lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(O)c1ccc(Nc2nc(N3CCOCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIKey: XFHVQJIZVSRSCY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Functional Assay: HEK293 cells were transfected with human TRPV1 cloned in pcDNA3.1zeo(+) using the Effectene non-liposomal lipid based transfection kit (Qiagen) (hTRPV1/HEK293). hTRPV1/HEK293 cells were routinely grown as monolayers under selection in zeocin (200 μg/mL; Invitrogen) in Dulbecco's Modified Eagle Medium (DMEM, Gibco BRL) supplemented with 10% fetal bovine serum, and penicillin/streptomycin (50 units/mL) in 5% CO2 at 37° C. Cells were passaged frequently, every 3-5 days, to avoid overgrowth, depletion of essential medium components, or acidic medium exposure. Cells were passaged using a brief wash in 0.05% trypsin with 1 mM EDTA, followed by dissociation in divalent-free phosphate-buffered saline (Hyclone #SH30028.02). Dissociated cells were seeded onto poly-D-lysine coated black-walled 96-well plates (Biocoat; Becton Dickinson #354640) at about 40,000 cells per well and grown for approximately 1 day in culture medium to near confluency. The assay buffer was composed of 130 mM NaCl, 2 mM KCl, 2 mM MgCl2, 10 mM HEPES, 5 mM glucose, and either 2 mM or 20 μM CaCl2. On the day of the experiment, the culture medium was replaced with 2 mM calcium assay buffer using an automated plate washer (ELx405; Biotek, VT). The cells were incubated in 100 μL/well Fluo-3/AM (2 μM; TEFLabs #0116) with Pluronic F127 (100 μg/mL; Sigma #P2443) for 1 h at rt in the dark. After loading the cells, the dye solution was replaced with 50 μL/well of 20 μM calcium assay buffer using the ELx405 plate washer. Test compounds (50 μL/well) were added to the plate and incubated for 30 min. Intracellular Ca2+ levels were subsequently assayed using a Fluorometric Imaging Plate Reader (FLIPR™ instrument, Molecular Devices, CA) to simultaneously monitor Fluo-3 fluorescence in all wells (λexcitation=488 nm, λemission=540 nm) during challenge with agonist (capsaicin). The IC50 values were determined. Cells were challenged with 150 nM capsaicin and the fluorescence counts were captured following agonist addition at a sampling rate of 0.33 Hz. The contents of the wells were mixed 3 times (40 μL mix volume) immediately after the additions were made. Concentration dependence of block was determined by exposing each well of cells in duplicate rows of a 96 well plate to a serial dilution of test compound. The concentration series usually started at 10 Î¼M with a three-fold serial decrement in concentration. The magnitude of the capsaicin response was determined by measuring the change in fluo3 fluorescence before and 100 seconds after the addition of the agonist.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 528.58, ALogP 4.3, HBA 8, HBD 2, PSA 86.64, QED 0.51
Compound (SMILES): CC(C)c1nc2c(c(Cc3ccc(C(C)(C)C#N)cn3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIKey: AJBQPYPRBMROHZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 assessed as inhibition of capsaicin-induced in intracellular calcium levels by cell-based FLIPR assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 494.57, ALogP 5.41, HBA 6, HBD 0, PSA 78.59, QED 0.47
Compound (SMILES): O=C1OC2(CCN(c3nc4cc(Br)ccc4[nH]3)CC2)CN1c1ccccc1
InChIKey: VNMDTHYZNXLTIK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonistic activity at human alpha1A receptor expressed in rat 1 fibroblast cells assessed as inhibition of calcium level by FLIPR assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 427.3, ALogP 4.32, HBA 4, HBD 1, PSA 61.46, QED 0.66
Compound (SMILES): O=C1OC2(CCN(c3nc4cc(F)ccc4[nH]3)CC2)CN1c1ccccc1
InChIKey: KIWCYIQJEGJEPP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonistic activity at human alpha1A receptor expressed in rat 1 fibroblast cells assessed as inhibition of calcium level by FLIPR assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 366.4, ALogP 3.7, HBA 4, HBD 1, PSA 61.46, QED 0.75
Compound (SMILES): O=c1cc(-c2ccc(Cl)cn2)ccn1-c1ccc2c(cnn2CCN2CCCC2)c1
InChIKey: QFRQJQDJGCEJRQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]GW803430 from MCH-1 receptor expressed in CHO-K1 cells
Measurement: Ki = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 419.92, ALogP 4, HBA 6, HBD 0, PSA 55.95, QED 0.49
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccc(F)cc2)CN(C)C12C(=O)Nc1ccccc12
InChIKey: IQVIPHARSHGADA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetyl cholinesterase by Ellmann's method
