lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cnn3ccccc23)CC1
InChIKey: OLKYYLJXZLWORJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity for human Dopamine receptor D4 by [3H]- spiperone displacement.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 393.49, ALogP 2.29, HBA 6, HBD 1, PSA 62.11, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(CCCCCNC(=O)c2cnn3ccccc23)CC1
InChIKey: KQJHXQUMRFPEBH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity for human Dopamine receptor D4 by [3H]- spiperone displacement.
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 421.55, ALogP 3.07, HBA 6, HBD 1, PSA 62.11, QED 0.54
Compound (SMILES): N#Cc1ccc2[nH]cc(CN3CCN(c4ccc(Cl)c(Cl)c4)CC3)c2c1
InChIKey: LLMBUJCYVGLEBH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human Dopamine receptor D4.4 expressed in CHO cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 385.3, ALogP 4.67, HBA 3, HBD 1, PSA 46.06, QED 0.71
Compound (SMILES): N#Cc1ccc2[nH]c(CN3CCN(c4ccc(Cl)c(Cl)c4)CC3)cc2c1
InChIKey: PSGJGQIYXBOEED-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human Dopamine receptor D4.4 expressed in CHO cells
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 385.3, ALogP 4.67, HBA 3, HBD 1, PSA 46.06, QED 0.71
Compound (SMILES): N#Cc1ccc2cc(CN3CCN(c4ccc(Cl)c(Cl)c4)CC3)[nH]c2c1
InChIKey: QHTTYYWWULUJBN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human Dopamine receptor D4.4 expressed in CHO cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 385.3, ALogP 4.67, HBA 3, HBD 1, PSA 46.06, QED 0.71
Compound (SMILES): N#Cc1ccc2[nH]c(CN3CCN(c4ccccc4Cl)CC3)cc2c1
InChIKey: RALJYNLSBJABSL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human Dopamine receptor D4.4 expressed in CHO cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 350.85, ALogP 4.02, HBA 3, HBD 1, PSA 46.06, QED 0.78
Compound (SMILES): N#Cc1ccc2[nH]c(CN3CCN(c4ccccc4)CC3)cc2c1
InChIKey: TWVIJESEEXGVPP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human Dopamine receptor D4.4 expressed in CHO cells
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 316.41, ALogP 3.36, HBA 3, HBD 1, PSA 46.06, QED 0.81
Compound (SMILES): N#Cc1ccc2cc(CN3CCN(c4ccccc4)CC3)[nH]c2c1
InChIKey: MAVGNSNQMXBEHU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human Dopamine receptor D4.4 expressed in CHO cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 316.41, ALogP 3.36, HBA 3, HBD 1, PSA 46.06, QED 0.81
Compound (SMILES): N#Cc1ccc2[nH]c(CN3CCN(c4ccc(F)cc4)CC3)cc2c1
InChIKey: VEYSGMPQWOSGTB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human Dopamine receptor D4.4 expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 334.4, ALogP 3.5, HBA 3, HBD 1, PSA 46.06, QED 0.8
Compound (SMILES): N#Cc1ccc2[nH]cc(CN3CCN(c4ccc(Cl)cc4)CC3)c2c1
InChIKey: HYLGECOKUPPDRN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human Dopamine receptor D4.4 expressed in CHO cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 350.85, ALogP 4.02, HBA 3, HBD 1, PSA 46.06, QED 0.78
Compound (SMILES): N#Cc1ccc2[nH]cc(CN3CCN(c4ccc(F)cc4)CC3)c2c1
InChIKey: WSJMJBOZYZWDIK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human Dopamine receptor D4.4 expressed in CHO cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 334.4, ALogP 3.5, HBA 3, HBD 1, PSA 46.06, QED 0.8
Compound (SMILES): N#Cc1ccc2[nH]cc(CN3CCN(c4ccccc4Cl)CC3)c2c1
InChIKey: SNFLVHDMWFYRRB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human Dopamine receptor D4.4 expressed in CHO cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 350.85, ALogP 4.02, HBA 3, HBD 1, PSA 46.06, QED 0.78
Compound (SMILES): Cc1ccc(B(O)O)cc1
InChIKey: BIWQNIMLAISTBV-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of human lipoprotein lipase expressed using recombinant adenovirus using glycerol-tri[9,10(n)-3H]oleate after 1 hr by vesicle assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 135.96
Compound (SMILES): CC(C)C[C@H](N)C(=O)CC(Cc1ccccc1)C(=O)O
InChIKey: SGMZGZICZKFASN-KZUDCZAMSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97629
Assay: Non-competitive inhibition of aminopeptidase M or membrane leucine aminopeptidase; Ki value reporting the slope effect(Kis)
Measurement: Ki = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 277.36, ALogP 2.26, HBA 3, HBD 2, PSA 80.39, QED 0.76
Compound (SMILES): Cc1csc2c1-n1cccc1/C2=N/OCCN(C)C
InChIKey: BOHGZALGHLQJNA-QINSGFPZSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Compound was tested for agonistic activity against 5-hydroxytryptamine 4 receptor on guinea colon at a concentration 0.1 uM
Measurement: IC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 275.38, ALogP 2.49, HBA 5, HBD 0, PSA 29.76, QED 0.54
Compound (SMILES): OB(O)c1ccc(Cl)s1
InChIKey: JFCLNCVCDFUJPO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 162.41
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCCCCCCOc2nsnc2C2=CCCN(C)C2)C1
InChIKey: INEDRTXKDAPQKU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human M2 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 518.75, ALogP 5.02, HBA 10, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccn3n2)CC1
InChIKey: MBSIGRZACGJWRM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity for human Dopamine receptor D4 by [3H]- spiperone displacement.
