lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cc1
InChIKey: NREXZVOJRVRMAI-LICLKQGHSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Flag tagged human recombinant HDAC8 expressed in Sf21 cells
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 616.1, ALogP 8.65, HBA 6, HBD 3, PSA 102.16, QED 0.11
Compound (SMILES): Nc1ccccc1NC(=O)CCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cc1
InChIKey: WYZOMYWEQQWFAG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Flag tagged human recombinant HDAC8 expressed in Sf21 cells
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 618.11, ALogP 8.57, HBA 6, HBD 3, PSA 102.16, QED 0.13
Compound (SMILES): O=C(NO)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: ZMYUKKKHJVNBAM-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Flag tagged human recombinant HDAC8 expressed in Sf21 cells
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 504.91, ALogP 6.12, HBA 7, HBD 3, PSA 109.51, QED 0.18
Compound (SMILES): O=C(NO)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)s1
InChIKey: DNZYOZKYEXTOPJ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Flag tagged human recombinant HDAC8 expressed in Sf21 cells
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 520.97, ALogP 6.59, HBA 7, HBD 3, PSA 96.37, QED 0.17
Compound (SMILES): Nc1cccc(-c2csc(NC(=O)CCCCCC(=O)NO)n2)c1
InChIKey: MYNZGQDLFHVZAO-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using (FAM)-labeled acetylated peptide as substrate measured after 17 hrs by fluorescence assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 348.43, ALogP 2.79, HBA 6, HBD 4, PSA 117.34, QED 0.25
Compound (SMILES): C#C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc2c(N)ncnc21
InChIKey: NKRAIOQPSBRMOV-NRMKKVEVSA-N
Target: NS5 (SINGLE PROTEIN), Zika virus
UniProt: A0A143MHK7
Assay: Inhibition of RNA-dependent RNA polymerase in Zika virus FSS13025/2010 infected in African green monkey Vero cells assessed as antiviral activity by measuring viral RNA by RT-qPCR method
Measurement: EC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 290.28, ALogP -1.37, HBA 8, HBD 4, PSA 126.65, QED 0.5
Compound (SMILES): CN1CCN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)CC1
InChIKey: FXFWLGLXQDHULE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Functional Assay: The assay was performed as described below, using HEK293 cells transfected with rat TRPV1 (rTRPV1/HEK293). These cells had a geneticin selection marker and were grown in Dulbecco's Modified Eagle Medium (DMEM, Gibco BRL) supplemented with 10% fetal bovine serum, penicillin/streptomycin (50 units/mL), and 500 μg/mL geneticin 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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 551.54, ALogP 5.01, HBA 7, HBD 1, PSA 60.42, QED 0.46
Compound (SMILES): CC(C)N1CCN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)CC1
InChIKey: BYFVNPPBJXPELG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Functional Assay: The assay was performed as described below, using HEK293 cells transfected with rat TRPV1 (rTRPV1/HEK293). These cells had a geneticin selection marker and were grown in Dulbecco's Modified Eagle Medium (DMEM, Gibco BRL) supplemented with 10% fetal bovine serum, penicillin/streptomycin (50 units/mL), and 500 μg/mL geneticin 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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 579.59, ALogP 5.79, HBA 7, HBD 1, PSA 60.42, QED 0.38
Compound (SMILES): CC(C)CN1CCN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)CC1
InChIKey: IBGHJRNYLZKHRY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat TRPV1 expressed in HEK cells
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 593.62, ALogP 6.04, HBA 7, HBD 1, PSA 60.42, QED 0.35
Compound (SMILES): CCOP(=O)([O-])C(=O)NC1CCCCC1.[Li+]
InChIKey: UNVAKRAJEPVVLT-UHFFFAOYSA-M
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-9 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 235.22, ALogP 2.25, HBA 3, HBD 2, PSA 75.63, QED 0.73
Compound (SMILES): C[S+]([O-])(C[C@H](N)C(=O)O)=NP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZPBYYGXZHJOFIV-XPSMFXCBSA-N
Target: Asparagine synthetase [glutamine-hydrolyzing] (SINGLE PROTEIN), Homo sapiens
UniProt: P08243
Assay: Inhibition of human recombinant ASNS expressed in Sf9 cells assessed as overall inhibition constant for glutamine dependent production of inorganic pyrophosphate by spectrophotometry analysis