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 472.52, ALogP 4.14, HBA 5, HBD 1, PSA 67.87, QED 0.62
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4c(C)ccc5[nH]c(=O)ccc45)CC3)cccc2n1
InChIKey: WJEBTWQLGLLSGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5-HT1A receptor expressed in HEK293 cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 412.54, ALogP 4.06, HBA 4, HBD 1, PSA 52.23, QED 0.55
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4c(C)ccc5c4ccc(=O)n5C)CC3)cccc2n1
InChIKey: ZJRBDUXTOJWXLZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5-HT1A receptor expressed in HEK293 cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 426.56, ALogP 4.07, HBA 5, HBD 0, PSA 41.37, QED 0.49
Compound (SMILES): C[n+]1c2cc(Cl)ccc2c(NC2CCNCC2)c2[nH]c3ccccc3c21.[Cl-]
InChIKey: OGLJDIKOUZDEJR-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei CatB
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 365.89, ALogP 4.12, HBA 2, HBD 3, PSA 43.73, QED 0.47
Compound (SMILES): C[n+]1c2cc(Cl)ccc2c(NC2CCNCC2)c2[nH]c3cc(Cl)ccc3c21.[Cl-]
InChIKey: QWFHGDBCRHLHFM-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei CatB
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 400.33, ALogP 4.77, HBA 2, HBD 3, PSA 43.73, QED 0.42
Compound (SMILES): CSc1ccc(-c2ccn(-c3ccc4c5c(n(C)c4c3)CCNC5)c(=O)c2)cc1
InChIKey: SBWUUSRSPNPECV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]4-(benzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one from MCH-1 receptor expressed in CHO-K1 cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 401.54, ALogP 4.36, HBA 5, HBD 1, PSA 38.96, QED 0.52
Compound (SMILES): CC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3cnc(-c4ccccc4)nc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: HEWIKQVOIIIXKS-ZQGJOIPISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 assessed as inhibition of methyl-alpha-D-glucopyranoside uptake by cell based assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 440.93, ALogP 3.32, HBA 6, HBD 3, PSA 95.7, QED 0.56
Compound (SMILES): O=c1cc(OCc2ccccc2)ccn1-c1ccc2c(cnn2CC2=NCCN2)c1
InChIKey: VAXDISKYVOZCHP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.45, ALogP 2.77, HBA 7, HBD 1, PSA 73.44, QED 0.54
Compound (SMILES): COC[C@H]1CCCN1CCn1ncc2cc(-n3ccc(OCc4ccccc4)cc3=O)ccc21
InChIKey: RKFUUDHVACYQEP-XMMPIXPASA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]4-(benzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one from MCH-1 receptor expressed in CHO-K1 cells
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 458.56, ALogP 3.88, HBA 7, HBD 0, PSA 61.52, QED 0.38
Compound (SMILES): Fc1cccc(Cl)c1-c1nc(-c2ccc(C#Cc3cccc(Cl)c3)nc2)c[nH]1
InChIKey: UTDKSHVYJKSKBJ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in IL-1beta-stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 formation incubated for 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 408.26, ALogP 5.98, HBA 2, HBD 1, PSA 41.57, QED 0.41
Compound (SMILES): OC1CN([C@H]2CC[C@@H](c3ccccc3)CC2)CCc2cc(OCc3ccccc3)ccc21
InChIKey: PTTOPMPFOOSPSM-BHEHOSCNSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]ifenprodil from human recombinant NR1-1a/NR2B receptor expressed in mouse L(tk-) cells after 120 mins by scintillation counting
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 427.59, ALogP 5.88, HBA 3, HBD 1, PSA 32.7, QED 0.55
Compound (SMILES): OC1CN([C@H]2CC[C@H](c3ccccc3)CC2)CCc2cc(OCc3ccccc3)ccc21
InChIKey: PTTOPMPFOOSPSM-FCTUQMFHSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]ifenprodil from human recombinant NR1-1a/NR2B receptor expressed in mouse L(tk-) cells after 120 mins by scintillation counting
Measurement: Ki = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 427.59, ALogP 5.88, HBA 3, HBD 1, PSA 32.7, QED 0.55
Compound (SMILES): CC(O)(c1ccc(S(=O)(=O)c2ccc(N)cc2Cl)cc1)C(F)(F)F
InChIKey: OJWIROYHNKUKES-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 379.79, ALogP 3.52, HBA 4, HBD 2, PSA 80.39, QED 0.8
Compound (SMILES): CC(O)(c1ccc(S(=O)(=O)c2ccc(C(N)=O)cc2Cl)cc1)C(F)(F)F
InChIKey: CWNWEZDIJRVEDY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 407.8, ALogP 3.04, HBA 4, HBD 2, PSA 97.46, QED 0.81
Compound (SMILES): CC(C)S(=O)(=O)N[C@H]1CN(C)C[C@@H]1c1ccc(-c2ccc(F)nc2)cc1
InChIKey: WOMJVSPWJXCHGN-MSOLQXFVSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive modulation of human GluA2 flip receptor by FLIPR assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 377.49, ALogP 2.61, HBA 4, HBD 1, PSA 62.3, QED 0.81
Compound (SMILES): CC(C)S(=O)(=O)N[C@H]1CN(c2ccccc2)C[C@@H]1c1ccc(-c2ccc(F)nc2)cc1
