lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)c1ccccc1
InChIKey: XCNMPRNFAWIILX-SANMLTNESA-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 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 523.66, ALogP 6.08, HBA 5, HBD 2, PSA 84.08, QED 0.23
Compound (SMILES): O=C(Nc1ccccc1C(=O)N1CCCCC1)c1ccc(-c2ccccc2)o1
InChIKey: HRCJWSMGRBNLPF-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human recombinant GPR154 receptor expressed in HEK293 cells assessed as inhibition of neuropeptide S-induced increase of intracellular calcium level by FLIPR assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 374.44, ALogP 4.83, HBA 3, HBD 1, PSA 62.55, QED 0.71
Compound (SMILES): FC(F)(F)[C@H]1C[C@@H](c2ccccc2)Nc2c(CNC34CC5CC(CC(C5)C3)C4)cnn21
InChIKey: HLMSHPSRYXUUAT-HEKNWVKJSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at CaSR expressed in CHO cells assessed as [35S]-GTPgammaS binding by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.52, ALogP 5.6, HBA 4, HBD 2, PSA 41.88, QED 0.66
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cnn2c1N[C@H](c1ccccc1Cl)C[C@@H]2C(F)(F)F
InChIKey: LZHCFZLORYWZFI-JFUWQCHASA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at CaSR expressed in CHO cells assessed as [35S]-GTPgammaS binding by scintillation counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 478.95, ALogP 5.9, HBA 4, HBD 2, PSA 58.95, QED 0.58
Compound (SMILES): O=C(COCc1ccncc1)N1CCC(F)(c2ccc(Cl)cc2)CC1
InChIKey: XZNCMNXNIYRHSH-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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 362.83, ALogP 3.74, HBA 3, HBD 0, PSA 42.43, QED 0.81
Compound (SMILES): CC1(c2ccc(Cl)cc2)CCN(C(=O)COCc2ccncc2)CC1
InChIKey: SMRBJTWWHGZDHF-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 358.87, ALogP 3.83, HBA 3, HBD 0, PSA 42.43, QED 0.82
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O
InChIKey: WOSKHXYHFSIKNG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 426.86, ALogP 4.07, HBA 5, HBD 3, PSA 115.57, QED 0.55
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(N3CCOCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIKey: LKHROBPDTDXUDN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 538.5, ALogP 5.09, HBA 7, HBD 1, PSA 66.41, QED 0.46
Compound (SMILES): CC(C)(C(=O)O)c1ccc(Nc2nc(N3CCOCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIKey: UVIIAVDBGUZZMG-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 556.59, ALogP 4.44, HBA 8, HBD 2, PSA 103.71, QED 0.46
Compound (SMILES): Cc1cccc(N2C[C@]3(CC[C@@H](c4nc5cc(OC(F)(F)F)ccc5[nH]4)CC3)OC2=O)n1
InChIKey: LAPTUSDQWPEELF-HNSKJHPRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide in human ERG expressed in CHO cells
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 446.43, ALogP 5.22, HBA 5, HBD 1, PSA 80.34, QED 0.6
Compound (SMILES): Cc1ncccc1N1C[C@]2(CC[C@@H](c3nc4cc(OC(F)(F)F)ccc4[nH]3)CC2)OC1=O
InChIKey: BXUWIRFXQNUOEB-HNSKJHPRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide in human ERG expressed in CHO cells
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 446.43, ALogP 5.22, HBA 5, HBD 1, PSA 80.34, QED 0.6
Compound (SMILES): CN1CCN(CCCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)C2CCC3(c4ccc(C#N)cc4)CC23)CC1
InChIKey: QXIJKQBZACKAMG-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 543.61, ALogP 5.31, HBA 4, HBD 1, PSA 62.61, QED 0.48
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccccc2)CN(C)C12C(=O)Nc1ccc([N+](=O)[O-])cc12
InChIKey: AXGSZSMUDFDNJS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetyl cholinesterase by Ellmann's method
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 499.52, ALogP 3.91, HBA 7, HBD 1, PSA 111.01, QED 0.43
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4c(C)ccc5c4ccc(=O)n5C)[C@@H](C)C3)cc(F)cc2n1