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 495.41, ALogP -2.35, HBA 13, HBD 6, PSA 264.58, QED 0.17
Compound (SMILES): O=C(NCCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1
InChIKey: NABHHUMHJIHHIX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 461.39, ALogP 3.78, HBA 4, HBD 3, PSA 71.6, QED 0.5
Compound (SMILES): O=C(NCC[C@@H](O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1
InChIKey: NABHHUMHJIHHIX-QGZVFWFLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to dopamine D3 receptor
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 461.39, ALogP 3.78, HBA 4, HBD 3, PSA 71.6, QED 0.5
Compound (SMILES): O=C(NCC[C@H](O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1
InChIKey: NABHHUMHJIHHIX-KRWDZBQOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from D1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 461.39, ALogP 3.78, HBA 4, HBD 3, PSA 71.6, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCNC(=O)c2cc3ccccc3[nH]2)CC1
InChIKey: HUNDNZUNCNQCRK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 422.53, ALogP 2.48, HBA 5, HBD 3, PSA 80.83, QED 0.52
Compound (SMILES): O=C(NCCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2cc(F)ccc2[nH]1
InChIKey: DISKLDRQYHVOPT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125]IABN from human D3 receptor expressed in HEK293 cells
Measurement: Ki = 1.61 nM (pChEMBL 8.789999961853027)
Descriptors: MW 479.38, ALogP 3.92, HBA 4, HBD 3, PSA 71.6, QED 0.48
Compound (SMILES): COc1ccc2[nH]c(C(=O)NCCC(O)CN3CCN(c4cccc(Cl)c4Cl)CC3)cc2c1
InChIKey: YRMKMEPMFOFXGH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cells
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 491.42, ALogP 3.79, HBA 5, HBD 3, PSA 80.83, QED 0.45
Compound (SMILES): O=C(NCCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2o1
InChIKey: DMQIMKFFQYYLKW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3 receptor expressed in HEK293 cells assessed as stimulation of mitogenesis
Measurement: EC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 462.38, ALogP 4.04, HBA 5, HBD 2, PSA 68.95, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCNC(=O)c2cc3ccccc3o2)CC1
InChIKey: JCJRRQWOAHHCRM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding Assay: Methods for performing in vitro dopamine receptor binding studies are described in Huang et al. J. Med. Chem. 44:1815-1826 (2001) and Luedtke et al. Synapse 38:438-439 (2000). These papers describe radioactively labeled dopamine receptor selective ligands binding with picomolar affinity and nonselectivity to D2 and D3 dopamine receptors expressed in Sf9 and HEK 293 cells. 125I-IABN binds with 7- to 10-fold lower affinity to human D4.4 dopamine receptors expressed in HEK 293 cells. Dissociation constants (Kd) calculated from kinetic experiments were found to be in agreement with equilibrium Kd values obtained from saturation binding studies. Saturation plots of the binding of 125I-IABN with rat caudate membrane preparations were monophasic and exhibited low nonspecific binding.
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 423.51, ALogP 2.74, HBA 6, HBD 2, PSA 78.18, QED 0.58
Compound (SMILES): O=C(NCCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2cc(I)ccc2o1
InChIKey: BWQVHTJTXLIHEO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3 receptor expressed in HEK293 cells assessed as stimulation of mitogenesis
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 588.27, ALogP 4.65, HBA 5, HBD 2, PSA 68.95, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCNC(=O)c2cc3cc(I)ccc3o2)CC1
InChIKey: WBKIGDGNXRRXNA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding Assay: Methods for performing in vitro dopamine receptor binding studies are described in Huang et al. J. Med. Chem. 44:1815-1826 (2001) and Luedtke et al. Synapse 38:438-439 (2000). These papers describe radioactively labeled dopamine receptor selective ligands binding with picomolar affinity and nonselectivity to D2 and D3 dopamine receptors expressed in Sf9 and HEK 293 cells. 125I-IABN binds with 7- to 10-fold lower affinity to human D4.4 dopamine receptors expressed in HEK 293 cells. Dissociation constants (Kd) calculated from kinetic experiments were found to be in agreement with equilibrium Kd values obtained from saturation binding studies. Saturation plots of the binding of 125I-IABN with rat caudate membrane preparations were monophasic and exhibited low nonspecific binding.
