lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1
InChIKey: NDAZATDQFDPQBD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 nucleotide binding domain
Measurement: Kd = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 465.55, ALogP 4.13, HBA 7, HBD 3, PSA 108.06, QED 0.48
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN(CC)CC)cc1
InChIKey: KVALWNOGXNZJNM-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P02829
Assay: Malachite Green ATPase Assay: 1. Dilute test compounds to 500 uM in AR water (DMSO concentration will be 2.5%). Transfer 2.5 ul of these compounds directly from the daughter plate to the assay plate, giving a final assay concentration of 100 uM. To obtain 12 point IC50 values, perform serial dilutions 1:2 to produce a range of assay concentrations from 100 uM to 97.6 nM (2.5% DMSO), and transfer 2.5 uM of each concentration into the assay plate. Column 1 in the assay plate contains no compound, as a negative control. An additional row with no compound is also used as a background.2. Prepare ATP by diluting 100 mM stock to 925 uM with assay buffer, and aliquot 5 ul of diluted ATP to each well including controls (final assay concentration 370 uM).3. Add 5 ul of buffer to background row.4. Dilute enzyme preparation to 1.05 uM with assay buffer, and aliquot 5 uM into each compound well and to the negative control column.5. Collect the reagents to the bottom of the well, cover plate with plate seal and incubate overnight at 37deg C.6. First thing in the morning prepare the Malachite Green Reagent. Add 2 parts of Malachite Green Solution, 1 part of Polyvinyl Alcohol Solution, 1 part of Ammonium Molybdate Solution, and 2 parts of AR water. 7. Invert to mix, and leave for approximately 1 hour until the colour turns from brown to golden yellow.8. Add 40 uM of Malachite Green Reagent to each well, allow 5 mins for colour to develop.9. Add 5 ul of Sodium Citrate Reagent to each well (see comment 2)10. Re-cover with plate seal and shake on plate shaker for at least 15 mins.11. Measure Absorbance at 620 nM using a suitable plate reader (e.g. Victor, Perkin Elmer Life Sciences, Milton Keynes, UK). Under these conditions, the control absorbance is 0.9 to 1.4, and the background is 0.2-0.35 giving a signal to noise ratio of 12. The Z factor calculated from data obtained using these conditions is between 0.6
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 451.57, ALogP 5.13, HBA 6, HBD 3, PSA 98.83, QED 0.42
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCCCC2)cc1
InChIKey: FQKHRMZPORXQSR-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P02829
Assay: Malachite Green ATPase Assay: 1. Dilute test compounds to 500 uM in AR water (DMSO concentration will be 2.5%). Transfer 2.5 ul of these compounds directly from the daughter plate to the assay plate, giving a final assay concentration of 100 uM. To obtain 12 point IC50 values, perform serial dilutions 1:2 to produce a range of assay concentrations from 100 uM to 97.6 nM (2.5% DMSO), and transfer 2.5 uM of each concentration into the assay plate. Column 1 in the assay plate contains no compound, as a negative control. An additional row with no compound is also used as a background.2. Prepare ATP by diluting 100 mM stock to 925 uM with assay buffer, and aliquot 5 ul of diluted ATP to each well including controls (final assay concentration 370 uM).3. Add 5 ul of buffer to background row.4. Dilute enzyme preparation to 1.05 uM with assay buffer, and aliquot 5 uM into each compound well and to the negative control column.5. Collect the reagents to the bottom of the well, cover plate with plate seal and incubate overnight at 37deg C.6. First thing in the morning prepare the Malachite Green Reagent. Add 2 parts of Malachite Green Solution, 1 part of Polyvinyl Alcohol Solution, 1 part of Ammonium Molybdate Solution, and 2 parts of AR water. 7. Invert to mix, and leave for approximately 1 hour until the colour turns from brown to golden yellow.8. Add 40 uM of Malachite Green Reagent to each well, allow 5 mins for colour to develop.9. Add 5 ul of Sodium Citrate Reagent to each well (see comment 2)10. Re-cover with plate seal and shake on plate shaker for at least 15 mins.11. Measure Absorbance at 620 nM using a suitable plate reader (e.g. Victor, Perkin Elmer Life Sciences, Milton Keynes, UK). Under these conditions, the control absorbance is 0.9 to 1.4, and the background is 0.2-0.35 giving a signal to noise ratio of 12. The Z factor calculated from data obtained using these conditions is between 0.6