InChIKey: XBOCLCGHZJWWCY-FQEVSTJZSA-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 458.58, ALogP 4.6, HBA 5, HBD 0, PSA 41.37, QED 0.45
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4ccc(=O)n5C)C(C)(C)C3)cccc2n1
InChIKey: JQWQLAFJHNYDAM-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 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 440.59, ALogP 4.54, HBA 5, HBD 0, PSA 41.37, QED 0.47
Compound (SMILES): Cn1c2c(c3ccc(-n4ccc(-c5ccc(Cl)cc5)cc4=O)cc31)CCNC2
InChIKey: UGLZLXCRIVBPML-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 389.89, ALogP 4.3, HBA 4, HBD 1, PSA 38.96, QED 0.55
Compound (SMILES): CN1CCc2c(n(C)c3cc(-n4ccc(-c5ccc(Cl)cc5)cc4=O)ccc23)C1
InChIKey: URQRWNUEBLHZRQ-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 403.91, ALogP 4.64, HBA 4, HBD 0, PSA 30.17, QED 0.49
Compound (SMILES): CCCCCCCOc1ncc(Cc2cc([C@@H]3O[C@H](CC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cn1
InChIKey: TXKLFNLDWVRRLF-SJSRKZJXSA-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 479.02, ALogP 4, HBA 7, HBD 3, PSA 104.93, QED 0.42
Compound (SMILES): CC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3cnc(SC)nc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: RKJKDVYPADJOKQ-SFFUCWETSA-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 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 410.92, ALogP 2.38, HBA 7, HBD 3, PSA 95.7, QED 0.51
Compound (SMILES): O=c1cc(OCc2ccccc2)ccn1-c1ccc2c(cnn2C[C@@H]2CCCN2)c1
InChIKey: QKLSEEQZERDNCY-FQEVSTJZSA-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 400.48, ALogP 3.52, HBA 6, HBD 1, PSA 61.08, QED 0.54
Compound (SMILES): O=c1cc(OCc2ccccc2)ccn1-c1ccc2c(cnn2CC2C[C@@H](O)CN2)c1
InChIKey: KGGDACGUSPXIPF-VGAJERRHSA-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 416.48, ALogP 2.49, HBA 7, HBD 2, PSA 81.31, QED 0.5
Compound (SMILES): Oc1ccc2c(c1)CCN(CCCCc1ccccc1)CC2O
InChIKey: KKLZGWQBNXJWGZ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human recombinant NR1-1a/NR2B receptor expressed in mouse L(tk-) cells assessed as inhibition of (S)-glutamate/glycine-stimulated excitotoxicity treated 30 mins before (S)-glutamate/glycine challenge measured after 4 hrs by LDH release assay
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 311.43, ALogP 3.31, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): Oc1ccc2c(c1)CCN(CCCOc1ccccc1)CC2O
InChIKey: QAIBKBYIWSEHQG-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 313.4, ALogP 2.75, HBA 4, HBD 2, PSA 52.93, QED 0.83
Compound (SMILES): O=S(=O)(CCCN1CCc2cc(O)ccc2C(O)C1)c1ccccc1
InChIKey: ZYYFEHLCIDSZSW-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 361.46, ALogP 2.15, HBA 5, HBD 2, PSA 77.84, QED 0.85
Compound (SMILES): C[C@](O)(c1ccc(S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2CCF)cc1)C(F)(F)F
InChIKey: CCRNRHWCUIODMV-QHCPKHFHSA-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 477.48, ALogP 5.34, HBA 4, HBD 1, PSA 78.16, QED 0.49
Compound (SMILES): COc1cccc(Cn2cc(-c3ccc(O)cc3)nn2)c1OC
InChIKey: IAZNDXVEAROTIW-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human MIF tautomerase activity using 4-hydroxyphenylpyruvate as substrate
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 311.34, ALogP 2.72, HBA 6, HBD 1, PSA 69.4, QED 0.78
Compound (SMILES): COC(=O)c1cccc(Cn2cc(-c3ccc(O)cc3)nn2)c1
InChIKey: DARDLKHJGYRRGQ-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human MIF tautomerase activity using 4-hydroxyphenylpyruvate as substrate
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 309.33, ALogP 2.49, HBA 6, HBD 1, PSA 77.24, QED 0.75
Compound (SMILES): O=C(NCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1)c1ccc2ccccc2n1