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 407.52, ALogP 2.68, HBA 6, HBD 1, PSA 62.11, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: AKNDZTHCJLFZCF-HNNXBMFYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of neutrophil collagenase (Matrix metalloprotease-8)
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 402.54, ALogP 2.26, HBA 6, HBD 2, PSA 95.94, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: TVNINFNNQVBJHI-AWEZNQCLSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of neutrophil collagenase (Matrix metalloprotease-8)
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 356.44, ALogP 1.77, HBA 5, HBD 2, PSA 95.94, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(CCCCCNC(=O)c2cc3ccccn3n2)CC1
InChIKey: SFBYKQFVXHFMBA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity for human Dopamine receptor D4 by [3H]- spiperone displacement.
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 421.55, ALogP 3.07, HBA 6, HBD 1, PSA 62.11, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2cc3ccccn3n2)CC1
InChIKey: LHWCVSFLSQENCZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity for human Dopamine receptor D4 by [3H]- spiperone displacement.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 379.46, ALogP 1.89, HBA 6, HBD 1, PSA 62.11, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cc3ccccn3n2)CC1
InChIKey: UMEFKDHFJIKPGP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity for human Dopamine receptor D4 by [3H]- spiperone displacement.
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 393.49, ALogP 2.29, HBA 6, HBD 1, PSA 62.11, QED 0.62
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2
InChIKey: SYOKIDBDQMKNDQ-XWTIBIIYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 303.41, ALogP 1.17, HBA 4, HBD 2, PSA 76.36, QED 0.82
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cnn3ccccc23)CC1
InChIKey: MPDFDNDIHGRXBJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity for human Dopamine receptor D4 by [3H]- spiperone displacement.
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 407.52, ALogP 2.68, HBA 6, HBD 1, PSA 62.11, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2cnn3ccccc23)CC1
InChIKey: XJGIQRQUJHWFSC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity for human Dopamine receptor D4 by [3H]- spiperone displacement.
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 379.46, ALogP 1.89, HBA 6, HBD 1, PSA 62.11, QED 0.71
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc3c(c2)OCO3)C(=O)N1
InChIKey: NSJGTQPGBBWIIQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 260.2, ALogP 0.16, HBA 5, HBD 2, PSA 93.73, QED 0.55
Compound (SMILES): O=C1c2ccccc2C(Cc2ccncc2)(Cc2ccncc2)c2ccccc21
InChIKey: KHJFBUUFMUBONL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 376.46, ALogP 4.79, HBA 3, HBD 0, PSA 42.85, QED 0.51
Compound (SMILES): Cn1cc(CCNCc2ccc(/C=C/C(=O)NO)cc2)c2ccccc21
InChIKey: AEDUBEGTPWKDCX-ZHACJKMWSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscience. The substrates, Broad Substrate A, and Broad Substrate B, were synthesized and are now available commercially through Perkin Elmer. All the other reagents were purchased from Sigma-Aldrich. Caliper EZ reader II system was used to collect all data. HDAC inhibition assays: Compounds were tested in duplicate in a 12-point dose curve with 3-fold serial dilution starting from 33.33 μM. Purified HDACs were incubated with 2 μM carboxyfluorescein (FAM)-labeled acetylated or trifluoroacetylated peptide substrate (Broad Substrate A and B respectively) and test compound for 60 minutes at room temperature, in HDAC assay buffer that contained 50 mM HEPES (pH 7.4), 100 mM KCl, 0.01% BSA and 0.001% Tween-20. Reactions were terminated by the addition of the known pan HDAC inhibitor LBH-589 (panobinostat) with a final concentration of 1.5 μM. Substrate and product were separated electrophoretically and fluorescence intensity in the substrate and product peaks was determined and analyzed by Labchip EZ Reader. The reactions were performed in duplicate for each sample. IC50 values were automatically calculated by Origin 8 using 4 Parameter Logistic Model. The percent inhibition was plotted against the compound concentration, and the IC50 value was determined from the logistic dose-response curve fitting by Origin 8.0 software.