InChIKey: DBNPNZACFGWSMI-PKTZIBPZSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive modulation of human GluA2 flip receptor by FLIPR assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 439.56, ALogP 4.19, HBA 4, HBD 1, PSA 62.3, QED 0.59
Compound (SMILES): O=C(CCn1ccnc1)NCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1
InChIKey: OBXRMMMWNHSKGA-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human voltage-gated potassium channel Kv1.3 expressed in CGE22 cells by patch clamp assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 437.53, ALogP 2.44, HBA 6, HBD 1, PSA 96.66, QED 0.55
Compound (SMILES): O=C(OCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1)c1ccccc1
InChIKey: ULRZQRKBOCHEMN-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human voltage-gated potassium channel Kv1.3 expressed in CGE22 cells by patch clamp assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 420.49, ALogP 3.89, HBA 5, HBD 0, PSA 76.04, QED 0.45
Compound (SMILES): O=C(NCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccn1)c1ccc(F)cc1
InChIKey: PEADHCKFIGCGNC-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human voltage-gated potassium channel Kv1.3 expressed in CGE22 cells by patch clamp assay
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 438.48, ALogP 3, HBA 5, HBD 1, PSA 91.73, QED 0.6
Compound (SMILES): O=C(NCCCN(C1=NS(=O)(=O)c2ccccc21)c1ncccn1)c1ccc(F)cc1
InChIKey: IEQDZTJRBUUWGU-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human voltage-gated potassium channel Kv1.3 expressed in CGE22 cells by patch clamp assay
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 439.47, ALogP 2.39, HBA 6, HBD 1, PSA 104.62, QED 0.59
Compound (SMILES): CC(C)(CNC(=O)C1CC1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: USFGZWPSRSTMGP-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 ion channel expressed in CGE22 cells
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 429.52, ALogP 3.33, HBA 4, HBD 1, PSA 78.84, QED 0.76
Compound (SMILES): CC(C)(CNC(=O)C1(O)CC1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: MNNQTISIQQTEHL-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 ion channel expressed in CGE22 cells
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 445.52, ALogP 2.45, HBA 5, HBD 2, PSA 99.07, QED 0.71
Compound (SMILES): Cn1ccnc1C(=O)NCC(C)(C)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: MRFUMRJHDPXIAR-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 ion channel expressed in CHO K1 cells
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 469.54, ALogP 2.97, HBA 6, HBD 1, PSA 96.66, QED 0.6
Compound (SMILES): CC(C)(CNC(=O)c1cc[nH]c1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: DOOTWSSMNNBCAL-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 ion channel expressed in CGE22 cells
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 454.53, ALogP 3.57, HBA 4, HBD 2, PSA 94.63, QED 0.6
Compound (SMILES): CN1CCC(C(=O)OCc2ccccc2)(c2ccc(Cl)c(Cl)c2)CC1.Cl
InChIKey: JQCIVYLOBXKYHU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from serotonin transporter in Sprague-Dawley rat brain after 1 hr by liquid scintillation counting
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 378.3, ALogP 4.7, HBA 3, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): COc1ccc(COC(=O)C2(c3ccc(Cl)c(Cl)c3)CCN(C)CC2)cc1.Cl
InChIKey: IEEMLIPWTIGUNK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from serotonin transporter in Sprague-Dawley rat brain after 1 hr by liquid scintillation counting
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 408.33, ALogP 4.71, HBA 4, HBD 0, PSA 38.77, QED 0.67
Compound (SMILES): CCC(C=O)NC(=O)c1cccc(C(F)(F)F)c1OC
InChIKey: GROWZECLDZZZNW-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 692 nM (pChEMBL 6.159999847412109)
Descriptors: MW 289.25, ALogP 2.42, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): Oc1cccc(-c2cc(Oc3cccnc3)nc(N3CCOCC3)n2)c1
InChIKey: ZOSUPDOYOBKJNC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 350.38, ALogP 2.87, HBA 7, HBD 1, PSA 80.6, QED 0.77
Compound (SMILES): Oc1cccc(-c2cc(NCc3cccnc3)nc(N3CCOCC3)n2)c1
InChIKey: VHDXNUVVKQEEAQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 363.42, ALogP 2.69, HBA 7, HBD 2, PSA 83.4, QED 0.72
Compound (SMILES): CCn1nccc1NC(=O)c1ccc(C)c(NC(=O)c2cnn(-c3ccc(F)cc3)c2N)c1
InChIKey: AHVAIISSPLDTEQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 447.47, ALogP 3.62, HBA 7, HBD 3, PSA 119.86, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)Nc2ccon2)cc1NC(=O)c1cnn(-c2ccc(F)cc2)c1N
InChIKey: FKUCVXHBCPZEPZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 420.4, ALogP 3.39, HBA 7, HBD 3, PSA 128.07, QED 0.45
