lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1[nH]c2ccccc2c1CN1CCN(c2ccccn2)CC1
InChIKey: ZAXKSLQZANTESC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 306.41, ALogP 3.19, HBA 3, HBD 1, PSA 35.16, QED 0.81
Compound (SMILES): NS(=O)(=O)c1no[n+]([O-])c1-c1ccccc1
InChIKey: URWBEJZZFHZFJY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 241.23, ALogP -0.38, HBA 5, HBD 1, PSA 113.13, QED 0.72
Compound (SMILES): NS(=O)(=O)c1c(-c2ccccc2)no[n+]1[O-]
InChIKey: DSSZDNBKKXDICA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 241.23, ALogP -0.38, HBA 5, HBD 1, PSA 113.13, QED 0.72
Compound (SMILES): COC(=O)C1=C(Cn2ccnc2)NC(C)=C(C#N)C1c1ccc(F)cc1Cl
InChIKey: VKOYHMBQGJRYAN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 386.81, ALogP 3.29, HBA 6, HBD 1, PSA 79.94, QED 0.82
Compound (SMILES): COC(=O)C1=C(Cn2cccn2)NC(C)=C(C#N)C1c1ccc(F)cc1Cl
InChIKey: DSSRNDXICGBGMR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 386.81, ALogP 3.29, HBA 6, HBD 1, PSA 79.94, QED 0.82
Compound (SMILES): COC(=O)C1=C(Cn2cncn2)NC(C)=C(C#N)C1c1ccc(F)cc1Cl
InChIKey: MSXMGTMTOVJLOZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 387.8, ALogP 2.68, HBA 7, HBD 1, PSA 92.83, QED 0.81
Compound (SMILES): COC(=O)C1=C(Cn2cnnn2)NC(C)=C(C#N)C1c1ccc(F)cc1Cl
InChIKey: QWWNXNFWXOZGLJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 388.79, ALogP 2.08, HBA 8, HBD 1, PSA 105.72, QED 0.8
Compound (SMILES): COC(=O)C1=C(Cn2cnnn2)NC(C)=C(C#N)[C@H]1c1ccc(F)cc1Cl
InChIKey: QWWNXNFWXOZGLJ-OAHLLOKOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.79, ALogP 2.08, HBA 8, HBD 1, PSA 105.72, QED 0.8
Compound (SMILES): N#Cc1c[nH]c2c(C(=O)N3CCN(CCc4ccc(F)cc4)CC3)cccc12
InChIKey: AQRLDDAFYYAIJP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: PDSP Secondary Binding target: HTR2A - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 2.638 nM (pChEMBL 8.579999923706055)
Descriptors: MW 376.44, ALogP 3.18, HBA 3, HBD 1, PSA 63.13, QED 0.76
Compound (SMILES): CCCCCCCc1ccc(CCc2cccc(O)c2C(=O)O)cc1
InChIKey: WBHQYBZRTAEHRR-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human KAT3B (1287 to 1673 residues) using histone H3 peptide and [3H]-acetyl-coA as substrates incubated for 1 hrs by liquid scintillation counter analysis
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 340.46, ALogP 5.39, HBA 2, HBD 2, PSA 57.53, QED 0.57
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccccc3c2=O)cc1
InChIKey: QSLPWAOQMDEDBC-MDWZMJQESA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 413.39, ALogP 4.16, HBA 6, HBD 1, PSA 115.33, QED 0.39
Compound (SMILES): CC[C@H]1C[C@@H]2C[C@H]3c4[nH]c5ccc(OC)cc5c4CC[N@@](C2)[C@@H]13
InChIKey: HSIBGVUMFOSJPD-CFDPKNGZSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Bos taurus
UniProt: Q3MHW7
Assay: Displacement of [3H]-DTG from calf hippocampus sigma 2 receptor assessed as inhibition constant
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 310.44, ALogP 3.94, HBA 2, HBD 1, PSA 28.26, QED 0.91
Compound (SMILES): CN1CCN(c2cccc(N(CC3CC3)S(=O)(=O)c3ccc4ccccc4c3)c2)CC1
InChIKey: PLVZHOWVQHWPON-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 expressed in CHOKI cells
Measurement: IC50 = 3038 nM (pChEMBL 5.519999980926514)
Descriptors: MW 435.59, ALogP 4.2, HBA 4, HBD 0, PSA 43.86, QED 0.58
Compound (SMILES): CN1CCN(c2cccc(N(Cc3ccccc3)S(=O)(=O)c3ccc4ccccc4c3)c2)CC1
InChIKey: PVAHGORZNPASFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 expressed in CHOKI cells
Measurement: IC50 = 2044 nM (pChEMBL 5.690000057220459)
Descriptors: MW 471.63, ALogP 4.99, HBA 4, HBD 0, PSA 43.86, QED 0.4
Compound (SMILES): CN1CCN(c2cccc(NS(=O)(=O)c3ccc4ccccc4c3)c2)CC1