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 349.43, ALogP 3.03, HBA 4, HBD 3, PSA 66.29, QED 0.27
Compound (SMILES): O=C(/C=C/c1ccc(CN(CCO)CCc2c[nH]c3ccccc23)cc1)NO
InChIKey: BWDQBBCUWLSASG-MDZDMXLPSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in HEK293 cells
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 379.46, ALogP 2.72, HBA 4, HBD 4, PSA 88.59, QED 0.26
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cccn3nccc23)CC1
InChIKey: CXWMHNWEROVFMB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 (short) by [3H]- spiperone displacement.
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 407.52, ALogP 2.68, HBA 6, HBD 1, PSA 62.11, QED 0.58
Compound (SMILES): CCC[C@@](C)(O)[C@H]1C[C@@]23C=C[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(C)[C@@H]3C5
InChIKey: CAHCBJPUTCKATP-FAWZKKEFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 isolated from rat brain membrane was determined using [3H][Ile]-deltorphin as radioligand
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 411.54, ALogP 3.16, HBA 5, HBD 2, PSA 62.16, QED 0.75
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2o1
InChIKey: YJYMXCFUNVLJOC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Mitogenic stimulation or antagonism of 30 nM quinpirole-stimulated mitogenesis in CHO cells expressing human dopamine D2 receptor
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 446.38, ALogP 5.07, HBA 4, HBD 1, PSA 48.72, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cccc3ccnn23)CC1
InChIKey: XVKBKIBQGMWRDG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity for human Dopamine receptor D4 by [3H]- spiperone displacement.
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 407.52, ALogP 2.68, HBA 6, HBD 1, PSA 62.11, QED 0.58
Compound (SMILES): O=[N+]([O-])c1cc(Cl)c(O)c2ncccc12
InChIKey: VNHOFPGOOLRCLG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 224.6, ALogP 2.5, HBA 4, HBD 1, PSA 76.26, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccnn3c2)CC1
InChIKey: YZQXLVIDXVUDPY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity for human Dopamine receptor D4 by [3H]- spiperone displacement.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 407.52, ALogP 2.68, HBA 6, HBD 1, PSA 62.11, QED 0.58
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: JLVNEHKORQFVQJ-PYIJOLGTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Tested for the binding affinity against the Delta opioid receptor in guinea pig brain using [3H]DPDPE
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 343.42, ALogP 1.32, HBA 5, HBD 3, PSA 73.16, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccn3nccc3c2)CC1
InChIKey: CNARPAZVQVCVGJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity for human Dopamine receptor D4 by [3H]- spiperone displacement.