Compound (SMILES): CN(O)C(=O)c1cc2c(CN3CCC(O)C3)cn(Cc3ccc(F)cc3)c2cn1
InChIKey: VUOBGGZYLAQABH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 RF integrase after 50 mins by strand transfer scintillation proximity assay
Measurement: IC50 = 1421 nM (pChEMBL 5.849999904632568)
Descriptors: MW 398.44, ALogP 2.25, HBA 6, HBD 2, PSA 81.83, QED 0.51
Compound (SMILES): O=C(c1ccco1)N1CCOC2(CCN(Cc3ccc(Cl)cc3)CC2)C1
InChIKey: ZQTMZGRHYCEEOE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO-K1 cells after 16 hrs by scintillation proximity assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 374.87, ALogP 3.44, HBA 4, HBD 0, PSA 45.92, QED 0.83
Compound (SMILES): O=C(c1cccs1)N1CCOC2(CCN(Cc3ccc(Cl)cc3)CC2)C1
InChIKey: MYUNUPXWDYZLKP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO-K1 cells after 16 hrs by scintillation proximity assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 390.94, ALogP 3.91, HBA 4, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): CCO[C@H]1CN([C@H]2CC[C@@](O)(c3ccccc3)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: KLHQJQIPLYZOOT-TTZMFTMZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counter
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 533.59, ALogP 3.47, HBA 5, HBD 3, PSA 90.9, QED 0.48
Compound (SMILES): CC(c1ccc(Cl)cc1)n1c2c(c3cc(F)cc(S(C)(=O)=O)c31)CCCC2CC(=O)O
InChIKey: SSLHBZFYMFYOLS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostanoid DP1 receptor
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 463.96, ALogP 5.34, HBA 4, HBD 1, PSA 76.37, QED 0.55
Compound (SMILES): COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(OC)ccc1-c1cc(C(C)C)ccc1OC
InChIKey: QHSCDWMBCJIQKV-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis
Measurement: IC50 = 694 nM (pChEMBL 6.159999847412109)
Descriptors: MW 569.54, ALogP 8.3, HBA 4, HBD 0, PSA 48, QED 0.26
Compound (SMILES): CCC(O)(c1cn(Cc2ccc3c(-c4ccccc4)c(CO)sc3c2)nn1)C(F)(F)F
InChIKey: VHUHEHFTHOOWND-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase assessed as arachidonic acid oxidation
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 447.48, ALogP 4.86, HBA 6, HBD 2, PSA 71.17, QED 0.44
Compound (SMILES): CCC(O)(c1cn(Cc2ccc3c(-c4ccccc4)c(C(C)(C)O)sc3c2)nn1)C(F)(F)F
InChIKey: FUWQAKNTNMMDBM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase assessed as arachidonic acid oxidation
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 475.54, ALogP 5.6, HBA 6, HBD 2, PSA 71.17, QED 0.38
Compound (SMILES): CC(C)[C@H](C)Nc1nc2cc[nH]c(=O)c2c2cc(F)ccc12
InChIKey: PKCJWSFDRJQONO-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in cell-free system
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 299.35, ALogP 3.67, HBA 3, HBD 2, PSA 57.78, QED 0.73
Compound (SMILES): O=c1[nH]ccc2nc(NC3CC(F)(F)C3)c3ccc(F)cc3c12
InChIKey: ASPDEPIEGDDDCD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in cell-free system
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 319.29, ALogP 3.43, HBA 3, HBD 2, PSA 57.78, QED 0.71
Compound (SMILES): CC(C)[C@@H](Nc1nc2cc[nH]c(=O)c2c2cc(F)ccc12)C(F)(F)F
InChIKey: SDYVZQPJOBQDEW-CQSZACIVSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in cell-free system
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 353.32, ALogP 4.21, HBA 3, HBD 2, PSA 57.78, QED 0.55
Compound (SMILES): COc1ccc(-c2cc(C(=O)N/N=C(\C)c3ccc(OC)c(OC)c3)[nH]n2)cc1
InChIKey: GMFUWEBOUKIKRP-LPYMAVHISA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Competitive inhibition of recombinant sphingosine kinase 1 using D-erythro-sphingosine as substrate by Lineweaver-Burke plot analysis
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 394.43, ALogP 3.26, HBA 6, HBD 2, PSA 97.83, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(/C=C2/C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1
InChIKey: FNXWBQDDYCIBFS-NTUHNPAUSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97554
Assay: Inhibition of COX-1 in rabbit peripheral venous blood assessed as formation of 12-hydroxyheptadecatrienoic acid after 24 hrs by HPLC in presence of calcium ionophore A23187
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 345.34, ALogP 1.73, HBA 5, HBD 2, PSA 132.4, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(/C=C2/C(=O)Nc3ccccc32)cc1
InChIKey: CAUDPCMLJQNFAE-GXDHUFHOSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97554
Assay: Inhibition of COX-1 in rabbit peripheral venous blood assessed as formation of 12-hydroxyheptadecatrienoic acid after 24 hrs by HPLC in presence of calcium ionophore A23187
Measurement: IC50 = 9320 nM (pChEMBL 5.03000020980835)
Descriptors: MW 299.35, ALogP 2.58, HBA 3, HBD 1, PSA 63.24, QED 0.87