InChIKey: XIUXTKVVTPTDBG-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 470.55, ALogP 4.01, HBA 5, HBD 1, PSA 91.73, QED 0.43
Compound (SMILES): O=C(NCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1)c1ccc2ccccc2c1
InChIKey: WEHATLNVCDNGPH-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 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 469.57, ALogP 4.62, HBA 4, HBD 1, PSA 78.84, QED 0.42
Compound (SMILES): O=S1(=O)N=C(N(c2ccccc2)c2ccccc2)c2ccccc21
InChIKey: JXTKCVHIKLLAPS-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 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 334.4, ALogP 3.97, HBA 3, HBD 0, PSA 49.74, QED 0.71
Compound (SMILES): O=S1(=O)N=C(N(c2ccccc2)C2CCCCC2)c2ccccc21
InChIKey: UDBVUIKVQRUURO-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 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 340.45, ALogP 3.97, HBA 3, HBD 0, PSA 49.74, QED 0.83
Compound (SMILES): O=S1(=O)N=C(N(Cc2ccccc2)c2ccccc2)c2ccccc21
InChIKey: PUONBQOYARNQII-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 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 348.43, ALogP 3.84, HBA 3, HBD 0, PSA 49.74, QED 0.72
Compound (SMILES): CC(C)(CNC(=O)C1(N)CCCC1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: LEBCSFRHZKQHNF-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 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 472.59, ALogP 3.2, HBA 5, HBD 2, PSA 104.86, QED 0.67
Compound (SMILES): CC(C)(CNC(=O)C1(O)CCCCC1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: GIZJXCZQTLNBNJ-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 487.6, ALogP 3.62, HBA 5, HBD 2, PSA 99.07, QED 0.65
Compound (SMILES): O=C(O)C(=O)O.O=C(OCc1ccc([N+](=O)[O-])cc1)C1(c2ccc(Cl)c(Cl)c2)CCNCC1
InChIKey: IJSMKMFJBWGIRO-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 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 409.27, ALogP 4.27, HBA 5, HBD 1, PSA 81.47, QED 0.45
Compound (SMILES): O=C(O)C(=O)O.O=C(OCc1ccc(Cl)c(Cl)c1)C1(c2ccc(Cl)c(Cl)c2)CCNCC1
InChIKey: GBKZBCIDWUYLTC-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 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 433.16, ALogP 5.66, HBA 3, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): CC(NC(=O)c1ccc(OCc2ccccn2)c(C(F)(F)F)c1Cl)C(=O)C(=O)Nc1ccn(C)n1
InChIKey: AEACXIXTPAQTGN-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 509.87, ALogP 3.39, HBA 7, HBD 2, PSA 115.21, QED 0.45
Compound (SMILES): CCC(NC(=O)c1ccc(OCc2ccccn2)c(C(F)(F)F)c1Cl)C(=O)C(=O)Nc1ccn(C)n1
InChIKey: ABGBBQLBNIVODC-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 523.9, ALogP 3.78, HBA 7, HBD 2, PSA 115.21, QED 0.41
Compound (SMILES): O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNCCCNCCc2ccc(Cl)cc2CN1
InChIKey: OIYQFNLVHLVBBJ-QHCPKHFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor 2a
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 543.5, ALogP 3.02, HBA 7, HBD 4, PSA 100.08, QED 0.4
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(COc3ccccc3)nn2)OC(C(=O)O)=C[C@@H]1O
InChIKey: REYKJMFSOGSBNM-ZPKKHLQPSA-N
Target: Sialidase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ49
Assay: Inhibition of human neuraminidase 3 assessed as inhibition of 4-methylumbelliferyl-alpha-D-glucopyranoside hydrolysis by fluorescence assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 448.43, ALogP -1.19, HBA 10, HBD 5, PSA 176.26, QED 0.31
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(CO)nn2)OC(C(=O)O)=C[C@@H]1O
InChIKey: IVIBRRKQZOQRAE-IINAIABHSA-N
Target: Sialidase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WWR8
Assay: Inhibition of human NEU4 using GM3 as substrate preincubated for 30 mins before substrate addition measured after 1 hr by fluorescence plate reader analysis
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 372.33, ALogP -3.27, HBA 10, HBD 6, PSA 187.26, QED 0.28