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 407.52, ALogP 2.68, HBA 6, HBD 1, PSA 62.11, QED 0.58
Compound (SMILES): OB(O)c1cc2ccccc2o1
InChIKey: PKRRNTJIHGOMRC-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MGL
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 161.95
Compound (SMILES): CCCCNC(=O)Oc1ccc2ccccc2c1-c1c(OC(=O)NCCCC)ccc2ccccc12
InChIKey: MFHWUULMDRTTFN-UHFFFAOYSA-N
Target: Bile salt-activated lipase (SINGLE PROTEIN), Bos taurus
UniProt: P30122
Assay: Dissociation constant (KI) for the Pancreatic cholesterol esterase-catalyzed hydrolysis of 4-nitrophenyl butyrate
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 484.6, ALogP 7.44, HBA 4, HBD 2, PSA 76.66, QED 0.24
Compound (SMILES): N=CCC(O)CC1CCN(c2ccccc2Oc2ccccc2)CC1
InChIKey: MOVYLDZUBGRMTA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Compound was tested for binding affinity against cloned Alpha-1A adrenergic receptor from bovine brain using radioligand ([3H]prazosin) binding assay
Measurement: Ki = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 338.45, ALogP 4.49, HBA 4, HBD 2, PSA 56.55, QED 0.73
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccco4)[C@@H]4CCCC[C@@H]43)nc(N)c2cc1OC
InChIKey: XBRXTUGRUXGBPX-SJORKVTESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Compound was tested for binding affinity against cloned Alpha-1A adrenergic receptor from bovine brain using radioligand ([3H]prazosin) binding assay
Measurement: Ki = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 437.5, ALogP 3.1, HBA 8, HBD 1, PSA 106.95, QED 0.66
Compound (SMILES): N#C/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C(/O)C1CC1
InChIKey: IKNOIAXAHSRIGK-QXMHVHEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of ubiquinone binding site of human dihydroorotate dehydrogenase
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 296.25, ALogP 3.39, HBA 3, HBD 2, PSA 73.12, QED 0.51
Compound (SMILES): CCCCNC(=O)Oc1ccc2ccccc2c1-c1c(O)ccc2ccccc12
InChIKey: WRNOKZVHIKETOO-UHFFFAOYSA-N
Target: Bile salt-activated lipase (SINGLE PROTEIN), Bos taurus
UniProt: P30122
Assay: Dissociation constant (KI) for the Pancreatic cholesterol esterase-catalyzed hydrolysis of 4-nitrophenyl butyrate
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 385.46, ALogP 6.25, HBA 3, HBD 2, PSA 58.56, QED 0.4
Compound (SMILES): CCCCNC(=O)Oc1ccc2ccccc2c1-c1c(OC(=O)CCC)ccc2ccccc12
InChIKey: IACZHXNOMCVUJH-UHFFFAOYSA-N
Target: Bile salt-activated lipase (SINGLE PROTEIN), Bos taurus
UniProt: P30122
Assay: Dissociation constant (KI) for the Pancreatic cholesterol esterase-catalyzed hydrolysis of 4-nitrophenyl butyrate
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 455.55, ALogP 7.25, HBA 4, HBD 1, PSA 64.63, QED 0.17
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3[te]2)CC1
InChIKey: OPCZQJWXLOJWEW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity for human Dopamine receptor D4 by [3H]- spiperone displacement.
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 519.12
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccccn1
InChIKey: FDMIXRXCYIIUDY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 213.24, ALogP 2.73, HBA 2, HBD 2, PSA 54.02, QED 0.81
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccc(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: FUBDWXAVMGEMPP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of TEV protease fused 6His-tagged PAK1 KD (249 to 545 residues) (unknown origin) expressed in Sf21 cells by Z-LYTE biochemical assay
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 404.52, ALogP 3.4, HBA 7, HBD 1, PSA 66.29, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3s2)CC1
InChIKey: KFMBPIZMZUDONQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity for human Dopamine receptor D4 by [3H]- spiperone displacement.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 423.58, ALogP 4.24, HBA 5, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): O=C(Nc1ccccn1)Nc1cccc2c1[C@H]1CCCN1C2=O
InChIKey: KLVYMYQTRZCMLE-CYBMUJFWSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of cyclin D1-CDK6 ser/thr kinase.
