48066
Assay: Inhibition of human GAT3 expressed in Flp-In CHO cells assessed as reduction in [3H]GABA uptake incubated for 3 mins by liquid scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 174.22, ALogP 0.14, HBA 4, HBD 2, PSA 75.68, QED 0.62
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)c(F)c2)nc2ccsc12
InChIKey: WJBQILBCHRFMQR-ONEGZZNKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam substrate in presence of NADPH incubated for 10 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 441.49, ALogP 6.39, HBA 7, HBD 1, PSA 94.62, QED 0.36
Compound (SMILES): CC(=O)N[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(C(F)(F)F)cc23)C1=O
InChIKey: GVOISEJVFFIGQE-YCZSINBZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP-1 cells assessed as reduction in CCL2-induced chemotaxis
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 506.57, ALogP 3.43, HBA 6, HBD 2, PSA 90.46, QED 0.62
Compound (SMILES): CC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(C(=O)N2CCNCC2)c1-c1ccccn1
InChIKey: BUFXCNVHSXFTPL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) at 3 uM using midazolam substrate by LC-MS method
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 497.54, ALogP 2.9, HBA 9, HBD 3, PSA 145.74, QED 0.38
Compound (SMILES): Oc1ccc(-c2ccc(CNCCc3c[nH]c4ncc(F)cc34)o2)cc1
InChIKey: VTRMFVAGEAFJTR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 preincubated for 5 mins followed by NADPH addition and measured after 30 mins by luminescence based microplate reader analysis
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 351.38, ALogP 4, HBA 4, HBD 3, PSA 74.08, QED 0.46
Compound (SMILES): O=C1Nc2ccc(C(=O)O)cc2S(=O)(=O)N1
InChIKey: IUFVBLNYWMTPOB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 1 hr prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 242.21, ALogP 0.21, HBA 4, HBD 3, PSA 112.57, QED 0.65
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(c2cccc(Cl)c2)C3)n(C)c1=O
InChIKey: HJXMNEXKEFWFHF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human A1 receptor expressed in CHO cell membrane by liquid scintillation counting method
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 345.79, ALogP 1.11, HBA 7, HBD 0, PSA 65.06, QED 0.66
Compound (SMILES): COC1CCC(C[C@H](NC(=O)c2cnc(C)s2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc2ccc(CN)cc2)CC1
InChIKey: OUKLKIJRUHICGG-VKBNMSTMSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S immunoproteasome beta 5 in human Raji cell lysates after 1 hr by competitive ABPP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 675.92, ALogP 3.42, HBA 9, HBD 4, PSA 169.58, QED 0.21
Compound (SMILES): CCCN(CCCSc1nnc(-c2ccccc2)n1C)CC1CC1c1cc(F)ccc1OC.Cl
InChIKey: AFOBSLRUWBFFIX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from recombinant human 5HT2C receptor expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 412.1 nM (pChEMBL 6.380000114440918)
Descriptors: MW 468.64, ALogP 5.63, HBA 6, HBD 0, PSA 43.18, QED 0.25
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccn2)cc1)C[C@@H]1C[C@H]1c1cccc(Cl)c1Cl.Cl
InChIKey: JEMQTHDWBCYAAO-LMIIKYDLSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from recombinant human 5HT2C receptor expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 510.51, ALogP 7.08, HBA 3, HBD 1, PSA 45.23, QED 0.26
Compound (SMILES): Cc1cccc(NC(=O)CN2CCN(c3ncccn3)CC2)c1
InChIKey: FAUOIWKXVZMERY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H](R)-(+)-7-OH-DPAT from human D4.4 receptor expressed in HEK293 cell membranes measured after 90 mins by scintillation counting method
Measurement: Ki = 5.66 nM (pChEMBL 8.25)
Descriptors: MW 311.39, ALogP 1.55, HBA 5, HBD 1, PSA 61.36, QED 0.93
Compound (SMILES): O=C(Nc1nccs1)C(c1cc(F)ccc1O)N1Cc2ccc(-c3ccc(N4CCNCC4)cc3)cc2C1=O
InChIKey: VHQVOTINPRYDAO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR expressed in human NCI-H2073 cells
Measurement: IC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 543.62, ALogP 4.4, HBA 7, HBD 3, PSA 97.8, QED 0.33
Compound (SMILES): Cc1cc(N2CC(C(=O)N/N=C/c3ccc(Br)cc3)CC2=O)cc(C)c1S(N)(=O)=O
InChIKey: FZSUWIXCCPYYTK-AUEPDCJTSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human CA7 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 493.38, ALogP 2.22, HBA 5, HBD 2, PSA 121.93, QED 0.49
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(S(=O)(=O)c2ccccc2)cc1Cl
InChIKey: KLUHDZWPAPUVIW-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 418.88, ALogP 0.54, HBA 6, HBD 3, PSA 143.63, QED 0.62
Compound (SMILES): CN[C@@H]1CCN(c2ccnc(NCC(C)(C)C)n2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: NTQLSJGSTCMHOU-NVJADKKVSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4R expressed in HEK293-SF-hH4R-His6-CRE-Luc cells incubated for 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.6026 nM (pChEMBL 9.220000267028809)
Descriptors: MW 263.39, ALogP 1.73, HBA 5, HBD 2, PSA 53.08, QED 0.87
Compound (SMILES): Cc1cc(N2CCC(C3c4c(F)cccc4-c4cncn43)CC2)ccc1-c1cnn(C)c1
InChIKey: ILDDTQOAULOQBC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using s-mephenytoin as substrate measured after 10 mins in presence of NADPH by UHPLC-MS/MS analysis
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 427.53, ALogP 5.22, HBA 5, HBD 0, PSA 38.88, QED 0.45
Compound (SMILES): COc1cc(Nc2ccnc3ccc(Br)cc23)cc(OC)c1OC
InChIKey: AUOSKLDNVNGKRR-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Binding affinity to C-terminal AVI-tagged AAK1 (unknown origin) (31 to 396 residues) expressed in Escherichia coli after 1.5 hrs by TR-FRET assay
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 389.25, ALogP 4.77, HBA 5, HBD 1, PSA 52.61, QED 0.68
Compound (SMILES): Fc1cccc2c1SC(=S)N1CCCN=C21
InChIKey: QJICPVISGOAFSU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 252.34, ALogP 2.67, HBA 3, HBD 0, PSA 15.6, QED 0.66
Compound (SMILES): Cc1c(Cl)ccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C
InChIKey: HAJMGMXAZZMTQV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activation of human Gal4-fused PPARdelta LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.25, ALogP 4.32, HBA 5, HBD 2, PSA 75.11, QED 0.47