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 549.41, ALogP 3.35, HBA 6, HBD 2, PSA 78.18, QED 0.42
Compound (SMILES): O=C(NCC(O)CCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1
InChIKey: TVENMNGVXOQXLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor
Measurement: Ki = 58.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 461.39, ALogP 3.78, HBA 4, HBD 3, PSA 71.6, QED 0.5
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1
InChIKey: OKLQUANCQYMFOA-ONEGZZNKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 443.38, ALogP 4.58, HBA 3, HBD 2, PSA 51.37, QED 0.55
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)(C)C)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: WFRTYDJMZVPQJC-JBOYQHEBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human recombinant delta opioid receptor expressed in CHO cells coexpressing alphaqi5 assessed as inhibition of DPDPE-induced intracellular calcium mobilization
Measurement: EC50 = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 2243.63
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(C(F)(F)S(N)(=O)=O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: CGICPVYDWUKRBZ-CBZIJGRNSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase (unknown origin) at pH 8.8
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 383.46, ALogP 3.45, HBA 3, HBD 1, PSA 77.23, QED 0.85
Compound (SMILES): CN(C)CCC=C1c2ccccc2COc2ccccc21
InChIKey: ODQWQRRAPPTVAG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Compound was evaluated for inhibition of human CNR1 in an in vitro assay with cellular components measured by membrane filtration, radioligand displacement assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.38, ALogP 3.96, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CCCC1([C@@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)O)CCC1
InChIKey: PAYNQYXOKJDXAV-ZHIWTBQHSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity to prostanoid IP receptor (unknown origin)
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 394.55, ALogP 4.26, HBA 4, HBD 3, PSA 94.83, QED 0.32
Compound (SMILES): CN(C)[C@@H]1CCc2[nH]c3ccc(NC(=O)c4ccc(F)cc4)cc3c2C1
InChIKey: GKWHICIUSVVNGX-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A (unknown origin) assessed as inhibition constant
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 351.43, ALogP 3.98, HBA 2, HBD 2, PSA 48.13, QED 0.75
Compound (SMILES): [3H]C([3H])([3H])NCCC(Oc1ccccc1OC)c1ccccc1
InChIKey: ITJNARMNRKSWTA-RLXJOQACSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to human NET H296S mutant expressed in african green monkey COS1 cells
Measurement: Kd = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 271.36, ALogP 3.42, HBA 3, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): N[C@@H](CC(=O)Nc1ccc(Oc2cc(F)c(F)cc2Br)cc1)C(=O)O
InChIKey: BNYDDAAZMBUFRG-ZDUSSCGKSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibition of human EAAT2 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 415.19, ALogP 3.26, HBA 4, HBD 3, PSA 101.65, QED 0.63
Compound (SMILES): C[C@H](N/C(=N/C#N)Nc1cccc2ncccc12)c1ccccc1
InChIKey: PQYCRDPLPKGSME-AWEZNQCLSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity at mouse P2X7 receptor expressed in 1321N1 cells assessed as inhibition of agonist-induced calcium flux pretreated for 3 mins followed by BzATP addition after 3 mins measured every 1 sec for 60 secs and at 5 secs interval throughout testing by Flou-4-AM dye based FLIPR assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 315.38, ALogP 3.83, HBA 3, HBD 2, PSA 73.1, QED 0.44
Compound (SMILES): Clc1cccc(-n2nnnc2NCc2ccccc2Oc2ccccn2)c1Cl
InChIKey: GMVNBKZQJFRFAR-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human 1321N1 cells assessed as reduction in agonist-induced intracellular Ca2+ levels preincubated for 3 mins followed by agonist addition measured up to 2 mins by Fluo-4 dye-based FLIPR assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 413.27, ALogP 4.77, HBA 7, HBD 1, PSA 77.75, QED 0.49
Compound (SMILES): CC(C)(O)CC[C@H](C[C@H](O)[C@H](Cc1cccc(F)c1)NC(=O)c1cnc2ccccc2n1)C(N)=O
InChIKey: YEQJVHQCUDMXFG-FHZYATBESA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 482.56, ALogP 2.51, HBA 6, HBD 4, PSA 138.43, QED 0.33
Compound (SMILES): C[C@]12CCCC=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: MNOAOFLIFDRILH-QAGGRKNESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro competitive inhibitory activity was measured on Cytochrome P450 19A1 of human placental microsomes