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 308.34, ALogP 3.02, HBA 3, HBD 2, PSA 74.33, QED 0.9
Compound (SMILES): O=[N+]([O-])c1cc(Cl)c2cccnc2c1O
InChIKey: YMZCBKSIFLQQEM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 224.6, ALogP 2.5, HBA 4, HBD 1, PSA 76.26, QED 0.6
Compound (SMILES): O=[N+]([O-])c1cc(F)c2cccnc2c1O
InChIKey: WJOHCSADJQUMCX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 208.15, ALogP 1.99, HBA 4, HBD 1, PSA 76.26, QED 0.57
Compound (SMILES): O=C(Nc1ccc2ncccc2c1)Nc1ccc2ncccc2c1
InChIKey: MJNIRKGFUIUCQO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 314.35, ALogP 4.43, HBA 3, HBD 2, PSA 66.91, QED 0.58
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: WZHQALIQGVYQGG-DTQUPHKSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity against Opioid receptor kappa 3 was determined by measuring the inhibition of [3H]NalBzoH binding to guinea pig cerebellar membranes
Measurement: Ki = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1362.65
Compound (SMILES): CCC1CN2C(C)=Nc3c(C)nn(C)c3C2=N1
InChIKey: YFAVYALYCRERKH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA (N6-Cyclohexyl adenosine) from adenosine A1 receptor in rat brain
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 231.3, ALogP 1.63, HBA 5, HBD 0, PSA 45.78, QED 0.74
Compound (SMILES): O=C(Nc1cc(CN[C@H]2Cc3ccc(Cl)cc3C2)n[nH]1)Nc1cccc2c1[C@@H]1CCCN1C2=O
InChIKey: CGHADMRBCNGDHX-UWJYYQICSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 476.97, ALogP 4.25, HBA 4, HBD 4, PSA 102.15, QED 0.44
Compound (SMILES): O=C1c2ccccc2C(Cc2ccnc(F)c2)(Cc2ccnc(F)c2)c2ccccc21
InChIKey: MUJBUUDUXGDXLW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of alpha1A adrenergic receptor (unknown origin)
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 412.44, ALogP 5.07, HBA 3, HBD 0, PSA 42.85, QED 0.44
Compound (SMILES): N#C/C(C(=O)Nc1ccc(-c2ccccc2)cc1)=C(/O)C1CC1
InChIKey: CAGGGMPTWTUYHZ-ZCXUNETKSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of ubiquinone binding site of human dihydroorotate dehydrogenase
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 304.35, ALogP 4.04, HBA 3, HBD 2, PSA 73.12, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: FAOSXBASBLDSBE-LZGXBFJGSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72502
Assay: Inhibition of gp41 in HIV1 NL4-3 assessed as inhibition of viral infection in Ghost (3)X4/R5 cells after 48 hrs by Bright-Glo luciferase reporter gene assay
Measurement: IC50 = 209.4 nM (pChEMBL 6.679999828338623)
Descriptors: MW 4450.89
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: SCUDNMPTYPZVCN-NRCLYKANSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in CHO cells
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1452.78
Compound (SMILES): CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: UWFYSQMTEOIJJG-FDTZYFLXSA-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 416.95, ALogP 4.61, HBA 4, HBD 0, PSA 60.44, QED 0.62
Compound (SMILES): CC(=O)N1CCCCC1CCOc1ccc(C(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)cc1
InChIKey: IEEUPKSLKYFCDK-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Binding affinity was evaluated by measuring the displacement of [3H]-AVP (arginine vasopressin) from specific binding sites in kidney medulla obtained from rats
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 505.62, ALogP 4.62, HBA 5, HBD 0, PSA 79.39, QED 0.57
Compound (SMILES): Cc1[nH]c2nc(N)nc(O)c2c1Sc1ccc(Cl)cc1
InChIKey: KXJWEXFVYFDHEI-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: The inhibitory concentration of compound against Dihydrofolate reductases on Pneumocystis carini (pc)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 306.78, ALogP 3.36, HBA 5, HBD 3, PSA 87.82, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: AQXYHKIZMZEAGF-VJDVOYKLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity towards opioid receptor delta 1 expressed in CHO cells was determined by using [3H]DPDPE as radioligand
Measurement: Ki = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 1375.69
Compound (SMILES): COc1c2ccoc2c(OC)c2oc(=O)ccc12
InChIKey: DFMAXQKDIGCMTL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 expressed in HEK293 cells using 3-cyano-7-ethoxycoumarin substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay relative to control
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 246.22, ALogP 2.56, HBA 5, HBD 0, PSA 61.81, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: ULILDPSFFUSXJH-LBPRGKRZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of gelatinase-B (Matrix metalloprotease-9)
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 360.46, ALogP 1.09, HBA 6, HBD 2, PSA 95.94, QED 0.62
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[te]1
InChIKey: FCQJWZQRHJCJSA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]- 8-OH-DPAT from porcine 5-hydroxytryptamine 1A receptor
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 557.98
Compound (SMILES): CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: DUSHUSLJJMDGTE-ZJPMUUANSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.91, ALogP 4.04, HBA 3, HBD 1, PSA 54.37, QED 0.75
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(COc2ccccc2OCc2ccc(C(F)(F)P(=O)(O)O)cc2)cc1
InChIKey: HIVGGGVVHSLAJP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibitory activity against Protein tyrosine phosphatase PTPbeta.