Compound (SMILES): CCOCCOCc1cn(Cc2ccc(F)cc2)c2cnc(C(=O)N(C)O)cc12
InChIKey: IBIXPQPPCXIPOA-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 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 401.44, ALogP 3.24, HBA 6, HBD 1, PSA 76.82, QED 0.34
Compound (SMILES): CN(O)C(=O)c1cc2c(C(=O)NCCN3CCOCC3)cn(Cc3ccc(F)cc3)c2cn1
InChIKey: MHCLKSSOVBQQCR-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 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 455.49, ALogP 1.75, HBA 7, HBD 2, PSA 99.93, QED 0.42
Compound (SMILES): Cc1nc(C(=O)N2CCOC3(CCN(Cc4cccc(Cl)c4)CC3)C2)cs1
InChIKey: KWUNZCGOPMIGFE-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 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 405.95, ALogP 3.61, HBA 5, HBD 0, PSA 45.67, QED 0.78
Compound (SMILES): Cc1nc(C(=O)N2CCOC3(CCN(Cc4ccccc4Cl)CC3)C2)cs1
InChIKey: LYQGZYIUMYUMCO-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 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 405.95, ALogP 3.61, HBA 5, HBD 0, PSA 45.67, QED 0.78
Compound (SMILES): N[C@@H](Cc1cn([C@@H](Cc2ccccc2)C(=O)O)nn1)C(=O)O
InChIKey: YIJJCOANLBAJTF-RYUDHWBXSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity at mGluR2 expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 10 mins
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.31, ALogP 0.1, HBA 6, HBD 3, PSA 131.33, QED 0.66
Compound (SMILES): CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccncc1
InChIKey: PXAFUBGFZCXLCE-RNXOBYDBSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi Cruzipain
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 590.64, ALogP 5.1, HBA 6, HBD 2, PSA 111.95, QED 0.3
Compound (SMILES): CC[C@@](O)(c1cn(Cc2ccc3c(-c4ccc(F)cc4)c(C(N)=O)sc3c2)nn1)C(F)(F)F
InChIKey: PKOMUVLYYAJHID-OAQYLSRUSA-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 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 478.47, ALogP 4.61, HBA 6, HBD 2, PSA 94.03, QED 0.4
Compound (SMILES): CC[C@](O)(c1cn(Cc2ccc3c(-c4ccc(F)cc4)c(C(=O)O)sc3c2)nn1)C(F)(F)F
InChIKey: YRSIDVLHWBIJNC-NRFANRHFSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.46, ALogP 5.21, HBA 6, HBD 2, PSA 88.24, QED 0.37
Compound (SMILES): O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@@H](Nc2ccccc2)c2ccccc2)CN1
InChIKey: BQXPFPGFCCJWEX-CUYJMHBOSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis recombinant protein tyrosine phosphatase A by Lineweaver-Burke plot analysis
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 472.55, ALogP 2.14, HBA 5, HBD 5, PSA 119.56, QED 0.38
Compound (SMILES): O=C(COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)N[C@@H](CO)c1ccccc1
InChIKey: HMTLPOCMTKGSHR-SANMLTNESA-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 = 1925 nM (pChEMBL 5.71999979019165)
Descriptors: MW 525.63, ALogP 4.67, HBA 6, HBD 3, PSA 104.31, QED 0.25
Compound (SMILES): O=C(Nc1ccccc1C(=O)N1CCCCC1)c1cccc(-c2ccccc2)n1
InChIKey: BMSIQUKMLSPRGC-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human recombinant GPR154 receptor expressed in HEK293 cells assessed as inhibition of neuropeptide S-induced increase of intracellular calcium level by FLIPR assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 385.47, ALogP 4.63, HBA 3, HBD 1, PSA 62.3, QED 0.71
Compound (SMILES): O=C(Nc1ccccc1C(=O)N1CCCCC1)c1ccc(-c2ccccc2)s1
InChIKey: VCQFTFRUJJLTSI-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human recombinant GPR154 receptor expressed in HEK293 cells assessed as inhibition of neuropeptide S-induced increase of intracellular calcium level by FLIPR assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 390.51, ALogP 5.29, HBA 3, HBD 1, PSA 49.41, QED 0.66
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cnn2c1N[C@H](c1cccc(Cl)c1)C[C@@H]2C(F)(F)F