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 463.58, ALogP 5.28, HBA 6, HBD 3, PSA 98.83, QED 0.44
Compound (SMILES): NCC1(c2ccccc2)CCCCC1
InChIKey: ULRBJKIRTCBMRW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Functional Uptake Assay (hDAT): Inhibition of human dopamine reuptake transporter was assayed using the recombinant human dopamine transporter expressed in either CHO-K1 or HEK293 cells using a published method (Pristupa, Z. B. et al., Mol. Pharmacol. 45: 125-135, 1994). Either CHO-K1 or HEK293 cells expressing human recombinant dopamine transporter were plated before the assay. Test compound and/or vehicle was preincubated with cells in modified HEPES buffer pH 7.1 or pH 7.4 for 20 minutes at 18 to 25° C. and 50 nM [3H]dopamine was then added for an additional timed incubation period (10 to 30 minutes). After washing the cells to remove [3H]dopamine not internalized, the cells were lysed, and the amount of tritium in the lysate was measured using a liquid scintillation counter to determine [3H]dopamine uptake. Non-specific binding of tritium was measured in a control reaction containing 10 uM nomifensine, and was subtracted from the counts for assays to correct for non-specific binding of tritium. Reduction of [3H]dopamine uptake by 50 percent or more (50%) relative to an uninhibited control reaction indicates significant inhibitory activity. Compounds were screened at 10, 1, 0.1, 0.01 and 0.001 uM. The reference compound for the assay was nomifensine, for which the IC50 value of 11 nM was obtained in a typical experiment.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 189.3, ALogP 2.85, HBA 1, HBD 1, PSA 26.02, QED 0.76
Compound (SMILES): CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1
InChIKey: JXPCDMPJCKNLBY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Recombinant Hsp90 [His-Tev-huHsp90-alpha (9-236)] was immobilized on a Biacore CM5 chip at 25 degrees C and a flow rate of 30 uL/min using amine coupling at pH 4.50 according to Biacore standard protocol. Hsp90 was applied at a concentration of 20 ug/mL with 50uM 17-DMAG.Data sets were processed and analyzed using the software Biacore 4000 Evaluation. Solvent corrected and double-referenced association and dissociation phase data were fitted to a simple 1:1 interaction model with mass transport limitations
Measurement: Kd = 3.46 nM (pChEMBL 8.460000038146973)
Descriptors: MW 388.81, ALogP 3.83, HBA 6, HBD 3, PSA 104.82, QED 0.61
Compound (SMILES): Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc([N+](=O)[O-])cc1
InChIKey: IXCJWBJTGZAHRW-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: The inhibitory concentration of compound was evaluated on Lactobacillus casei Thymidylate synthase
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 317.33, ALogP 2.2, HBA 6, HBD 3, PSA 130.7, QED 0.5
Compound (SMILES): Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(Cl)c(Cl)c1
InChIKey: WWENIERBTIAOJG-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: The inhibitory concentration of compound was evaluated on Lactobacillus casei Thymidylate synthase
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 341.22, ALogP 3.6, HBA 4, HBD 3, PSA 87.56, QED 0.66
Compound (SMILES): CCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NOC)ccc3C)c2c1C
InChIKey: ZZTMFGIGOADCFX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 382.42, ALogP 2.13, HBA 7, HBD 3, PSA 109.65, QED 0.56
Compound (SMILES): O=C1c2ccccc2C2=NNC3=CC=CC1C32
InChIKey: USOOZXUJZKQXCC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 86.78 nM (pChEMBL 7.059999942779541)
Descriptors: MW 222.25, ALogP 1.88, HBA 3, HBD 1, PSA 41.46, QED 0.73
Compound (SMILES): CN(C)CCNC(=O)c1ccc(-c2n[nH]c3cc(Nc4ccccc4Cl)ccc23)cc1
InChIKey: WPHLFVIDUSHWHQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibitory concentration against c-Jun N-terminal kinase 1
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 433.94, ALogP 4.92, HBA 4, HBD 3, PSA 73.05, QED 0.39
Compound (SMILES): COc1ccccc1Nc1ccc2c(-c3ccccc3)n[nH]c2c1
InChIKey: ZOKHEOBWAYOYGR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibitory concentration against c-Jun N-terminal kinase 1