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 272.43, ALogP 4.91, HBA 1, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): Cc1cc(-c2cccc(C3=Nc4cc(C)c(C(F)(F)F)cc4NC(=O)C3)c2)cc(C)n1
InChIKey: LYTVXCQQTLUEQR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at rat mGluR2 receptor expressed in CHO cells assessed as inhibition of GIRK current
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 423.44, ALogP 6.16, HBA 3, HBD 1, PSA 54.35, QED 0.54
Compound (SMILES): O=C1CC(c2cccc(-c3ccncc3)c2)=Nc2ccc(C(F)(F)F)cc2N1
InChIKey: JYTRCRINABXASK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at rat mGluR2 receptor expressed in CHO cells assessed as inhibition of GIRK current
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 381.36, ALogP 5.23, HBA 3, HBD 1, PSA 54.35, QED 0.66
Compound (SMILES): CCOc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccncc3)c1)=N2
InChIKey: QFBDRSIFOKYSDY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Antagonist activity at human mGluR2 receptor expressed in CHO cells assessed as inhibition of GIRK current
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 425.41, ALogP 5.63, HBA 4, HBD 1, PSA 63.58, QED 0.59
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1)NO
InChIKey: QIGGJMQSVPHSJB-YRNVUSSQSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Flag tagged human recombinant HDAC8 expressed in Sf21 cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 530.94, ALogP 6.52, HBA 7, HBD 3, PSA 109.51, QED 0.12
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)s1)NO
InChIKey: SUBNLERWESOYMX-YRNVUSSQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by flash plate based radioactive enzyme assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 547.01, ALogP 6.99, HBA 7, HBD 3, PSA 96.37, QED 0.11
Compound (SMILES): O=C(/C=C/c1cccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)c1)NO
InChIKey: HRIQVCCRXNQUAH-KPKJPENVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by flash plate based radioactive enzyme assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 540.98, ALogP 6.93, HBA 6, HBD 3, PSA 96.37, QED 0.11
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cc1)NO
InChIKey: QAQXTNHOYJTPGB-AWNIVKPZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by flash plate based radioactive enzyme assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 540.98, ALogP 6.93, HBA 6, HBD 3, PSA 96.37, QED 0.11
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: DWLVUAOJOFAURW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by flash plate based radioactive enzyme assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 580.02, ALogP 7.84, HBA 7, HBD 3, PSA 115.3, QED 0.16
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)s1
InChIKey: NVVASLWKXTZLJN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by flash plate based radioactive enzyme assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 596.09, ALogP 8.31, HBA 7, HBD 3, PSA 102.16, QED 0.15
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: IBUAKKIEDFKTKJ-RVDMUPIBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by flash plate based radioactive enzyme assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 606.06, ALogP 8.24, HBA 7, HBD 3, PSA 115.3, QED 0.11
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1cccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)c1
InChIKey: OZWPBBYNOKRDFB-LFIBNONCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by flash plate based radioactive enzyme assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 616.1, ALogP 8.65, HBA 6, HBD 3, PSA 102.16, QED 0.11
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cc1
InChIKey: NREXZVOJRVRMAI-LICLKQGHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by flash plate based radioactive enzyme assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 616.1, ALogP 8.65, HBA 6, HBD 3, PSA 102.16, QED 0.11
Compound (SMILES): Nc1ccccc1NC(=O)CCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cc1
InChIKey: WYZOMYWEQQWFAG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by flash plate based radioactive enzyme assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 618.11, ALogP 8.57, HBA 6, HBD 3, PSA 102.16, QED 0.13
Compound (SMILES): O=C(NO)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: ZMYUKKKHJVNBAM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by flash plate based radioactive enzyme assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 504.91, ALogP 6.12, HBA 7, HBD 3, PSA 109.51, QED 0.18