InChIKey: CWFQEEBEAWPVIP-JFUWQCHASA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at CaSR expressed in CHO cells assessed as [35S]-GTPgammaS binding by scintillation counting
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 478.95, ALogP 5.9, HBA 4, HBD 2, PSA 58.95, QED 0.58
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cnn2c1N[C@H](c1ccc(Cl)cc1)C[C@@H]2C(F)(F)F
InChIKey: KEWLFZOSWXFECH-JFUWQCHASA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at CaSR expressed in CHO cells assessed as [35S]-GTPgammaS binding by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.95, ALogP 5.9, HBA 4, HBD 2, PSA 58.95, QED 0.58
Compound (SMILES): O=C(COCc1ccncc1)N1CCC(F)(c2ccc(Cl)cc2Cl)CC1
InChIKey: RQSKSHYRVLDTTR-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 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 397.28, ALogP 4.39, HBA 3, HBD 0, PSA 42.43, QED 0.75
Compound (SMILES): Fc1ccc(C2CCN(C(=S)COCc3ccncc3)CC2)c(Cl)c1
InChIKey: VPTJFSRBGMCJRH-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 > 10600 nM (pChEMBL 4.974999904632568)
Descriptors: MW 378.9, ALogP 4.6, HBA 3, HBD 0, PSA 25.36, QED 0.71
Compound (SMILES): C1=C(c2cnc3ccccc3c2)CC2CC1N(Cc1ccccc1)C2
InChIKey: MRDJPLTWNMBIIG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK292 cells after 3 hrs
Measurement: Ki = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 326.44, ALogP 4.91, HBA 2, HBD 0, PSA 16.13, QED 0.68
Compound (SMILES): O=C1Cc2ccccc2N1C1CC2CC(C1)N(Cc1ccccc1)C2
InChIKey: KMSRSLBWGAQZCH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK292 cells after 3 hrs
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 332.45, ALogP 3.63, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): COc1cc2ncnc(N(C)c3ccc(F)c(Cl)c3)c2cc1OC
InChIKey: SWVFSGKKNRTKGM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.78, ALogP 4.21, HBA 5, HBD 0, PSA 47.48, QED 0.71
Compound (SMILES): COc1cc2ncnc(N(C)c3ccc(Br)cc3F)c2cc1OC
InChIKey: YVODAKUVXGJFGV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.23, ALogP 4.32, HBA 5, HBD 0, PSA 47.48, QED 0.66
Compound (SMILES): C[C@@H](Oc1ccccc1-c1cccc(O)c1)C1=NCCN1
InChIKey: XGMNRALXOWECNG-GFCCVEGCSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX821002 from human alpha2B adrenoceptor expressed in CHO cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 282.34, ALogP 2.83, HBA 4, HBD 2, PSA 53.85, QED 0.91
Compound (SMILES): C[C@H](Oc1ccccc1-c1cccc(O)c1)C1=NCCN1
InChIKey: XGMNRALXOWECNG-LBPRGKRZSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX821002 from human alpha2B adrenoceptor expressed in CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 282.34, ALogP 2.83, HBA 4, HBD 2, PSA 53.85, QED 0.91
Compound (SMILES): CCCCCC(=O)OCCCCN(O)C(=O)COP(=O)(O)O
InChIKey: QCADYHRFELDWBS-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q9URB4
Assay: Inhibition of Candida albicans zinc dependent class 2 Fba
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 341.3, ALogP 1.22, HBA 6, HBD 3, PSA 133.6, QED 0.16
Compound (SMILES): Cc1cccc2c(=O)n(N)c(CCCCN3CCN(c4ccc5ccccc5n4)CC3)nc12
InChIKey: BSCUUFDNCBQNPG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 442.57, ALogP 3.11, HBA 7, HBD 1, PSA 80.28, QED 0.37
Compound (SMILES): Nn1c(CCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2c(c1=O)CCCC2
InChIKey: WFQOETMVYMINSA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition of rat 5HT2 receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 432.57, ALogP 2.53, HBA 7, HBD 1, PSA 80.28, QED 0.48
Compound (SMILES): CN1CCN(c2ccc3[nH]nc(S(=O)(=O)c4ccc(F)cc4)c3c2)CC1
InChIKey: FCDJRMZCFMXAPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human cloned 5HT6 receptor expressed in human HeLa cells by cyclase assay