Compound (SMILES): CS(=O)(=O)c1ccc(/C=C2/C(=O)Nc3ccc(F)cc32)cc1
InChIKey: CCFTYTAWQLACEE-RIYZIHGNSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97554
Assay: Inhibition of COX-1 in rabbit peripheral venous blood assessed as formation of 12-hydroxyheptadecatrienoic acid after 24 hrs by HPLC in presence of calcium ionophore A23187
Measurement: IC50 = 8990 nM (pChEMBL 5.050000190734863)
Descriptors: MW 317.34, ALogP 2.72, HBA 3, HBD 1, PSA 63.24, QED 0.87
Compound (SMILES): Cn1c(=O)c(-c2ccc(F)cc2F)c(CCc2ccccc2)c2cc(OCC(=O)NCc3ccccc3)ccc21
InChIKey: PVJNHUBIFGYWIU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human adenosine A2A receptor transfected in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 538.59, ALogP 5.96, HBA 4, HBD 1, PSA 60.33, QED 0.25
Compound (SMILES): COc1ccc2[nH]c(=O)c(S(C)(=O)=O)c(CCc3ccccc3)c2c1
InChIKey: BXUGBCMKSUJJPL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human adenosine A2A receptor transfected in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 357.43, ALogP 2.73, HBA 4, HBD 1, PSA 76.23, QED 0.76
Compound (SMILES): CN1c2ccccc2C(NCCCCCCC(=O)O)c2ccc(Cl)cc2S1(=O)=O
InChIKey: JICJBGPOMZQUBB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Agonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 436.96, ALogP 4.19, HBA 4, HBD 2, PSA 86.71, QED 0.61
Compound (SMILES): O=C(COCc1ccncc1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: VQWLSJSLTOXKEB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as Ca2+ influx by FLIPR assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 345.83, ALogP 2.6, HBA 4, HBD 0, PSA 45.67, QED 0.84
Compound (SMILES): O=C(COCc1ccncc1)N1CCN(c2ccc(F)cc2Cl)CC1
InChIKey: XNOMHUDLVRWWLV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as Ca2+ influx by FLIPR assay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 363.82, ALogP 2.74, HBA 4, HBD 0, PSA 45.67, QED 0.82
Compound (SMILES): O=C(COCc1ccncc1)N1CCN(c2ccc(Cl)cc2F)CC1
InChIKey: OARMBUFDWXNMIR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as Ca2+ influx by FLIPR assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 363.82, ALogP 2.74, HBA 4, HBD 0, PSA 45.67, QED 0.82
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2c[nH]c3ncc(-c4cncc(NS(=O)(=O)c5ccccc5)c4)cc23)c1
InChIKey: FCBCJMFAZVSDJZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 519.61, ALogP 4.46, HBA 6, HBD 3, PSA 133.91, QED 0.29
Compound (SMILES): CC(=O)c1c[nH]c2ncc(-c3cnc(N)c(NS(=O)(=O)N4CCOCC4)c3)cc12
InChIKey: KNRVTIAUIPDGTP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 416.46, ALogP 1.4, HBA 7, HBD 3, PSA 143.3, QED 0.53
Compound (SMILES): CCCc1cc(OC(F)(F)F)cc2c1O[C@@H](C(F)(F)F)C(C(=O)O)=C2
InChIKey: AEIGTKUKBWYPFQ-GFCCVEGCSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 370.25, ALogP 4.33, HBA 3, HBD 1, PSA 55.76, QED 0.8
Compound (SMILES): CCCc1cc(OC(F)(F)F)cc2c1O[C@H](C(F)(F)F)C(C(=O)O)=C2
InChIKey: AEIGTKUKBWYPFQ-LBPRGKRZSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1
Measurement: IC50 = 71700 nM (pChEMBL 4.139999866485596)
Descriptors: MW 370.25, ALogP 4.33, HBA 3, HBD 1, PSA 55.76, QED 0.8
Compound (SMILES): COc1ccc2[nH]c(SCC(=O)Nc3ccccc3OC)nc2c1
InChIKey: XXLGDHYIVLLMTF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 343.41, ALogP 3.31, HBA 5, HBD 2, PSA 76.24, QED 0.67
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(C3CC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIKey: OVZUUNWOMYLSBF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 assessed as inhibition of capsaicin-induced in intracellular calcium levels by cell-based FLIPR assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 493.46, ALogP 6.14, HBA 5, HBD 1, PSA 53.94, QED 0.44
Compound (SMILES): CC(C)c1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIKey: HXNNMGDMBHIQNA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Functional Assay: HEK293 cells were transfected with human TRPV1 cloned in pcDNA3.1zeo(+) using the Effectene non-liposomal lipid based transfection kit (Qiagen) (hTRPV1/HEK293). hTRPV1/HEK293 cells were routinely grown as monolayers under selection in zeocin (200 μg/mL; Invitrogen) in Dulbecco's Modified Eagle Medium (DMEM, Gibco BRL) supplemented with 10% fetal bovine serum, and penicillin/streptomycin (50 units/mL) in 5% CO2 at 37° C. Cells were passaged frequently, every 3-5 days, to avoid overgrowth, depletion of essential medium components, or acidic medium exposure. Cells were passaged using a brief wash in 0.05% trypsin with 1 mM EDTA, followed by dissociation in divalent-free phosphate-buffered saline (Hyclone #SH30028.02). Dissociated