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 315.38, ALogP 4.98, HBA 3, HBD 2, PSA 49.94, QED 0.56
Compound (SMILES): CNc1nccc(C(C#N)c2nc3ccccc3s2)n1
InChIKey: ODCLSTIOISSVGF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant pre-activated GST-tagged JNK2 (unknown origin) using biotinylated GST-tagged c-Jun as substrate after 120 mins in presence of 33gamma-ATP by beta scintillation counting method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 281.34, ALogP 2.78, HBA 6, HBD 1, PSA 74.49, QED 0.8
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C\c2ccncc2)SC1=S
InChIKey: UBLZDBJNBXCPKR-VQHVLOKHSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 294.36, ALogP 1.76, HBA 5, HBD 1, PSA 70.5, QED 0.67
Compound (SMILES): O=C(O)CCCN1C(=O)/C(=C\c2ccco2)SC1=S
InChIKey: GVNQGVLYSOUCNH-VQHVLOKHSA-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 297.36, ALogP 2.35, HBA 5, HBD 1, PSA 70.75, QED 0.66
Compound (SMILES): O=C(O)CCCCCN1C(=O)/C(=C\c2cccs2)SC1=S
InChIKey: VKTKWSLDTYYBER-PKNBQFBNSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Activity at FFAR1 R183A mutant expressed in HEK-EM293 cells assessed as calcium influx by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.48, ALogP 3.59, HBA 5, HBD 1, PSA 57.61, QED 0.47
Compound (SMILES): O=C(O)c1ccc(NCc2ccc3c(c2)OCO3)cc1
InChIKey: DXMXVBCFPHMKGZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 271.27, ALogP 2.73, HBA 4, HBD 2, PSA 67.79, QED 0.89
Compound (SMILES): O=C(Nc1ccc(OCc2ccccc2)cc1)c1cccc([N+](=O)[O-])c1
InChIKey: KLWLOSCIRMBHNS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 348.36, ALogP 4.43, HBA 4, HBD 1, PSA 81.47, QED 0.53
Compound (SMILES): O=C(O)CSc1nnc(SCc2cccc3ccccc23)s1
InChIKey: QLINTXGYEJMNBU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 348.47, ALogP 4.16, HBA 6, HBD 1, PSA 63.08, QED 0.67
Compound (SMILES): COC(=O)CSc1nnc(SCc2ccccc2)s1
InChIKey: CBFISGCLKMAGPK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 312.44, ALogP 3.1, HBA 7, HBD 0, PSA 52.08, QED 0.6
Compound (SMILES): O=C(NNC(=O)c1cccc(O)c1O)c1ccccc1O
InChIKey: DNCBPZLOUZEIIO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity in presence of manganese
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 288.26, ALogP 0.88, HBA 5, HBD 5, PSA 118.89, QED 0.41
Compound (SMILES): O=C(NNC(=O)c1cccc(O)c1O)c1cccc(O)c1O
InChIKey: RZFLGCAAZSRRRU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 304.26, ALogP 0.58, HBA 6, HBD 6, PSA 139.12, QED 0.35
Compound (SMILES): COc1cccc(C(=O)NNC(=O)c2cccc(O)c2O)c1O
InChIKey: FWIVOWZHCISZFX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity in presence of manganese
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 318.29, ALogP 0.89, HBA 6, HBD 5, PSA 128.12, QED 0.42
Compound (SMILES): O=C(NNC(=O)c1cccc(O)c1O)c1cc2ccccc2cc1O
InChIKey: ADWUFBIEWCTMOK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity in presence of manganese
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.32, ALogP 2.03, HBA 5, HBD 5, PSA 118.89, QED 0.36
Compound (SMILES): O=C(NCCNC(=O)c1cccc(O)c1O)c1cccc(O)c1O
InChIKey: VPPFDDYSWNACAE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase-mediated 3'-processing activity in presence of magnesium
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 332.31, ALogP 0.67, HBA 6, HBD 6, PSA 139.12, QED 0.35
Compound (SMILES): O=C(NCCCNC(=O)c1cccc(O)c1O)c1cccc(O)c1O
InChIKey: VIKJLUHSZSBRPD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase-mediated 3'-processing activity in presence of magnesium
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 346.34, ALogP 1.06, HBA 6, HBD 6, PSA 139.12, QED 0.34
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1cccc(O)c1O
InChIKey: LCKHAWSKODCNGK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 261.25, ALogP 2.17, HBA 3, HBD 3, PSA 69.56, QED 0.74
Compound (SMILES): O=C(N/N=C/c1cccc(O)c1O)c1cccc(O)c1O
InChIKey: DGYHETKHKFVUFI-VIZOYTHASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity in presence of manganese
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 288.26, ALogP 1.27, HBA 6, HBD 5, PSA 122.38, QED 0.33
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2cccc(O)c2O)c1OC
InChIKey: FLPVERSDPHATIC-RQZCQDPDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 316.31, ALogP 1.88, HBA 6, HBD 3, PSA 100.38, QED 0.44
Compound (SMILES): COc1cccc(C(=O)NNC(=O)c2cccc(OC)c2O)c1O