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 374.44, ALogP 2.29, HBA 5, HBD 1, PSA 69.3, QED 0.71
Compound (SMILES): CN1CCN(c2ccc3[nH]nc(S(=O)(=O)c4ccccc4Cl)c3c2)CC1
InChIKey: VRVOIROEETWTTF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human cloned 5HT6 receptor expressed in human HeLa cells by cyclase assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 390.9, ALogP 2.8, HBA 5, HBD 1, PSA 69.3, QED 0.74
Compound (SMILES): Cn1nc(S(=O)(=O)c2ccccc2)c2cc(N3CCNCC3)ccc21
InChIKey: RSVABANYROVMSW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human cloned 5HT6 receptor expressed in human HeLa cells by cyclase assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 356.45, ALogP 1.82, HBA 6, HBD 1, PSA 67.23, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)C2=C(C)Nc3n[nH]cc3C2c2ccccc2)cc1
InChIKey: ZEQWRLBAHQPONM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human purified recombinant aurora-A kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 360.42, ALogP 3.89, HBA 4, HBD 3, PSA 79.04, QED 0.66
Compound (SMILES): Cc1nn(Cc2ccccc2)c(=O)c2ncn3nc(-c4ccsc4)cc3c12
InChIKey: PNXKNLVMBBJLFQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-A1 cells after 60 mins
Measurement: Ki = 85.3 nM (pChEMBL 7.070000171661377)
Descriptors: MW 373.44, ALogP 3.52, HBA 7, HBD 0, PSA 65.08, QED 0.49
Compound (SMILES): Cc1nc2c(=S)n(Cc3ccccc3)nc(-c3ccncc3)c2c2cc(-c3ccccc3)nn12
InChIKey: FGSNFBKSRRACHN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2a receptor expressed in HeLa cells after 30 mins
Measurement: Ki = 572.1 nM (pChEMBL 6.239999771118164)
Descriptors: MW 460.57, ALogP 5.89, HBA 7, HBD 0, PSA 60.9, QED 0.31
Compound (SMILES): COc1cc(CC(=O)NCC(COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)c(I)cc1OC(C)=O
InChIKey: WPPHCGZXCVXMCS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium uptake
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 637.56, ALogP 5.63, HBA 6, HBD 1, PSA 90.93, QED 0.21
Compound (SMILES): O=C(O)C1CN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)CCO1
InChIKey: WGNYIJNJSDBPLE-JVPYDEADSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 377.48, ALogP 3.41, HBA 3, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): O=C(O)C1CN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)CCN1
InChIKey: AYWYOYAKLYFQAR-JVPYDEADSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 376.5, ALogP 2.98, HBA 3, HBD 2, PSA 52.57, QED 0.85
Compound (SMILES): O=C(O)CCNC1CC[C@]2(Cc3ccccc3Cc3ccccc32)C1
InChIKey: NWCYKTKORNLIRC-BPARTEKVSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at human 5HT2C receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 335.45, ALogP 3.69, HBA 2, HBD 2, PSA 49.33, QED 0.9
Compound (SMILES): O=C(O)CCNC1CC[C@@]2(Cc3ccccc3Cc3ccccc32)C1
InChIKey: NWCYKTKORNLIRC-AVKWCDSFSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at human 5HT2C receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 335.45, ALogP 3.69, HBA 2, HBD 2, PSA 49.33, QED 0.9
Compound (SMILES): CN(C)C1CC[C@]2(Cc3ccccc3Cc3ccccc32)C1
InChIKey: IYDOAHOHMRQFTJ-QWAKEFERSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 291.44, ALogP 4.19, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): O=C(O)c1ccc(/C=C2\C(=O)N(c3ccc(Cl)cc3)N=C2c2ccccc2)cc1
InChIKey: HMZZUEMLMHXBLZ-ZHZULCJRSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Coxsackievirus B3 (strain Nancy)
UniProt: P03313
Assay: Inhibition of coxsackievirus B3 3C protease by fluorescence plate reader analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.84, ALogP 4.87, HBA 3, HBD 1, PSA 69.97, QED 0.63
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCCc2ccccc2)c1
InChIKey: PNXSKAKPXJMELL-HKUYNNGSSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS
Measurement: Ki = 85200 nM (pChEMBL 4.070000171661377)