cells were seeded onto poly-D-lysine coated black-walled 96-well plates (Biocoat; Becton Dickinson #354640) at about 40,000 cells per well and grown for approximately 1 day in culture medium to near confluency. The assay buffer was composed of 130 mM NaCl, 2 mM KCl, 2 mM MgCl2, 10 mM HEPES, 5 mM glucose, and either 2 mM or 20 μM CaCl2. On the day of the experiment, the culture medium was replaced with 2 mM calcium assay buffer using an automated plate washer (ELx405; Biotek, VT). The cells were incubated in 100 μL/well Fluo-3/AM (2 μM; TEFLabs #0116) with Pluronic F127 (100 μg/mL; Sigma #P2443) for 1 h at rt in the dark. After loading the cells, the dye solution was replaced with 50 μL/well of 20 μM calcium assay buffer using the ELx405 plate washer. Test compounds (50 μL/well) were added to the plate and incubated for 30 min. Intracellular Ca2+ levels were subsequently assayed using a Fluorometric Imaging Plate Reader (FLIPR™ instrument, Molecular Devices, CA) to simultaneously monitor Fluo-3 fluorescence in all wells (λexcitation=488 nm, λemission=540 nm) during challenge with agonist (capsaicin). The IC50 values were determined. Cells were challenged with 150 nM capsaicin and the fluorescence counts were captured following agonist addition at a sampling rate of 0.33 Hz. The contents of the wells were mixed 3 times (40 μL mix volume) immediately after the additions were made. Concentration dependence of block was determined by exposing each well of cells in duplicate rows of a 96 well plate to a serial dilution of test compound. The concentration series usually started at 10 Î¼M with a three-fold serial decrement in concentration. The magnitude of the capsaicin response was determined by measuring the change in fluo3 fluorescence before and 100 seconds after the addition of the agonist.
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 495.47, ALogP 6.38, HBA 5, HBD 1, PSA 53.94, QED 0.43
Compound (SMILES): CC(C)(C#N)c1ccc(Nc2nc(N3CCCCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIKey: LNVDMVMPFFDPMA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 assessed as inhibition of capsaicin-induced in intracellular calcium levels by cell-based FLIPR assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 535.62, ALogP 6.03, HBA 7, HBD 1, PSA 80.97, QED 0.43
Compound (SMILES): O=C1OC2(CCN(c3nc4cc(-c5ccc(F)cc5)ccc4[nH]3)CC2)CN1c1ccccc1
InChIKey: LWIPNOVKUFHZNW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonistic activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 442.49, ALogP 5.36, HBA 4, HBD 1, PSA 61.46, QED 0.46
Compound (SMILES): O=C1OC2(CCN(c3nc4cc(OC(F)(F)F)ccc4[nH]3)CC2)CN1c1ccccc1
InChIKey: RFQNPTRZWGFVHE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonistic activity at human alpha1A receptor expressed in rat 1 fibroblast cells assessed as inhibition of calcium level by FLIPR assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 432.4, ALogP 4.46, HBA 5, HBD 1, PSA 70.69, QED 0.66
Compound (SMILES): COc1ccc(C2CN(C)C3(C(=O)Nc4ccccc43)C23Cc2cc(OC)c(OC)cc2C3=O)cc1OC
InChIKey: VVHJGKZGVWBDEY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetyl cholinesterase by Ellmann's method
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 514.58, ALogP 4.02, HBA 7, HBD 1, PSA 86.33, QED 0.55
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccccc2)CN(C)C12C(=O)Nc1ccccc12
InChIKey: JCRKWESNMGTARN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetyl cholinesterase by Ellmann's method
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 454.53, ALogP 4.01, HBA 5, HBD 1, PSA 67.87, QED 0.65
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4c(F)ccc5c4ccc(=O)n5C)CC3)cccc2n1
InChIKey: ATIOXJJZTVLJHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5-HT1A receptor expressed in HEK293 cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 430.53, ALogP 3.9, HBA 5, HBD 0, PSA 41.37, QED 0.49
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4c(Cl)ccc5c4ccc(=O)n5C)CC3)cccc2n1
InChIKey: YSWZYQKMDBCHKA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5-HT1A receptor expressed in HEK293 cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 446.98, ALogP 4.41, HBA 5, HBD 0, PSA 41.37, QED 0.47
Compound (SMILES): Cn1c2c(c3ccc(-n4ccc(-c5ccc(Cl)cc5Cl)cc4=O)cc31)CNCC2
InChIKey: MXCZQUAKSZJPJC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]4-(benzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one from MCH-1 receptor expressed in CHO-K1 cells
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 424.33, ALogP 4.95, HBA 4, HBD 1, PSA 38.96, QED 0.49