InChIKey: WBVZNCAILHWSFH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity in presence of manganese
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 332.31, ALogP 1.19, HBA 6, HBD 4, PSA 117.12, QED 0.62
Compound (SMILES): COc1cccc(C(=O)NNC(=O)c2cc3ccccc3cc2O)c1O
InChIKey: LJKODLIXTOFTIJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity in presence of manganese
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 352.35, ALogP 2.33, HBA 5, HBD 4, PSA 107.89, QED 0.54
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1NS(=O)(=O)c1ccc(F)cc1
InChIKey: PEDYTAQBRXWEQR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase-mediated 3'-processing activity in presence of magnesium
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 338.32, ALogP 1.09, HBA 5, HBD 3, PSA 106.94, QED 0.73
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1N(S(=O)(=O)c1ccc(O)c(O)c1)S(=O)(=O)c1ccc(O)c(O)c1
InChIKey: NCZIEROAUVTTAD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase-mediated 3'-processing activity in presence of magnesium
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 524.49, ALogP 0.87, HBA 11, HBD 6, PSA 213.21, QED 0.26
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1N1Cc2ccc(O)c(O)c2S1(=O)=O
InChIKey: ZODNIRGWOHHXIC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase-mediated 3'-processing activity in presence of magnesium
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 364.34, ALogP 0.58, HBA 7, HBD 4, PSA 138.61, QED 0.54
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1N1C(=O)c2cccc(O)c2C1=O
InChIKey: HJZYFKBXPSLSMF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase-mediated 3'-processing activity in presence of magnesium
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 326.26, ALogP 0.97, HBA 6, HBD 3, PSA 118.38, QED 0.53
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1N1C(=O)c2ccc(O)c(O)c2C1=O
InChIKey: CDLUVWVJRIVOIQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase-mediated 3'-processing activity in presence of magnesium
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 342.26, ALogP 0.68, HBA 7, HBD 4, PSA 138.61, QED 0.44
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1N1C(=O)c2cc(O)c(O)cc2C1=O
InChIKey: UHNBPWWIHMRHBY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase-mediated 3'-processing activity in presence of magnesium
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 342.26, ALogP 0.68, HBA 7, HBD 4, PSA 138.61, QED 0.44
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1/N=C/c1cccc(O)c1O
InChIKey: ACTBHPADDNBZKH-OMCISZLKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase-mediated 3'-processing activity in presence of magnesium
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 300.27, ALogP 1.5, HBA 6, HBD 4, PSA 113.59, QED 0.5
Compound (SMILES): Oc1cc(O)c(-c2noc3ccc(NCCN4CCOCC4)cc23)cc1Cl
InChIKey: JLIRVZVVCCIAKG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 389.84, ALogP 3.3, HBA 7, HBD 3, PSA 90.99, QED 0.62
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1ccccc1
InChIKey: OLROXRGZCWDGPG-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Andes orthohantavirus
UniProt: Q9E005
Assay: Inhibition of N-terminal His-tagged ANDV cap-ENDO expressed in Escherichia coli BL21 Gold (DE3) using 6-FAM/BHQ-1-labeled 12mer poly(A) ssRNA as substrate preincubated for 15 mins followed by substrate addition measured for 20 mins by FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 255.27, ALogP 2.25, HBA 3, HBD 2, PSA 60.77, QED 0.81
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1cccc2ccccc12
InChIKey: GVNRPHJSVCMRED-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Andes orthohantavirus
UniProt: Q9E005
Assay: Inhibition of N-terminal His-tagged ANDV cap-ENDO expressed in Escherichia coli BL21 Gold (DE3) using 6-FAM/BHQ-1-labeled 12mer poly(A) ssRNA as substrate preincubated for 15 mins followed by substrate addition measured for 20 mins by FRET assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 305.33, ALogP 3.41, HBA 3, HBD 2, PSA 60.77, QED 0.71
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1ccc(F)cc1
InChIKey: XLAPRLGXHRZBNV-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Andes orthohantavirus
UniProt: Q9E005