InChIKey: VAEXXTRBLCNPTN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHOKI cells
Measurement: IC50 = 2102 nM (pChEMBL 5.679999828338623)
Descriptors: MW 381.5, ALogP 3.39, HBA 4, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): CC[C@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)OC(C)C)NC[C@@H](N)CS
InChIKey: PGOKBMWPBDRDGN-IBXSQZDTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DRUGMATRIX: CYP450, 3A4 enzyme inhibition (substrate: 7-Benzyloxy-4-(trifluoromethyl)-coumarin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 559.8, ALogP 1.75, HBA 9, HBD 4, PSA 136.82, QED 0.16
Compound (SMILES): CCCCCCCC(=O)c1c(O)cc(O)cc1CC(=O)OCC
InChIKey: UVVWQQKSNZLUQA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: Binding affinity to Nur77 LB domain (unknown origin) assessed as dissociation constant up to 100 uM by fluorescence titration assay
Measurement: Kd = 15330 nM (pChEMBL 4.809999942779541)
Descriptors: MW 322.4, ALogP 3.75, HBA 5, HBD 2, PSA 83.83, QED 0.39
Compound (SMILES): O=C(NC(NC(=S)Nc1ccc(F)c([N+](=O)[O-])c1)C(Cl)(Cl)Cl)C(c1ccccc1)c1ccccc1
InChIKey: HLCDNLNLQNYZTK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 555.85, ALogP 5.66, HBA 4, HBD 3, PSA 96.3, QED 0.11
Compound (SMILES): O=C(CCc1cn(Cc2ccc(Cl)cc2)c2ccccc12)Nc1ccc([N+](=O)[O-])cc1
InChIKey: JJPXEFKUBDVJJP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 after 1 hr
Measurement: IC50 = 34200 nM (pChEMBL 4.46999979019165)
Descriptors: MW 433.89, ALogP 5.82, HBA 4, HBD 1, PSA 77.17, QED 0.29
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CN[C@H]3CCC[C@@H]3OCc3ccccc3)c2s1
InChIKey: QTWVYUJFBIVOHT-SZMVWBNQSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]iodo-(+/-)-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells after 3 hrs by radio-ligand binding assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 400.5, ALogP 3.06, HBA 6, HBD 4, PSA 94.58, QED 0.49
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CN[C@@H]3CCC[C@@H]3C3CCCC3)c2s1
InChIKey: LMKMYJGZBLESNG-XPKDYRNWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]iodo-(+/-)-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells after 3 hrs by radio-ligand binding assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 362.5, ALogP 3.28, HBA 5, HBD 4, PSA 85.35, QED 0.66
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccccc3)c2c1
InChIKey: JGWHILNNHLDARR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn expressed in Escherichia coli C43 by radioactive phosphotransfer assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 290.33, ALogP 3.5, HBA 4, HBD 2, PSA 66.91, QED 0.72
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(C(C)(C)C)cc3)c2c1
InChIKey: FNFJNUTXQRGXER-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR expressed in baculovirus-infected Sf9 cells by radioactive phosphotransfer assay
Measurement: IC50 = 689 nM (pChEMBL 6.159999847412109)
Descriptors: MW 346.43, ALogP 4.8, HBA 4, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(-c4ccccc4)cc3)c2c1
InChIKey: YIBHNWMURVCPKH-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of His6-tagged p97 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ATPase activity measured after 60 mins by biomol green reagent based assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 5.16, HBA 4, HBD 2, PSA 66.91, QED 0.48
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc4ccccc4c3)c2c1
InChIKey: FHVUDXWQGAWJQR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn expressed in Escherichia coli C43 by radioactive phosphotransfer assay
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 340.39, ALogP 4.65, HBA 4, HBD 2, PSA 66.91, QED 0.53