Descriptors: MW 324.47, ALogP 2.33, HBA 4, HBD 3, PSA 62.97, QED 0.68
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCCc2cccc(F)c2)c1.Cl
InChIKey: IAFWSKDSYUFBEI-XLCHORMMSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli using L-arginine as substrate assessed as NO production by hemoglobin capture assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 372.49, ALogP 2.09, HBA 5, HBD 3, PSA 72.2, QED 0.59
Compound (SMILES): Cc1ccccc1CNC(=O)c1cncc(-c2ccc(C#N)cc2)n1
InChIKey: VYANEYBOMGSJQI-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62968
Assay: Inhibition of tetrodotoxin-resistant NaV1.8 in rat dorsal root ganglion neurons at holding potential -100 mV by whole-cell patch clamp electrophysiology assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 328.38, ALogP 3.25, HBA 4, HBD 1, PSA 78.67, QED 0.8
Compound (SMILES): CCN(CC)CCN1CCc2[nH]c(/C=C3\C(=O)Nc4ccc(F)cc43)c(C)c2C1=O
InChIKey: GKEYKDOLBLYGRB-LGMDPLHJSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGFRbeta after 30 mins by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 410.49, ALogP 3.3, HBA 3, HBD 2, PSA 68.44, QED 0.72
Compound (SMILES): CCN(CC)CCN1CCc2[nH]c(/C=C3\C(=O)Nc4ccc(Cl)cc43)c(C)c2C1=O
InChIKey: CCIRQCXOVCNPBI-LGMDPLHJSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGFRbeta after 30 mins by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 426.95, ALogP 3.81, HBA 3, HBD 2, PSA 68.44, QED 0.69
Compound (SMILES): COc1cc2ncnc(Oc3ccc(F)c(Cl)c3)c2cc1OC
InChIKey: FRTNWIZUWYFSFX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 334.73, ALogP 4.23, HBA 5, HBD 0, PSA 53.47, QED 0.71
Compound (SMILES): COc1cc2ncnc(Oc3ccc(Br)c(F)c3)c2cc1OC
InChIKey: DPDKUWBKXGAVEC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 379.19, ALogP 4.34, HBA 5, HBD 0, PSA 53.47, QED 0.68
Compound (SMILES): CCCCCCCCCCCC(=O)OCCCCN(O)C(=O)COP(=O)(O)O
InChIKey: SEIMCLOQPHTQIO-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q9URB4
Assay: Inhibition of Candida albicans zinc dependent class 2 Fba
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 425.46, ALogP 3.56, HBA 6, HBD 3, PSA 133.6, QED 0.1
Compound (SMILES): Cc1sc2nc(SCCCN3CCN(c4ccccn4)CC3)n(N)c(=O)c2c1C
InChIKey: HOABLJVFGVOCMM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]BRL-43694 from human 5HT3 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 430.6, ALogP 2.49, HBA 9, HBD 1, PSA 80.28, QED 0.28
Compound (SMILES): CC1CCc2nc(CCCCN3CCN(c4ccc5ccccc5n4)CC3)n(N)c(=O)c2C1
InChIKey: GERBCOZLRREKHD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 446.6, ALogP 2.77, HBA 7, HBD 1, PSA 80.28, QED 0.46
Compound (SMILES): CC1CCc2c(nc(CCCCN3CCN(c4ccc5ccccc5n4)CC3)n(N)c2=O)C1
InChIKey: FCQFXDREOPQEAF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 446.6, ALogP 2.77, HBA 7, HBD 1, PSA 80.28, QED 0.46
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: YIKKMWSQVKJCOP-ABXCMAEBSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluorescence microscopy
Measurement: EC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 400.65, ALogP 6.57, HBA 2, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): CN1CCN(c2ccc3[nH]nc(S(=O)(=O)c4cccc(Cl)c4)c3c2)CC1
InChIKey: UYWKZOUISPSVHR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human cloned 5HT6 receptor expressed in human HeLa cells by cyclase assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 390.9, ALogP 2.8, HBA 5, HBD 1, PSA 69.3, QED 0.74
Compound (SMILES): CN1CCN(c2ccc3[nH]nc(S(=O)(=O)c4ccc(Cl)cc4)c3c2)CC1
InChIKey: DQNLEFXARPCXPX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human cloned 5HT6 receptor expressed in human HeLa cells by cyclase assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 390.9, ALogP 2.8, HBA 5, HBD 1, PSA 69.3, QED 0.74
Compound (SMILES): O=C(Cc1cccs1)Nc1cccc(-c2nc3ccccc3[nH]2)c1