Assay: Inhibition of N-terminal His-tagged ANDV cap-ENDO expressed in Escherichia coli BL21 Gold (DE3) using 6-FAM/BHQ-1-labeled 12mer poly(A) ssRNA as substrate preincubated for 15 mins followed by substrate addition measured for 20 mins by FRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 273.26, ALogP 2.39, HBA 3, HBD 2, PSA 60.77, QED 0.83
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1ccc(F)c(Cl)c1
InChIKey: HBQNDWWKBFCHMH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Andes orthohantavirus
UniProt: Q9E005
Assay: Inhibition of N-terminal His-tagged ANDV cap-ENDO expressed in Escherichia coli BL21 Gold (DE3) using 6-FAM/BHQ-1-labeled 12mer poly(A) ssRNA as substrate preincubated for 15 mins followed by substrate addition measured for 20 mins by FRET assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 307.71, ALogP 3.05, HBA 3, HBD 2, PSA 60.77, QED 0.84
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1cccc(CBr)c1
InChIKey: ZPFIDFLFYXMNSL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase-mediated 3'-processing activity in presence of magnesium
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 348.2, ALogP 3.15, HBA 3, HBD 2, PSA 60.77, QED 0.66
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](CO)NC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: ZNOKJHWJKULOGM-ZWKOTPCHSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 477.54, ALogP -1.46, HBA 7, HBD 7, PSA 194.7, QED 0.14
Compound (SMILES): Cc1onc(-c2ccccc2)c1-c1ccc(S(=O)(=O)NO)cc1.O
InChIKey: YHDSJYBBYJMCFY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 = 96200 nM (pChEMBL 4.019999980926514)
Descriptors: MW 330.37, ALogP 2.98, HBA 5, HBD 2, PSA 92.43, QED 0.72
Compound (SMILES): CN(C)CC(=O)Nc1cc(-n2cccn2)nc(-c2ccco2)n1
InChIKey: BXANNUDVSKOUNE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 312.33, ALogP 1.42, HBA 7, HBD 1, PSA 89.08, QED 0.77
Compound (SMILES): O=C(CN1CCOCC1)Nc1cc(-n2cccn2)nc(-c2ccco2)n1
InChIKey: LGUMAGBOHGGARE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 354.37, ALogP 1.19, HBA 8, HBD 1, PSA 98.31, QED 0.73
Compound (SMILES): C=CCNC(=O)[C@H]1NC(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2)SC1(C)C
InChIKey: LIIMBCAKHOJZCD-NAYCILJOSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 497.62, ALogP 1.78, HBA 7, HBD 5, PSA 127.76, QED 0.32
Compound (SMILES): Fc1ccc(C(OCCN2CCN(CC#Cc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: AXYKKFLUETUOBF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [125I]RTI55 from SERT in rat brain synaptosomes
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 446.54, ALogP 4.74, HBA 3, HBD 0, PSA 15.71, QED 0.49
Compound (SMILES): Fc1ccc(C(OCCN2CCN(CC34CC5CC(CC(C5)C3)C4)CC2)c2ccc(F)cc2)cc1
InChIKey: OHRKBQFWESEFTG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [125I]RTI55 from SERT in rat brain synaptosomes
Measurement: Ki = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 480.64, ALogP 5.9, HBA 3, HBD 0, PSA 15.71, QED 0.47
Compound (SMILES): O[C@H]1c2ccccc2CC[C@@H]1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: JLRAWBWOQSHDSR-VAVYLYDRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [125I]RTI55 from SERT in rat brain synaptosomes
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 492.61, ALogP 4.98, HBA 4, HBD 1, PSA 35.94, QED 0.48
Compound (SMILES): C=CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: JXVNXJMNUWSGLA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [125I]RTI55 from SERT in rat brain synaptosomes
Measurement: Ki = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 372.46, ALogP 3.87, HBA 3, HBD 0, PSA 15.71, QED 0.65
Compound (SMILES): CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: GTSWPJFVERWRDC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [125I]RTI55 from SERT in rat brain synaptosomes
Measurement: Ki = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 360.45, ALogP 3.71, HBA 3, HBD 0, PSA 15.71, QED 0.75
Compound (SMILES): CCCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: GXWCBMVAILMLDT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [125I]RTI55 from SERT in rat brain synaptosomes
Measurement: Ki = 888 nM (pChEMBL 6.050000190734863)
Descriptors: MW 374.48, ALogP 4.1, HBA 3, HBD 0, PSA 15.71, QED 0.69
Compound (SMILES): Fc1ccc(C(OCCC2CCN(C[C@H]3Cc4ccccc4CN3)CC2)c2ccc(F)cc2)cc1
InChIKey: IYYIIKZKWTVDLI-GDLZYMKVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [125I]RTI55 from SERT in rat brain synaptosomes