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3cccc4ccccc34)c2c1
InChIKey: KQICINWXQDDNKT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn expressed in Escherichia coli C43 by radioactive phosphotransfer assay
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 340.39, ALogP 4.65, HBA 4, HBD 2, PSA 66.91, QED 0.53
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(NCc3cccc4ccccc34)c2c1
InChIKey: OPNZCZSYINPPOH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn expressed in Escherichia coli C43 by radioactive phosphotransfer assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 354.41, ALogP 4.52, HBA 4, HBD 2, PSA 66.91, QED 0.52
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(NCCc3ccccc3)c2c1
InChIKey: QEZUBDRQWSEEDR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn expressed in Escherichia coli C43 by radioactive phosphotransfer assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.38, ALogP 3.41, HBA 4, HBD 2, PSA 66.91, QED 0.68
Compound (SMILES): CCS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cn2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIKey: PKCJWAYWEDTWNN-ROUUACIJSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of factor 9a
Measurement: Ki > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 548, ALogP 2.5, HBA 7, HBD 2, PSA 130.47, QED 0.47
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)[C@H]1CN(CC(F)F)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: DVMCMTVFXINJGW-IRXDYDNUSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 519.91, ALogP 3.42, HBA 6, HBD 2, PSA 96.33, QED 0.5
Compound (SMILES): CC(C)N1C[C@H](C(=O)Nc2ccc(Cl)cn2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIKey: IIBIFVJQAPYTPR-OALUTQOASA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of factor 9a
Measurement: Ki > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 497.96, ALogP 3.56, HBA 6, HBD 2, PSA 96.33, QED 0.54
Compound (SMILES): COC(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cn2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIKey: PDKKUZJALFQAFX-IRXDYDNUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.91, ALogP 2.92, HBA 7, HBD 2, PSA 122.63, QED 0.54
Compound (SMILES): O=C1c2ccccc2C(=O)C1(O)O
InChIKey: FEMOMIGRRWSMCU-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta secretion by cell based assay
Measurement: IC50 = 776000 nM (pChEMBL 3.109999895095825)
Descriptors: MW 178.14, ALogP -0.25, HBA 4, HBD 2, PSA 74.6, QED 0.42
Compound (SMILES): c1ccc2c(Oc3nc(Nc4ccc(N5CCOCC5)cc4)c4ncn(C5CCCCC5)c4n3)cccc2c1
InChIKey: FYBHCRQFSFYWPY-UHFFFAOYSA-N
Target: Secretin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47872
Assay: Positive allosteric modulation of SCTR (unknown origin) expressed in CHO cells assessed as potentiation of SCT-induced cAMP production by measuring secretin EC50 at 1 uM incubated for 20 mins in presence of 1 uM SCT by Lance cAMP assay (Rvb = 7.77 +/- 0.116 No_unit)
Measurement: EC50 = 68.08 nM (pChEMBL 7.170000076293945)
Descriptors: MW 520.64, ALogP 6.86, HBA 8, HBD 1, PSA 77.33, QED 0.26
Compound (SMILES): O=C(O)/C=C/c1ccc2c(C(=O)c3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(O)cc3)sc2c1
InChIKey: IBSQBBOGPJGCFE-PJQLUOCWSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at human wild type ERbeta expressed in human HeLa cells co-expressing AP-1 assessed as inhibition of transactivation activity by luciferase reporter gene assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 527.64, ALogP 6.47, HBA 6, HBD 2, PSA 87.07, QED 0.19
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)O