Compound (SMILES): O=C(NO)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)s1
InChIKey: DNZYOZKYEXTOPJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by flash plate based radioactive enzyme assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 520.97, ALogP 6.59, HBA 7, HBD 3, PSA 96.37, QED 0.17
Compound (SMILES): Nc1cccc(-c2csc(NC(=O)CCCCCC(=O)NO)n2)c1
InChIKey: MYNZGQDLFHVZAO-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using (FAM)-labeled acetylated peptide as substrate measured after 17 hrs by fluorescence assay
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 348.43, ALogP 2.79, HBA 6, HBD 4, PSA 117.34, QED 0.25
Compound (SMILES): C#C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc2c(N)ncnc21
InChIKey: NKRAIOQPSBRMOV-NRMKKVEVSA-N
Target: NS5 (SINGLE PROTEIN), Zika virus
UniProt: A0A143MHK7
Assay: Binding affinity to N-terminal His-tagged recombinant ZIKV ZG-01 RdRp (272 to 903 residues) expressed in Escherichia coli rosetta by surface plasmon resonance assay
Measurement: Kd = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 290.28, ALogP -1.37, HBA 8, HBD 4, PSA 126.65, QED 0.5
Compound (SMILES): CC(C)CN1CCN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)CC1
InChIKey: IBGHJRNYLZKHRY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in HEK cells
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 593.62, ALogP 6.04, HBA 7, HBD 1, PSA 60.42, QED 0.35
Compound (SMILES): C[S+]([O-])(C[C@H](N)C(=O)O)=NP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZPBYYGXZHJOFIV-XPSMFXCBSA-N
Target: Asparagine synthetase [glutamine-hydrolyzing] (SINGLE PROTEIN), Homo sapiens
UniProt: P08243
Assay: Inhibition of human recombinant ASNS expressed in Sf9 cells assessed as assessed as overall inhibition constant for ammonia dependent production of inorganic pyrophosphate by spectrophotometry analysis
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 495.41, ALogP -2.35, HBA 13, HBD 6, PSA 264.58, QED 0.17
Compound (SMILES): O=C(NCCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1
InChIKey: NABHHUMHJIHHIX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO-K1 cells assessed as inhibition of dopamine-induced recruitment of beta-arrestin-2 after 90 mins by beta-galactosidase assay
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 461.39, ALogP 3.78, HBA 4, HBD 3, PSA 71.6, QED 0.5
Compound (SMILES): O=C(NCC[C@@H](O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1
InChIKey: NABHHUMHJIHHIX-QGZVFWFLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed in human HEK293 cell membrane for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 461.39, ALogP 3.78, HBA 4, HBD 3, PSA 71.6, QED 0.5
Compound (SMILES): O=C(NCC[C@H](O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1
InChIKey: NABHHUMHJIHHIX-KRWDZBQOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed in human HEK293 cell membrane for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 461.39, ALogP 3.78, HBA 4, HBD 3, PSA 71.6, QED 0.5
Compound (SMILES): O=C(NCCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2cc(F)ccc2[nH]1
InChIKey: DISKLDRQYHVOPT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from D1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 479.38, ALogP 3.92, HBA 4, HBD 3, PSA 71.6, QED 0.48
Compound (SMILES): COc1ccc2[nH]c(C(=O)NCCC(O)CN3CCN(c4cccc(Cl)c4Cl)CC3)cc2c1
InChIKey: YRMKMEPMFOFXGH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 491.42, ALogP 3.79, HBA 5, HBD 3, PSA 80.83, QED 0.45
Compound (SMILES): O=C(NCCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2o1
InChIKey: DMQIMKFFQYYLKW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding Assay: Methods for performing in vitro dopamine receptor binding studies are described in Huang et al. J. Med. Chem. 44:1815-1826 (2001) and Luedtke et al. Synapse 38:438-439 (2000). These papers describe radioactively labeled dopamine receptor selective ligands binding with picomolar affinity and nonselectivity to D2 and D3 dopamine receptors expressed in Sf9 and HEK 293 cells. 125I-IABN binds with 7- to 10-fold lower affinity to human D4.4 dopamine receptors expressed in HEK 293 cells. Dissociation constants (Kd) calculated from kinetic experiments were found to be in agreement with equilibrium Kd values obtained from saturation binding studies. Saturation plots of the binding of 125I-IABN with rat caudate membrane preparations were monophasic and exhibited low nonspecific binding.