Compound (SMILES): CCCCc1ncc(Cc2cc([C@@H]3O[C@H](CC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cn1
InChIKey: LRJLDDIJMLIZPI-VOFPXKNKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 assessed as inhibition of methyl-alpha-D-glucopyranoside uptake by cell based assay
Measurement: IC50 = 8870 nM (pChEMBL 5.050000190734863)
Descriptors: MW 420.94, ALogP 3, HBA 6, HBD 3, PSA 95.7, QED 0.64
Compound (SMILES): CC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3cnc(-c4ccc(F)cc4)nc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: CXXDZXCVFLXYBC-ZQGJOIPISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 assessed as inhibition of methyl-alpha-D-glucopyranoside uptake by cell based assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 458.92, ALogP 3.46, HBA 6, HBD 3, PSA 95.7, QED 0.54
Compound (SMILES): O=c1cc(OCc2ccccc2)ccn1-c1ccc2c(cnn2CCN2CCC[C@@H]2CO)c1
InChIKey: GQTWGOYRIPIZBV-HSZRJFAPSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]4-(benzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one from MCH-1 receptor expressed in CHO-K1 cells
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 444.54, ALogP 3.22, HBA 7, HBD 1, PSA 72.52, QED 0.45
Compound (SMILES): CCCCn1ncc2cc(-n3ccc(OCc4ccccc4)cc3=O)ccc21
InChIKey: HDBJPOVKSITGMU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]4-(benzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one from MCH-1 receptor expressed in CHO-K1 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 373.46, ALogP 4.57, HBA 5, HBD 0, PSA 49.05, QED 0.48
Compound (SMILES): OC1CN(Cc2ccc(N3CCCCC3)cc2)CCc2cc(OCc3ccccc3)ccc21
InChIKey: UQNIKTWWOSENPX-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]ifenprodil from human recombinant NR1-1a/NR2B receptor expressed in mouse L(tk-) cells after 120 mins by scintillation counting
Measurement: Ki = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 442.6, ALogP 5.35, HBA 4, HBD 1, PSA 35.94, QED 0.56
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CCCN2CCc3cc(OCc4ccccc4)ccc3C(O)C2)cc1
InChIKey: IHILJRZZZCWCMJ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]ifenprodil from human recombinant NR1-1a/NR2B receptor expressed in mouse L(tk-) cells after 120 mins by scintillation counting
Measurement: Ki = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 471.64, ALogP 6.12, HBA 4, HBD 1, PSA 49.77, QED 0.4
Compound (SMILES): CC(O)(c1ccc(S(=O)(=O)c2ccc(NC(N)=O)cc2Cl)cc1)C(F)(F)F
InChIKey: JWLOBTLWJDYOEK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 422.81, ALogP 3.43, HBA 4, HBD 3, PSA 109.49, QED 0.7
Compound (SMILES): CC(O)(c1ccc(S(=O)(=O)c2ccc(CC3(C#N)CC3)cc2Cl)cc1)C(F)(F)F
InChIKey: GXMKJDRDNOREPB-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 443.87, ALogP 4.79, HBA 4, HBD 1, PSA 78.16, QED 0.72
Compound (SMILES): CC(C)S(=O)(=O)N[C@H]1CN(C)C[C@@H]1c1ccc(-c2cccs2)cc1
InChIKey: BXILYZVQYKOJEX-SJORKVTESA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive modulation of human GluA2 flip receptor by FLIPR assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 364.54, ALogP 3.14, HBA 4, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): CC(C)S(=O)(=O)N[C@H]1CN(C)C[C@@H]1c1ccc(-c2ccsc2)cc1
InChIKey: ORDRYCIREMWXQH-MSOLQXFVSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive modulation of human GluA2 flip receptor by FLIPR assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 364.54, ALogP 3.14, HBA 4, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): CC(C)S(=O)(=O)N[C@@H]1COC[C@@H]1c1ccc(-c2ccc(C#N)cc2)cc1
InChIKey: OZNMMUIATVLKHI-WOJBJXKFSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive modulation of human GluA2 flip receptor by FLIPR assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 370.47, ALogP 3.04, HBA 4, HBD 1, PSA 79.19, QED 0.88
Compound (SMILES): O=C(NCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1)c1ccccc1
InChIKey: RJZYCUVRTHCHAH-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human voltage-gated potassium channel Kv1.3 expressed in CGE22 cells by patch clamp assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 419.51, ALogP 3.46, HBA 4, HBD 1, PSA 78.84, QED 0.62
Compound (SMILES): O=C(NCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1)c1ccc(F)cc1
InChIKey: REJWFQPJDAQHPZ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human voltage-gated potassium channel Kv1.3 expressed in CGE22 cells by patch clamp assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 437.5, ALogP 3.6, HBA 4, HBD 1, PSA 78.84, QED 0.6
Compound (SMILES): O=C(NCCCN(C1=NS(=O)(=O)c2ccccc21)C1CC1)c1ccc(F)cc1