InChIKey: WRGQSWVCFNIUNZ-KTKRTIGZSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CES2 in human liver microsomes assessed as reduction in substrate hydrolysis using fluorescein diacetate as substrate preincubated for 3 mins followed by substrate addition and measured after 20 mins by fluorescence analysis
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 436.53, ALogP 5.04, HBA 5, HBD 3, PSA 113.29, QED 0.11
Compound (SMILES): NC(=O)c1sc2c([N+](=O)[O-])cc(SC(F)(F)F)cc2[n+]1[O-]
InChIKey: IRJROIRFULTGIX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.28, ALogP 2.15, HBA 6, HBD 1, PSA 113.17, QED 0.3
Compound (SMILES): CC(C)N(c1cccc(N2CCN(C)CC2)c1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: ZHKSBEBKWSIVCL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4 receptor expressed in CHOKI cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 423.58, ALogP 4.2, HBA 4, HBD 0, PSA 43.86, QED 0.62
Compound (SMILES): CC(C)N(c1cccc(N2CCN(C)CC2)c1)S(=O)(=O)c1ccccc1
InChIKey: FUNLPOKPIPLUBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A expressed in CHOKI cells
Measurement: IC50 = 3399 nM (pChEMBL 5.46999979019165)
Descriptors: MW 373.52, ALogP 3.04, HBA 4, HBD 0, PSA 43.86, QED 0.81
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2ccco2)nc1-c1ccccc1
InChIKey: RGLCSVSNNAHOSL-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.38, ALogP 3.83, HBA 6, HBD 1, PSA 81.43, QED 0.71
Compound (SMILES): CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O
InChIKey: IFRGXKKQHBVPCQ-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Inhibition of GST-tagged dog GRP94 (69 to 337 residues) expressed in Escherichia coli BL21 (DE3) measured after 4 hrs by fluorescent polarization assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 409.53, ALogP 3.12, HBA 5, HBD 2, PSA 67.25, QED 0.81
Compound (SMILES): CCOC(=O)c1cn2c(-c3ccc(Cl)cc3Cl)c(CN)c(C)nc2n1
InChIKey: IXOXZCSVVMIYCV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA cleavage
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 379.25, ALogP 3.65, HBA 6, HBD 1, PSA 82.51, QED 0.7
Compound (SMILES): NCCNc1nc(-c2ccncc2)cc2cnccc12
InChIKey: OBRQLJITIRIMLQ-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of recombinant human PKCeta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 265.32, ALogP 2.06, HBA 5, HBD 2, PSA 76.72, QED 0.75
Compound (SMILES): c1cc(-c2cc3cnccc3c(N3CCNCC3)n2)ccn1
InChIKey: GVSRILDMSGVJTR-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of recombinant human PKCepsilon assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 291.36, ALogP 2.1, HBA 5, HBD 1, PSA 53.94, QED 0.78
Compound (SMILES): N#Cc1c(N)nc(N2CCCC2)c(C#N)c1-c1ccccc1
InChIKey: DQDILNDNGZRYFK-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 289.34, ALogP 2.67, HBA 5, HBD 1, PSA 89.73, QED 0.92
Compound (SMILES): N#Cc1c(N)nc(S)c(C#N)c1-c1ccccc1
InChIKey: KTPFGSXXUDJFFQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 252.3, ALogP 2.36, HBA 5, HBD 2, PSA 86.49, QED 0.76
Compound (SMILES): N#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2C2CCCC2)cc1Cl
InChIKey: XNULRSOGWPFPBL-REWPJTCUSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of N-terminal polyhistidine-tagged human NSD2 expressed in baculovirus infected insect cell using SAM as substrate preincubated for 20 mins followed by substrate addition measured after 1 hrs by hotspot assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 419.91, ALogP 5.26, HBA 4, HBD 1, PSA 76.69, QED 0.74
Compound (SMILES): CN(C)CCCc1c(/C=C2\C(=O)Nc3ccc(NS(=O)(=O)c4ccccc4)cc32)[nH]c2c1C(=O)CCC2
InChIKey: VMUAYDSPKYLLJV-XLNRJJMWSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R by radiometric method
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 518.64, ALogP 4.32, HBA 5, HBD 3, PSA 111.37, QED 0.38