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 462.38, ALogP 4.04, HBA 5, HBD 2, PSA 68.95, QED 0.55
Compound (SMILES): O=C(NCCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2cc(I)ccc2o1
InChIKey: BWQVHTJTXLIHEO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding Assay: Methods for performing in vitro dopamine receptor binding studies are described in Huang et al. J. Med. Chem. 44:1815-1826 (2001) and Luedtke et al. Synapse 38:438-439 (2000). These papers describe radioactively labeled dopamine receptor selective ligands binding with picomolar affinity and nonselectivity to D2 and D3 dopamine receptors expressed in Sf9 and HEK 293 cells. 125I-IABN binds with 7- to 10-fold lower affinity to human D4.4 dopamine receptors expressed in HEK 293 cells. Dissociation constants (Kd) calculated from kinetic experiments were found to be in agreement with equilibrium Kd values obtained from saturation binding studies. Saturation plots of the binding of 125I-IABN with rat caudate membrane preparations were monophasic and exhibited low nonspecific binding.
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 588.27, ALogP 4.65, HBA 5, HBD 2, PSA 68.95, QED 0.39
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)(C)C)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: WFRTYDJMZVPQJC-JBOYQHEBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human recombinant kappa opioid receptor expressed in CHO cells coexpressing alphaqi5 assessed as inhibition of dynorphin A-induced intracellular calcium mobilization
Measurement: EC50 = 2.344 nM (pChEMBL 8.630000114440918)
Descriptors: MW 2243.63
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(C(F)(F)S(N)(=O)=O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: CGICPVYDWUKRBZ-CBZIJGRNSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase (unknown origin) at pH 7
Measurement: Ki = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 383.46, ALogP 3.45, HBA 3, HBD 1, PSA 77.23, QED 0.85
Compound (SMILES): CN(C)CCC=C1c2ccccc2COc2ccccc21
InChIKey: ODQWQRRAPPTVAG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 279.38, ALogP 3.96, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CCCC1([C@@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)O)CCC1
InChIKey: PAYNQYXOKJDXAV-ZHIWTBQHSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at EP2 receptor (unknown origin) by functional assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 394.55, ALogP 4.26, HBA 4, HBD 3, PSA 94.83, QED 0.32
Compound (SMILES): CN(C)[C@@H]1CCc2[nH]c3ccc(NC(=O)c4ccc(F)cc4)cc3c2C1
InChIKey: GKWHICIUSVVNGX-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to 5-HT1B (unknown origin) assessed as inhibition constant
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 351.43, ALogP 3.98, HBA 2, HBD 2, PSA 48.13, QED 0.75
Compound (SMILES): [3H]C([3H])([3H])NCCC(Oc1ccccc1OC)c1ccccc1
InChIKey: ITJNARMNRKSWTA-RLXJOQACSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to human NET T381K mutant expressed in african green monkey COS1 cells
Measurement: Kd = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 271.36, ALogP 3.42, HBA 3, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): N[C@@H](CC(=O)Nc1ccc(Oc2cc(F)c(F)cc2Br)cc1)C(=O)O
InChIKey: BNYDDAAZMBUFRG-ZDUSSCGKSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 415.19, ALogP 3.26, HBA 4, HBD 3, PSA 101.65, QED 0.63
Compound (SMILES): C[C@H](N/C(=N/C#N)Nc1cccc2ncccc12)c1ccccc1
InChIKey: PQYCRDPLPKGSME-AWEZNQCLSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced calcium-flux measured after 60 mins by FLIPR analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 315.38, ALogP 3.83, HBA 3, HBD 2, PSA 73.1, QED 0.44
Compound (SMILES): C[C@]12CCCC=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: MNOAOFLIFDRILH-QAGGRKNESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: The binding affinity was determined on Cytochrome P450 19A1 by analysis of Dixon plot