Measurement: Ki = 15.19 nM (pChEMBL 7.820000171661377)
Descriptors: MW 476.61, ALogP 5.89, HBA 3, HBD 1, PSA 24.5, QED 0.44
Compound (SMILES): Fc1ccc(C(OCCC2CCN(C[C@@H]3Cc4ccccc4CN3)CC2)c2ccc(F)cc2)cc1
InChIKey: IYYIIKZKWTVDLI-LJAQVGFWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [125I]RTI55 from SERT in rat brain synaptosomes
Measurement: Ki = 48.13 nM (pChEMBL 7.320000171661377)
Descriptors: MW 476.61, ALogP 5.89, HBA 3, HBD 1, PSA 24.5, QED 0.44
Compound (SMILES): Fc1ccc(C(OCCC2CCN(C[C@@H]3C[C@H]3c3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: OKMFPHWGPZHZKX-WNJJXGMVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [125I]RTI55 from SERT in rat brain synaptosomes
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 461.6, ALogP 6.98, HBA 2, HBD 0, PSA 12.47, QED 0.34
Compound (SMILES): Fc1ccc(C(OCCC2CCN(C[C@H]3C[C@@H]3c3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: OKMFPHWGPZHZKX-GGXMVOPNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [125I]RTI55 from SERT in rat brain synaptosomes
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 461.6, ALogP 6.98, HBA 2, HBD 0, PSA 12.47, QED 0.34
Compound (SMILES): CC[C@H](C)N([11CH3])C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
InChIKey: RAVIZVQZGXBOQO-MGICXFKJSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity to PBR in Sprague-Dawley rat mitochondrial tissue
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 352.87, ALogP 5.43, HBA 2, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): COc1ccc(O[11CH3])c(CN(C(C)=O)c2cc(F)ccc2Oc2ccccc2)c1
InChIKey: DCRZYADKQRHHSF-KTXUZGJCSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity to PBR in Sprague-Dawley rat mitochondrial tissue
Measurement: Ki = 0.0726 nM (pChEMBL 10.140000343322754)
Descriptors: MW 395.43, ALogP 5.19, HBA 4, HBD 0, PSA 48, QED 0.55
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: XUARCIYIVXVTAE-ZAPOICBTSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of TDP1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using 5'-FAM-AGGATCTAAAAGACTT-BHQ-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.73, ALogP 7, HBA 2, HBD 2, PSA 40.46, QED 0.43
Compound (SMILES): CC(=O)N(Cc1ccccc1C(=O)O[11CH3])c1ccccc1Oc1ccccc1
InChIKey: GZMKOLSSUBETKL-JVVVGQRLSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity to PBR in Sprague-Dawley rat mitochondrial tissue
Measurement: Ki = 0.0978 nM (pChEMBL 10.010000228881836)
Descriptors: MW 375.42, ALogP 4.82, HBA 4, HBD 0, PSA 55.84, QED 0.58
Compound (SMILES): CC(=O)N(Cc1ccccc1O[11CH3])c1cnccc1Oc1ccccc1
InChIKey: DHZBNHMEIOBPAE-JVVVGQRLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 348.4, ALogP 4.44, HBA 4, HBD 0, PSA 51.66, QED 0.66
Compound (SMILES): CC1(C)CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: PSZDOEIIIJFCFE-OSQDELBUSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of reductase activity of N-terminal 6His-tagged human recombinant AKR1B1 expressed in Escherichia coli BL21(DE3) assessed as assessed as pyridine-3-aldehyde reduction
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 442.73, ALogP 7.14, HBA 2, HBD 2, PSA 40.46, QED 0.42
Compound (SMILES): CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIKey: HCXVJBMSMIARIN-PHZDYDNGSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of DNA polymerase beta lyase activity by deoxyribose phosphate excision assay
Measurement: IC50 = 43400 nM (pChEMBL 4.360000133514404)
Descriptors: MW 412.7, ALogP 7.8, HBA 1, HBD 1, PSA 20.23, QED 0.46
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: ZMRRRONVXWEVSB-ODNAPOIPSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 801.02, ALogP 0, HBA 9, HBD 7, PSA 224.01, QED 0.18
Compound (SMILES): CC(C)c1ncc(COCCCCCc2nnn[nH]2)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: XGJQUQRCKVTXHM-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 520.48, ALogP 4.75, HBA 7, HBD 2, PSA 101.74, QED 0.28
Compound (SMILES): CC(C)C1N=C/C(=N/O)N1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: XQRRHYCIFSFLCU-KSEXSDGBSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 383.29, ALogP 3.66, HBA 4, HBD 2, PSA 68.42, QED 0.48
Compound (SMILES): CCO/N=C1/C=NC(C(C)C)N1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: DRMSXQKPQVSJJN-MXAYSNPKSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 411.35, ALogP 4.22, HBA 4, HBD 1, PSA 57.42, QED 0.58