Compound (SMILES): Cc1[nH]c2ccccc2c1CN1CCN(c2ccccn2)CC1
InChIKey: ZAXKSLQZANTESC-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 84010 nM (pChEMBL 4.079999923706055)
Descriptors: MW 306.41, ALogP 3.19, HBA 3, HBD 1, PSA 35.16, QED 0.81
Compound (SMILES): COC(=O)C1=C(Cn2ccnc2)NC(C)=C(C#N)C1c1ccc(F)cc1Cl
InChIKey: VKOYHMBQGJRYAN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.81, ALogP 3.29, HBA 6, HBD 1, PSA 79.94, QED 0.82
Compound (SMILES): COC(=O)C1=C(Cn2cccn2)NC(C)=C(C#N)C1c1ccc(F)cc1Cl
InChIKey: DSSRNDXICGBGMR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.81, ALogP 3.29, HBA 6, HBD 1, PSA 79.94, QED 0.82
Compound (SMILES): COC(=O)C1=C(Cn2cncn2)NC(C)=C(C#N)C1c1ccc(F)cc1Cl
InChIKey: MSXMGTMTOVJLOZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.8, ALogP 2.68, HBA 7, HBD 1, PSA 92.83, QED 0.81
Compound (SMILES): COC(=O)C1=C(Cn2cnnn2)NC(C)=C(C#N)C1c1ccc(F)cc1Cl
InChIKey: QWWNXNFWXOZGLJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.79, ALogP 2.08, HBA 8, HBD 1, PSA 105.72, QED 0.8
Compound (SMILES): COC(=O)C1=C(Cn2cnnn2)NC(C)=C(C#N)[C@H]1c1ccc(F)cc1Cl
InChIKey: QWWNXNFWXOZGLJ-OAHLLOKOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.79, ALogP 2.08, HBA 8, HBD 1, PSA 105.72, QED 0.8
Compound (SMILES): N#Cc1c[nH]c2c(C(=O)N3CCN(CCc4ccc(F)cc4)CC3)cccc12
InChIKey: AQRLDDAFYYAIJP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: PDSP Secondary Binding target: HTR2B - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1039.92 nM (pChEMBL 5.980000019073486)
Descriptors: MW 376.44, ALogP 3.18, HBA 3, HBD 1, PSA 63.13, QED 0.76
Compound (SMILES): CC[C@H]1C[C@@H]2C[C@H]3c4[nH]c5ccc(OC)cc5c4CC[N@@](C2)[C@@H]13
InChIKey: HSIBGVUMFOSJPD-CFDPKNGZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at recombinant alpha3beta4 nAChR in HEK293 cells by voltage-clamp based electrophysiological method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 310.44, ALogP 3.94, HBA 2, HBD 1, PSA 28.26, QED 0.91
Compound (SMILES): CN1CCN(c2cccc(N(CC3CC3)S(=O)(=O)c3ccc4ccccc4c3)c2)CC1
InChIKey: PLVZHOWVQHWPON-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 expressed in CHOKI cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.59, ALogP 4.2, HBA 4, HBD 0, PSA 43.86, QED 0.58
Compound (SMILES): CN1CCN(c2cccc(N(Cc3ccccc3)S(=O)(=O)c3ccc4ccccc4c3)c2)CC1
InChIKey: PVAHGORZNPASFQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 expressed in CHOKI cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.63, ALogP 4.99, HBA 4, HBD 0, PSA 43.86, QED 0.4
Compound (SMILES): CN1CCN(c2cccc(NS(=O)(=O)c3ccc4ccccc4c3)c2)CC1
InChIKey: VAEXXTRBLCNPTN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 expressed in CHOKI cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.5, ALogP 3.39, HBA 4, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): CC[C@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)OC(C)C)NC[C@@H](N)CS
InChIKey: PGOKBMWPBDRDGN-IBXSQZDTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: DRUGMATRIX: Dopamine D2L radioligand binding (ligand: [3H] Spiperone)
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 559.8, ALogP 1.75, HBA 9, HBD 4, PSA 136.82, QED 0.16
Compound (SMILES): O=C(CCc1cn(Cc2ccc(Cl)cc2)c2ccccc12)Nc1ccc([N+](=O)[O-])cc1
InChIKey: JJPXEFKUBDVJJP-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant TrkA after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.89, ALogP 5.82, HBA 4, HBD 1, PSA 77.17, QED 0.29
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CN[C@H]3CCC[C@@H]3OCc3ccccc3)c2s1
InChIKey: QTWVYUJFBIVOHT-SZMVWBNQSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at adrenergic beta2 receptor in human A431 cells assessed as elevation of cAMP level