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 550.33, ALogP 5.3, HBA 4, HBD 4, PSA 133.52, QED 0.2
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(COc2ccc(OCc3ccc(C(F)(F)P(=O)(O)O)cc3)cc2)cc1
InChIKey: ISVHAWKFOXJXLZ-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory activity against Protein tyrosine phosphatase cell division cycle 25A
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 550.33, ALogP 5.3, HBA 4, HBD 4, PSA 133.52, QED 0.2
Compound (SMILES): Cc1cc2c3ccccc3nc-2c[nH]1
InChIKey: IBOAPZOUHUJFKH-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Binding affinity for mutant rat GABA-A receptor alpha-6-(his,thr,gly)beta2gamma2 subunits expressed in HEK293 cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 182.23, ALogP 2.98, HBA 1, HBD 1, PSA 28.68, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cnn3ccccc23)CC1
InChIKey: OLKYYLJXZLWORJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from wild type human cloned dopamine D4 receptor expressed in HEK293 cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 393.49, ALogP 2.29, HBA 6, HBD 1, PSA 62.11, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(CCCCCNC(=O)c2cnn3ccccc23)CC1
InChIKey: KQJHXQUMRFPEBH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cell membranes by radioligand competition binding assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 421.55, ALogP 3.07, HBA 6, HBD 1, PSA 62.11, QED 0.54
Compound (SMILES): N#Cc1ccc2[nH]c(CN3CCN(c4ccccc4)CC3)cc2c1
InChIKey: TWVIJESEEXGVPP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Effective dose was measured by the stimulation of mitogenesis at dopamine D4.2 receptor
Measurement: ED50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 316.41, ALogP 3.36, HBA 3, HBD 1, PSA 46.06, QED 0.81
Compound (SMILES): N#Cc1ccc2[nH]c(CN3CCN(c4ccc(F)cc4)CC3)cc2c1
InChIKey: VEYSGMPQWOSGTB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Effective dose was measured by the stimulation of mitogenesis at dopamine D4.2 receptor
Measurement: EC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 334.4, ALogP 3.5, HBA 3, HBD 1, PSA 46.06, QED 0.8
Compound (SMILES): Cc1ccc(B(O)O)cc1
InChIKey: BIWQNIMLAISTBV-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase overexpressed in HUVEC cells using bis-BD-PC and mono-BD-TG as substrate incubated for 10 mins prior to substrate addition by micelle assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 135.96
Compound (SMILES): CC(C)C[C@H](N)C(=O)CC(Cc1ccccc1)C(=O)O
InChIKey: SGMZGZICZKFASN-KZUDCZAMSA-N
Target: Aminopeptidase B (SINGLE PROTEIN), Rattus norvegicus
UniProt: O09175
Assay: Competitive inhibition of aminopeptidase B or arginyl aminopeptidase purified from rat liver; Ki value reporting the slope effect(Kis)
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 277.36, ALogP 2.26, HBA 3, HBD 2, PSA 80.39, QED 0.76
Compound (SMILES): OB(O)c1ccc(Cl)s1
InChIKey: JFCLNCVCDFUJPO-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAO using D-serine as substrate after 20 mins in presence of FAD
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 162.41
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCCCCCCOc2nsnc2C2=CCCN(C)C2)C1
InChIKey: INEDRTXKDAPQKU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 518.75, ALogP 5.02, HBA 10, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccn3n2)CC1
InChIKey: MBSIGRZACGJWRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]- 8-OH-DPAT from porcine 5-hydroxytryptamine 1A receptor
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 407.52, ALogP 2.68, HBA 6, HBD 1, PSA 62.11, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: AKNDZTHCJLFZCF-HNNXBMFYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of gelatinase-B (Matrix metalloprotease-9)
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 402.54, ALogP 2.26, HBA 6, HBD 2, PSA 95.94, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: TVNINFNNQVBJHI-AWEZNQCLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of gelatinase-B (Matrix metalloprotease-9)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 356.44, ALogP 1.77, HBA 5, HBD 2, PSA 95.94, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(CCCCCNC(=O)c2cc3ccccn3n2)CC1
InChIKey: SFBYKQFVXHFMBA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cell membranes by radioligand competition binding assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 421.55, ALogP 3.07, HBA 6, HBD 1, PSA 62.11, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cc3ccccn3n2)CC1