InChIKey: KBFFWNVTEPJSMC-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human voltage-gated potassium channel Kv1.3 expressed in CGE22 cells by patch clamp assay
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 401.46, ALogP 2.56, HBA 4, HBD 1, PSA 78.84, QED 0.75
Compound (SMILES): O=C(NCCCN(C1=NS(=O)(=O)c2ccccc21)C1CCCC1)c1ccc(F)cc1
InChIKey: RLNAVZXUESDEDE-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human voltage-gated potassium channel Kv1.3 expressed in CGE22 cells by patch clamp assay
Measurement: IC50 = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 429.52, ALogP 3.34, HBA 4, HBD 1, PSA 78.84, QED 0.71
Compound (SMILES): CC(C)(CNC(=O)C1(C(F)(F)F)CC1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: MZIJPPLPZPKXEU-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 ion channel expressed in CGE22 cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 497.51, ALogP 4.27, HBA 4, HBD 1, PSA 78.84, QED 0.61
Compound (SMILES): CC(C)(CNC(=O)C1(C(=O)O)CC1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: AEUBAHRRUIVUII-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 ion channel expressed in CGE22 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 473.53, ALogP 2.79, HBA 5, HBD 2, PSA 116.14, QED 0.6
Compound (SMILES): CC(C)(CNC(=O)c1cnccn1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: DUVMSDROOBQDDF-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 ion channel expressed in CGE22 cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 467.53, ALogP 3.03, HBA 6, HBD 1, PSA 104.62, QED 0.6
Compound (SMILES): CC(C)(CNC(=O)c1ccncc1O)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: GFNMPBMDVOXABD-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 ion channel expressed in CGE22 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 482.54, ALogP 3.34, HBA 6, HBD 2, PSA 111.96, QED 0.56
Compound (SMILES): CN1CCC(C(=O)OCc2ccc([N+](=O)[O-])cc2)(c2ccc(Cl)c(Cl)c2)CC1.Cl
InChIKey: XOWUJOWPZFHFSA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from serotonin transporter in Sprague-Dawley rat brain after 1 hr by liquid scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 423.3, ALogP 4.61, HBA 5, HBD 0, PSA 72.68, QED 0.4
Compound (SMILES): CN1CCC(C(=O)OCc2ccc(Cl)c(Cl)c2)(c2ccc(Cl)c(Cl)c2)CC1.Cl
InChIKey: NVAYVZVGTFVZRP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from serotonin transporter in Sprague-Dawley rat brain after 1 hr by liquid scintillation counting
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 447.19, ALogP 6.01, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): CC(NC(=O)c1cccc(C(F)(F)F)c1Cl)C(=O)C(N)=O
InChIKey: HGAFZDAZAKRDKS-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 322.67, ALogP 1.53, HBA 3, HBD 2, PSA 89.26, QED 0.82
Compound (SMILES): CC(NC(=O)c1cccc(C(F)(F)F)c1Cl)C(=O)C(=O)Nc1cc[nH]n1
InChIKey: IGBRTMNMZLDZHD-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 388.73, ALogP 2.41, HBA 4, HBD 3, PSA 103.95, QED 0.68
Compound (SMILES): Cc1cc(NC(=O)C(=O)C(C)NC(=O)c2cccc(C(F)(F)F)c2Cl)n[nH]1
InChIKey: QFDQNQLUKYELKN-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 402.76, ALogP 2.72, HBA 4, HBD 3, PSA 103.95, QED 0.67
Compound (SMILES): Oc1cccc(-c2cc(NC3CCC(O)CC3)nc(N3CCOCC3)n2)c1
InChIKey: JALSYQNUPUEGOV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 370.45, ALogP 2.4, HBA 7, HBD 3, PSA 90.74, QED 0.76
Compound (SMILES): CC(=O)N1CCN(c2cc(-c3cccc(O)c3)nc(N3CCOCC3)n2)CC1
InChIKey: WZFXMNAZJJHQFB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 383.45, ALogP 1.35, HBA 7, HBD 1, PSA 82.03, QED 0.86
Compound (SMILES): CCCCn1ncc(C(=O)Nc2cc(C(=O)Nc3ccnn3C)ccc2C)c1N
InChIKey: LDJYHIVCWCAMMT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 395.47, ALogP 2.81, HBA 7, HBD 3, PSA 119.86, QED 0.57
Compound (SMILES): CCCCn1ncc(C(=O)Nc2cc(C(=O)Nc3ccon3)ccc2C)c1N
InChIKey: YNVJBPXDPSAYKP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 382.42, ALogP 3.07, HBA 7, HBD 3, PSA 128.07, QED 0.58
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccccc2)OC(C(=O)O)=C[C@@H]1O
InChIKey: ZIGQEQQUVHQXEH-OVJXPFRRSA-N
Target: Sialidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99519
Assay: Inhibition of human His6-tagged NEU1 expressed in HEK293 cells using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 394.38, ALogP -1.63, HBA 7, HBD 6, PSA 165.42, QED 0.32
Compound (SMILES): CN1CCN(Cc2cn(Cc3ccc(F)cc3)c3cnc(C(=O)N(C)O)cc23)CC1
InChIKey: YUPZNRBJZQXNNA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 RF integrase after 50 mins by strand transfer scintillation proximity assay
Measurement: IC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 411.48, ALogP 2.43, HBA 6, HBD 1, PSA 64.84, QED 0.52