Compound (SMILES): CC(C)C1N=C/C(=N/Oc2ccccc2)N1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: UFQALWQRZLWULO-RHANQZHGSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 459.39, ALogP 5.26, HBA 4, HBD 1, PSA 57.42, QED 0.49
Compound (SMILES): CC(C)C1N=C/C(=N/OC(C)(C)C)N1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: DGULFQXBQJGUOH-VYYCAZPPSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 439.4, ALogP 5, HBA 4, HBD 1, PSA 57.42, QED 0.53
Compound (SMILES): O=C(NCC(c1ccccc1)n1ccnc1)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: FHHNSSGZEIVGMS-UHFFFAOYSA-N
Target: 25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15528
Assay: Inhibition of CYP27B1 in human keratinocytes
Measurement: IC50 = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 401.9, ALogP 5.22, HBA 3, HBD 1, PSA 46.92, QED 0.48
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)CC[S+](=N)([O-])c4ccccc4)=CCC23)C[C@@H](O)C[C@@H]1O
InChIKey: XGWIJXBCLPFYFF-RKGHGREQSA-N
Target: 25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15528
Assay: Inhibition of CYP27B1
Measurement: IC50 = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 481.7, ALogP 6.18, HBA 4, HBD 3, PSA 87.37, QED 0.33
Compound (SMILES): CC(C)CO/N=C1\CN=C(C(C)C)N1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: ZSECAVUETXTYTJ-JFLMPSFJSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 439.4, ALogP 4.86, HBA 4, HBD 1, PSA 57.42, QED 0.51
Compound (SMILES): CCCCC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: SNHRLVCMMWUAJD-SUYDQAKGSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.59, ALogP 3.64, HBA 6, HBD 2, PSA 100.9, QED 0.57
Compound (SMILES): CCCCC1(CC)C(=O)NC(=O)NC1=O
InChIKey: STDBAQMTJLUMFW-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 212.25, ALogP 0.94, HBA 3, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): CC#Cc1ccc2c(ccc3ccccc32)c1
InChIKey: HLIAEOKZFZFZNK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04799
Assay: Mechanism based inhibition of rat cytochrome P450 CYP1A2
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 216.28, ALogP 4.36, HBA 0, HBD 0, PSA 0, QED 0.39
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cnccn1
InChIKey: RURVWNUUUXCYRB-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 = 43300 nM (pChEMBL 4.360000133514404)
Descriptors: MW 257.34, ALogP 2.18, HBA 3, HBD 1, PSA 54.88, QED 0.88
Compound (SMILES): CC1(C)CC(=O)c2cc(C#N)c(SCc3ccccc3)nc2C1
InChIKey: WCUNNKNYJUBPJN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1 expressed in cerebellar granule cells assessed as accumulation of [3H]inositol phosphate
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 322.43, ALogP 4.4, HBA 4, HBD 0, PSA 53.75, QED 0.79
Compound (SMILES): N#Cc1cc2c(nc1SCc1ccccc1)CCCC2=O
InChIKey: GVKPJQJDYSIFJH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1 expressed in cerebellar granule cells assessed as accumulation of [3H]inositol phosphate
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 294.38, ALogP 3.76, HBA 4, HBD 0, PSA 53.75, QED 0.81
Compound (SMILES): CN(Cc1ccccc1)c1nc2c(cc1C#N)C(=O)CCC2
InChIKey: CUWTUWWWGLIZDH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat mGluR5
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 291.35, ALogP 3.11, HBA 4, HBD 0, PSA 56.99, QED 0.87
Compound (SMILES): O=C1CCCc2nc(OCc3ccccc3)ccc21
InChIKey: VGMBEUFDLPGOMH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat mGluR5
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 253.3, ALogP 3.18, HBA 3, HBD 0, PSA 39.19, QED 0.84
Compound (SMILES): CC1(C)CC(=O)c2ccc(NCc3ccccc3)nc2C1
InChIKey: QSKNAJBIJDIOQK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat mGluR5
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 280.37, ALogP 3.85, HBA 3, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): Cc1cc(O)cc(C)c1Cl
InChIKey: OSDLLIBGSJNGJE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 156.61, ALogP 2.66, HBA 1, HBD 1, PSA 20.23, QED 0.61
Compound (SMILES): CC1(C)CC(=O)c2cc(C#N)c(NC3CCCC3)nc2C1
InChIKey: RBZTUHDHKPHVJD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat mGluR5
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 283.38, ALogP 3.46, HBA 4, HBD 1, PSA 65.78, QED 0.9
Compound (SMILES): COc1cc(C2CC(=O)c3c(O)cc(O)cc3O2)ccc1O
InChIKey: FTODBIPDTXRIGS-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 302.28, ALogP 2.52, HBA 6, HBD 3, PSA 96.22, QED 0.79