InChIKey: AVQPSMBUPKXNHL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 333.42, ALogP 4.47, HBA 3, HBD 2, PSA 57.78, QED 0.58
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccco1
InChIKey: LWMXSFDBHXPLLD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 303.32, ALogP 4.08, HBA 3, HBD 2, PSA 70.92, QED 0.6
Compound (SMILES): CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)C(c2ccccc2)c2c[nH]nc2N1
InChIKey: FBPRNPVGXPOLEZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human purified recombinant aurora-A kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.39, ALogP 3.79, HBA 5, HBD 3, PSA 112.95, QED 0.47
Compound (SMILES): CC1=C(C(=O)Nc2ccc(C(F)(F)F)cc2)C(c2ccccc2)c2c[nH]nc2N1
InChIKey: DDRMBLIULOATJC-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human purified recombinant aurora-A kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 398.39, ALogP 4.9, HBA 3, HBD 3, PSA 69.81, QED 0.59
Compound (SMILES): COc1cc(CC(=O)NCC(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)cc(I)c1O
InChIKey: LXLICRUJQIYFAQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium uptake
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 567.46, ALogP 4.73, HBA 5, HBD 2, PSA 84.86, QED 0.34
Compound (SMILES): O=C(O)C1CCN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)C1
InChIKey: FIMFEAXKPOZWDG-VUNKPPBISA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 361.49, ALogP 4.03, HBA 2, HBD 1, PSA 40.54, QED 0.88
Compound (SMILES): CC1(C(=O)O)CCN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)C1
InChIKey: WVFQWSQTENHWCH-MTQWGCILSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 375.51, ALogP 4.42, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): Cc1ccc(-c2nnc3c(C(F)(F)F)nc4ccccc4n23)cc1
InChIKey: PDEQZKMFUXKNAX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 328.3, ALogP 4.27, HBA 4, HBD 0, PSA 43.08, QED 0.52
Compound (SMILES): Cc1cccc(NC(=O)c2cncc(-c3ccc(OC(F)(F)F)cc3)n2)c1
InChIKey: VSWFPIQYOVAVEO-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62968
Assay: Inhibition of tetrodotoxin-resistant NaV1.8 in rat dorsal root ganglion neurons at holding potential -100 mV by whole-cell patch clamp electrophysiology assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 373.33, ALogP 4.6, HBA 4, HBD 1, PSA 64.11, QED 0.73
Compound (SMILES): Cc1ccccc1CNC(=O)c1cncc(-c2ccc(OC(F)(F)F)cc2)n1
InChIKey: FPNJKKHDVWOLJA-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62968
Assay: Inhibition of tetrodotoxin-resistant NaV1.8 in rat dorsal root ganglion neurons at holding potential -100 mV by whole-cell patch clamp electrophysiology assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 387.36, ALogP 4.28, HBA 4, HBD 1, PSA 64.11, QED 0.71
Compound (SMILES): CCN(CC)CCN1CCc2[nH]c(/C=C3\C(=O)Nc4ccc(Br)cc43)c(C)c2C1=O
InChIKey: XDDLRMCIDZLHNL-LGMDPLHJSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGFRbeta after 30 mins by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 471.4, ALogP 3.92, HBA 3, HBD 2, PSA 68.44, QED 0.63
Compound (SMILES): Cc1c(/C=C2\C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)N(CCN(C)C)CC2
InChIKey: GSURAMUGDNSWKE-PTNGSMBKSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGFRbeta after 30 mins by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 382.44, ALogP 2.51, HBA 3, HBD 2, PSA 68.44, QED 0.8
Compound (SMILES): COc1cc2ncnc(N(C)c3ccc(NC(=O)Nc4ccccc4)cc3)c2cc1OC
InChIKey: XXIXMDMFIRXCSA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.48, ALogP 5.06, HBA 6, HBD 2, PSA 88.61, QED 0.45
Compound (SMILES): Cl.Cn1c(=O)c2c(cc(N3CCC[C@@](C)(N)C3)n2Cc2cc(F)ccc2Cl)n(CCCO)c1=O
InChIKey: CEIFOMPAGWECHH-GNAFDRTKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.97, ALogP 2.04, HBA 8, HBD 2, PSA 98.42, QED 0.57