InChIKey: UMEFKDHFJIKPGP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cell membranes by radioligand competition binding assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 393.49, ALogP 2.29, HBA 6, HBD 1, PSA 62.11, QED 0.62
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2
InChIKey: SYOKIDBDQMKNDQ-XWTIBIIYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 303.41, ALogP 1.17, HBA 4, HBD 2, PSA 76.36, QED 0.82
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cnn3ccccc23)CC1
InChIKey: MPDFDNDIHGRXBJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]- 8-OH-DPAT from porcine 5-hydroxytryptamine 1A receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 407.52, ALogP 2.68, HBA 6, HBD 1, PSA 62.11, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2cnn3ccccc23)CC1
InChIKey: XJGIQRQUJHWFSC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cell membranes by radioligand competition binding assay
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 379.46, ALogP 1.89, HBA 6, HBD 1, PSA 62.11, QED 0.71
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc3c(c2)OCO3)C(=O)N1
InChIKey: NSJGTQPGBBWIIQ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 260.2, ALogP 0.16, HBA 5, HBD 2, PSA 93.73, QED 0.55
Compound (SMILES): O=C1c2ccccc2C(Cc2ccncc2)(Cc2ccncc2)c2ccccc21
InChIKey: KHJFBUUFMUBONL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of ERG in human HEK293 cells incubated for 1 hr by thallium flux assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 376.46, ALogP 4.79, HBA 3, HBD 0, PSA 42.85, QED 0.51
Compound (SMILES): Cn1cc(CCNCc2ccc(/C=C/C(=O)NO)cc2)c2ccccc21
InChIKey: AEDUBEGTPWKDCX-ZHACJKMWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscience. The substrates, Broad Substrate A, and Broad Substrate B, were synthesized and are now available commercially through Perkin Elmer. All the other reagents were purchased from Sigma-Aldrich. Caliper EZ reader II system was used to collect all data. HDAC inhibition assays: Compounds were tested in duplicate in a 12-point dose curve with 3-fold serial dilution starting from 33.33 μM. Purified HDACs were incubated with 2 μM carboxyfluorescein (FAM)-labeled acetylated or trifluoroacetylated peptide substrate (Broad Substrate A and B respectively) and test compound for 60 minutes at room temperature, in HDAC assay buffer that contained 50 mM HEPES (pH 7.4), 100 mM KCl, 0.01% BSA and 0.001% Tween-20. Reactions were terminated by the addition of the known pan HDAC inhibitor LBH-589 (panobinostat) with a final concentration of 1.5 μM. Substrate and product were separated electrophoretically and fluorescence intensity in the substrate and product peaks was determined and analyzed by Labchip EZ Reader. The reactions were performed in duplicate for each sample. IC50 values were automatically calculated by Origin 8 using 4 Parameter Logistic Model. The percent inhibition was plotted against the compound concentration, and the IC50 value was determined from the logistic dose-response curve fitting by Origin 8.0 software.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 349.43, ALogP 3.03, HBA 4, HBD 3, PSA 66.29, QED 0.27
Compound (SMILES): O=C(/C=C/c1ccc(CN(CCO)CCc2c[nH]c3ccccc23)cc1)NO
InChIKey: BWDQBBCUWLSASG-MDZDMXLPSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of flag-tagged HDAC3
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 379.46, ALogP 2.72, HBA 4, HBD 4, PSA 88.59, QED 0.26
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cccn3nccc23)CC1
InChIKey: CXWMHNWEROVFMB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human Dopamine receptor D3 by [3H]- spiperone displacement.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 407.52, ALogP 2.68, HBA 6, HBD 1, PSA 62.11, QED 0.58
Compound (SMILES): CCC[C@@](C)(O)[C@H]1C[C@@]23C=C[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(C)[C@@H]3C5
InChIKey: CAHCBJPUTCKATP-FAWZKKEFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding affinity against Opioid receptor kappa 1 isolated from rat brain membrane was determined using [3H]U-69593 as radioligand
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 411.54, ALogP 3.16, HBA 5, HBD 2, PSA 62.16, QED 0.75
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2o1
InChIKey: YJYMXCFUNVLJOC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Mitogenic stimulation or antagonism of 30 nM quinpirole-stimulated mitogenesis in CHO cells expressing human dopamine D3 receptor
Measurement: IC50 = 9.01 nM (pChEMBL 8.039999961853027)
Descriptors: MW 446.38, ALogP 5.07, HBA 4, HBD 1, PSA 48.72, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cccc3ccnn23)CC1
InChIKey: XVKBKIBQGMWRDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]- 8-OH-DPAT from porcine 5-hydroxytryptamine 1A receptor
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 407.52, ALogP 2.68, HBA 6, HBD 1, PSA 62.11, QED 0.58
Compound (SMILES): O=[N+]([O-])c1cc(Cl)c(O)c2ncccc12
InChIKey: VNHOFPGOOLRCLG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 224.6, ALogP 2.5, HBA 4, HBD 1, PSA 76.26, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccnn3c2)CC1
InChIKey: YZQXLVIDXVUDPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]- 8-OH-DPAT from porcine 5-hydroxytryptamine 1A receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 407.52, ALogP 2.68, HBA 6, HBD 1, PSA 62.11, QED 0.58
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: JLVNEHKORQFVQJ-PYIJOLGTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Tested for the binding affinity against the Kappa opioid receptor in guinea pig brain using [3H]U-69593
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 343.42, ALogP 1.32, HBA 5, HBD 3, PSA 73.16, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccn3nccc3c2)CC1
InChIKey: CNARPAZVQVCVGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]- 8-OH-DPAT from porcine 5-hydroxytryptamine 1A receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 407.52, ALogP 2.68, HBA 6, HBD 1, PSA 62.11, QED 0.58
Compound (SMILES): OB(O)c1cc2ccccc2o1
InChIKey: PKRRNTJIHGOMRC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 161.95
Compound (SMILES): N=CCC(O)CC1CCN(c2ccccc2Oc2ccccc2)CC1
InChIKey: MOVYLDZUBGRMTA-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Compound was tested for binding affinity against cloned Alpha-1B adrenergic receptor from hamster smooth muscle using radioligand ([3H]prazosin) binding assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 338.45, ALogP 4.49, HBA 4, HBD 2, PSA 56.55, QED 0.73
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccco4)[C@@H]4CCCC[C@@H]43)nc(N)c2cc1OC
InChIKey: XBRXTUGRUXGBPX-SJORKVTESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Compound was tested for binding affinity against cloned Alpha-1B adrenergic receptor from hamster smooth muscle using radioligand ([3H]prazosin) binding assay
Measurement: Ki = 0.6918 nM (pChEMBL 9.15999984741211)
Descriptors: MW 437.5, ALogP 3.1, HBA 8, HBD 1, PSA 106.95, QED 0.66
Compound (SMILES): N#C/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C(/O)C1CC1
InChIKey: IKNOIAXAHSRIGK-QXMHVHEDSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of ubiquinone binding site of Plasmodium falciparum dihydroorotate dehydrogenase
Measurement: IC50 = 92500 nM (pChEMBL 4.03000020980835)
Descriptors: MW 296.25, ALogP 3.39, HBA 3, HBD 2, PSA 73.12, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3[te]2)CC1
InChIKey: OPCZQJWXLOJWEW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]- 8-OH-DPAT from porcine 5-hydroxytryptamine 1A receptor
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 519.12
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccccn1
InChIKey: FDMIXRXCYIIUDY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK1
Measurement: Ki > 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 213.24, ALogP 2.73, HBA 2, HBD 2, PSA 54.02, QED 0.81
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccc(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: FUBDWXAVMGEMPP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) by Z-LYTE biochemical assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 404.52, ALogP 3.4, HBA 7, HBD 1, PSA 66.29, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3s2)CC1
InChIKey: KFMBPIZMZUDONQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]- 8-OH-DPAT from porcine 5-hydroxytryptamine 1A receptor
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 423.58, ALogP 4.24, HBA 5, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): O=C(Nc1ccccn1)Nc1cccc2c1[C@H]1CCCN1C2=O
InChIKey: KLVYMYQTRZCMLE-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of cyclin A-CDK2 ser/thr kinase.
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 308.34, ALogP 3.02, HBA 3, HBD 2, PSA 74.33, QED 0.9
Compound (SMILES): O=[N+]([O-])c1cc(Cl)c2cccnc2c1O
InChIKey: YMZCBKSIFLQQEM-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 224.6, ALogP 2.5, HBA 4, HBD 1, PSA 76.26, QED 0.6
Compound (SMILES): O=[N+]([O-])c1cc(F)c2cccnc2c1O
InChIKey: WJOHCSADJQUMCX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 208.15, ALogP 1.99, HBA 4, HBD 1, PSA 76.26, QED 0.57