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 272.43, ALogP 4.91, HBA 1, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): Cc1cc(-c2cccc(C3=Nc4cc(C)c(C(F)(F)F)cc4NC(=O)C3)c2)cc(C)n1
InChIKey: LYTVXCQQTLUEQR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Antagonist activity at rat mGluR3 receptor expressed in CHO cells assessed as inhibition of GIRK current
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 423.44, ALogP 6.16, HBA 3, HBD 1, PSA 54.35, QED 0.54
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1)NO
InChIKey: QIGGJMQSVPHSJB-YRNVUSSQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by flash plate based radioactive enzyme assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 530.94, ALogP 6.52, HBA 7, HBD 3, PSA 109.51, QED 0.12
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)s1)NO
InChIKey: SUBNLERWESOYMX-YRNVUSSQSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 by flash plate based radioactive enzyme assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 547.01, ALogP 6.99, HBA 7, HBD 3, PSA 96.37, QED 0.11
Compound (SMILES): O=C(/C=C/c1cccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)c1)NO
InChIKey: HRIQVCCRXNQUAH-KPKJPENVSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 by flash plate based radioactive enzyme assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 540.98, ALogP 6.93, HBA 6, HBD 3, PSA 96.37, QED 0.11
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cc1)NO
InChIKey: QAQXTNHOYJTPGB-AWNIVKPZSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 by flash plate based radioactive enzyme assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 540.98, ALogP 6.93, HBA 6, HBD 3, PSA 96.37, QED 0.11
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: DWLVUAOJOFAURW-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 by flash plate based radioactive enzyme assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 580.02, ALogP 7.84, HBA 7, HBD 3, PSA 115.3, QED 0.16
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)s1
InChIKey: NVVASLWKXTZLJN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 by flash plate based radioactive enzyme assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 596.09, ALogP 8.31, HBA 7, HBD 3, PSA 102.16, QED 0.15
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: IBUAKKIEDFKTKJ-RVDMUPIBSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 by flash plate based radioactive enzyme assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 606.06, ALogP 8.24, HBA 7, HBD 3, PSA 115.3, QED 0.11
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1cccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)c1
InChIKey: OZWPBBYNOKRDFB-LFIBNONCSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 by flash plate based radioactive enzyme assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 616.1, ALogP 8.65, HBA 6, HBD 3, PSA 102.16, QED 0.11
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cc1
InChIKey: NREXZVOJRVRMAI-LICLKQGHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 by flash plate based radioactive enzyme assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 616.1, ALogP 8.65, HBA 6, HBD 3, PSA 102.16, QED 0.11
Compound (SMILES): Nc1ccccc1NC(=O)CCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cc1
InChIKey: WYZOMYWEQQWFAG-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 by flash plate based radioactive enzyme assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 618.11, ALogP 8.57, HBA 6, HBD 3, PSA 102.16, QED 0.13
Compound (SMILES): O=C(NO)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: ZMYUKKKHJVNBAM-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 by flash plate based radioactive enzyme assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 504.91, ALogP 6.12, HBA 7, HBD 3, PSA 109.51, QED 0.18