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: WHBHBVVOGNECLV-OBQKJFGGSA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin
Measurement: Kd = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 346.47, ALogP 2.81, HBA 4, HBD 2, PSA 74.6, QED 0.81
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO
InChIKey: ZESRJSPZRDMNHY-YFWFAHHUSA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin
Measurement: Kd = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 330.47, ALogP 3.7, HBA 3, HBD 1, PSA 54.37, QED 0.84
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: MFYSYFVPBJMHGN-ZPOLXVRWSA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin
Measurement: Kd = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 360.45, ALogP 1.99, HBA 5, HBD 2, PSA 91.67, QED 0.79
Compound (SMILES): CN(C)C(=O)c1cc2c(nc1NC1CCCC1)CC(C)(C)CC2=O
InChIKey: CPSAHJFXWDCZBO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1 by FLIPR assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 329.44, ALogP 3.29, HBA 4, HBD 1, PSA 62.3, QED 0.92
Compound (SMILES): C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
InChIKey: WDJUZGPOPHTGOT-XUDUSOBPSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 764.95, ALogP 3.25, HBA 13, HBD 5, PSA 182.83, QED 0.19
Compound (SMILES): CC1(C)CC(=O)c2cc(Br)c(N3CCN(c4ccc(F)cc4)CC3)nc2C1
InChIKey: KGNBVYLHVFWKLO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1 expressed in cerebellar granule cells assessed as accumulation of [3H]inositol phosphate
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 432.34, ALogP 4.46, HBA 4, HBD 0, PSA 36.44, QED 0.7
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)CC[C@H]3[C@H]1C5
InChIKey: IJVCSMSMFSCRME-KBQPJGBKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Opioid receptor mu 2 affinity against the receptor site model site 2(mu2)
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 287.36, ALogP 1.42, HBA 4, HBD 2, PSA 52.93, QED 0.76
Compound (SMILES): O=C1CCCc2nc(C#Cc3ccccc3)ccc21
InChIKey: XOUDFZJCSDKXLG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 247.3, ALogP 3, HBA 2, HBD 0, PSA 29.96, QED 0.67
Compound (SMILES): C/C=C1\NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CCCCC)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)NC1=O
InChIKey: DZIGKKCSWPSVIO-SWEGFNRNSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of elastase in human neutrophil using MeOSuc-AAPV-AMC as substrate by fluorescence based analysis
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 947.1, ALogP 0.72, HBA 12, HBD 8, PSA 295.97, QED 0.07
Compound (SMILES): OC1CCCc2nc(C#Cc3ccccc3)ccc21
InChIKey: VUDNTKZUIAXLLZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as L-glutamate induced potentiation of intracellular calcium level by FLIPR assay
Measurement: EC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 249.31, ALogP 2.85, HBA 2, HBD 1, PSA 33.12, QED 0.73
Compound (SMILES): O[C@H]1CCCc2nc(C#Cc3ccccc3)ccc21
InChIKey: VUDNTKZUIAXLLZ-KRWDZBQOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as L-glutamate induced potentiation of intracellular calcium level by FLIPR assay
Measurement: EC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 249.31, ALogP 2.85, HBA 2, HBD 1, PSA 33.12, QED 0.73
Compound (SMILES): O[C@@H]1CCCc2nc(C#Cc3ccccc3)ccc21
InChIKey: VUDNTKZUIAXLLZ-QGZVFWFLSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at mGluR5 in Sprague-Dawley rat astrocyte assessed as L-quisqualate induced potentiation of intracellular calcium level by FLIPR assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 249.31, ALogP 2.85, HBA 2, HBD 1, PSA 33.12, QED 0.73
Compound (SMILES): C(#Cc1ccc2c(n1)CCCC2)c1ccccc1
InChIKey: WGJNWKPVRLKAIF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat mGluR5
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 233.31, ALogP 3.36, HBA 1, HBD 0, PSA 12.89, QED 0.64
Compound (SMILES): COC(=O)c1ccc(C#Cc2ccccc2)nc1
InChIKey: DRFBUAIOGNADQC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat mGluR5
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 237.26, ALogP 2.27, HBA 3, HBD 0, PSA 39.19, QED 0.56
Compound (SMILES): O=C1CCCc2nc(C#Cc3ccccn3)ccc21
InChIKey: PEMXOKOYRLFDDT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat mGluR5
Measurement: Ki = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 248.28, ALogP 2.4, HBA 3, HBD 0, PSA 42.85, QED 0.67