Compound (SMILES): O=C(NO)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)s1
InChIKey: DNZYOZKYEXTOPJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 by flash plate based radioactive enzyme assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 520.97, ALogP 6.59, HBA 7, HBD 3, PSA 96.37, QED 0.17
Compound (SMILES): Nc1cccc(-c2csc(NC(=O)CCCCCC(=O)NO)n2)c1
InChIKey: MYNZGQDLFHVZAO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using (FAM)-labeled acetylated peptide as substrate measured after 17 hrs by fluorescence assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 348.43, ALogP 2.79, HBA 6, HBD 4, PSA 117.34, QED 0.25
Compound (SMILES): O=C(NCCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1
InChIKey: NABHHUMHJIHHIX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human dopamine D4 receptor expressed in human HEK293 cell membrane for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 461.39, ALogP 3.78, HBA 4, HBD 3, PSA 71.6, QED 0.5
Compound (SMILES): O=C(NCC[C@@H](O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1
InChIKey: NABHHUMHJIHHIX-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor expressed in human HEK293 cell membrane for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 461.39, ALogP 3.78, HBA 4, HBD 3, PSA 71.6, QED 0.5
Compound (SMILES): O=C(NCC[C@H](O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1
InChIKey: NABHHUMHJIHHIX-KRWDZBQOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor expressed in human HEK293 cell membrane for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 461.39, ALogP 3.78, HBA 4, HBD 3, PSA 71.6, QED 0.5
Compound (SMILES): COc1ccc2[nH]c(C(=O)NCCC(O)CN3CCN(c4cccc(Cl)c4Cl)CC3)cc2c1
InChIKey: YRMKMEPMFOFXGH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human dopamine D4 receptor expressed in HEK293 cells
Measurement: Ki = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 491.42, ALogP 3.79, HBA 5, HBD 3, PSA 80.83, QED 0.45
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)(C)C)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: WFRTYDJMZVPQJC-JBOYQHEBSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at human recombinant NOP receptor expressed in CHO cells coexpressing alphaqi5 assessed as inhibition of N/OFQ-induced intracellular calcium mobilization
Measurement: EC50 = 0.2818 nM (pChEMBL 9.550000190734863)
Descriptors: MW 2243.63
Compound (SMILES): CN(C)CCC=C1c2ccccc2COc2ccccc21
InChIKey: ODQWQRRAPPTVAG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human HTR6 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 217.9 nM (pChEMBL 6.659999847412109)
Descriptors: MW 279.38, ALogP 3.96, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CCCC1([C@@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)O)CCC1
InChIKey: PAYNQYXOKJDXAV-ZHIWTBQHSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at prostanoid IP receptor (unknown origin) by functional assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 394.55, ALogP 4.26, HBA 4, HBD 3, PSA 94.83, QED 0.32
Compound (SMILES): CN(C)[C@@H]1CCc2[nH]c3ccc(NC(=O)c4ccc(F)cc4)cc3c2C1
InChIKey: GKWHICIUSVVNGX-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5-HT1D (unknown origin) assessed as inhibition constant
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 351.43, ALogP 3.98, HBA 2, HBD 2, PSA 48.13, QED 0.75
Compound (SMILES): N[C@@H](CC(=O)Nc1ccc(Oc2cc(F)c(F)cc2Br)cc1)C(=O)O
InChIKey: BNYDDAAZMBUFRG-ZDUSSCGKSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibition of human EAAT3 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 415.19, ALogP 3.26, HBA 4, HBD 3, PSA 101.65, QED 0.63
Compound (SMILES): C[C@H](N/C(=N/C#N)Nc1cccc2ncccc12)c1ccccc1
InChIKey: PQYCRDPLPKGSME-AWEZNQCLSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced calcium-flux measured after 60 mins by FLIPR analysis
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 315.38, ALogP 3.83, HBA 3, HBD 2, PSA 73.1, QED 0.44