Measurement: EC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 400.5, ALogP 3.06, HBA 6, HBD 4, PSA 94.58, QED 0.49
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccccc3)c2c1
InChIKey: JGWHILNNHLDARR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR expressed in baculovirus-infected Sf9 cells by radioactive phosphotransfer assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 290.33, ALogP 3.5, HBA 4, HBD 2, PSA 66.91, QED 0.72
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(-c4ccccc4)cc3)c2c1
InChIKey: YIBHNWMURVCPKH-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 in human HeLa cells assessed as reduction in proteasomal turnover of p97-dependent reporter substrate UbG76V-GFP incubated for 120 mins by luciferase reporter gene assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 366.42, ALogP 5.16, HBA 4, HBD 2, PSA 66.91, QED 0.48
Compound (SMILES): CCS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cn2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIKey: PKCJWAYWEDTWNN-ROUUACIJSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a
Measurement: Ki > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 548, ALogP 2.5, HBA 7, HBD 2, PSA 130.47, QED 0.47
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)[C@H]1CN(CC(F)F)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: DVMCMTVFXINJGW-IRXDYDNUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.91, ALogP 3.42, HBA 6, HBD 2, PSA 96.33, QED 0.5
Compound (SMILES): CC(C)N1C[C@H](C(=O)Nc2ccc(Cl)cn2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIKey: IIBIFVJQAPYTPR-OALUTQOASA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a
Measurement: Ki > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 497.96, ALogP 3.56, HBA 6, HBD 2, PSA 96.33, QED 0.54
Compound (SMILES): COC(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cn2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIKey: PDKKUZJALFQAFX-IRXDYDNUSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of factor 9a
Measurement: Ki > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 513.91, ALogP 2.92, HBA 7, HBD 2, PSA 122.63, QED 0.54
Compound (SMILES): O=C1c2ccccc2C(=O)C1(O)O
InChIKey: FEMOMIGRRWSMCU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 1190.6 nM (pChEMBL 5.920000076293945)
Descriptors: MW 178.14, ALogP -0.25, HBA 4, HBD 2, PSA 74.6, QED 0.42
Compound (SMILES): c1ccc2c(Oc3nc(Nc4ccc(N5CCOCC5)cc4)c4ncn(C5CCCCC5)c4n3)cccc2c1
InChIKey: FYBHCRQFSFYWPY-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Agonist activity at SMO receptor (unknown origin)
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 520.64, ALogP 6.86, HBA 8, HBD 1, PSA 77.33, QED 0.26
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)O
InChIKey: WRGQSWVCFNIUNZ-KTKRTIGZSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 436.53, ALogP 5.04, HBA 5, HBD 3, PSA 113.29, QED 0.11
Compound (SMILES): NC(=O)c1sc2c([N+](=O)[O-])cc(SC(F)(F)F)cc2[n+]1[O-]
InChIKey: IRJROIRFULTGIX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of SAPK2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.28, ALogP 2.15, HBA 6, HBD 1, PSA 113.17, QED 0.3
Compound (SMILES): CC(C)N(c1cccc(N2CCN(C)CC2)c1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: ZHKSBEBKWSIVCL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 expressed in CHOKI cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.58, ALogP 4.2, HBA 4, HBD 0, PSA 43.86, QED 0.62
Compound (SMILES): CC(C)N(c1cccc(N2CCN(C)CC2)c1)S(=O)(=O)c1ccccc1
InChIKey: FUNLPOKPIPLUBX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 expressed in CHOKI cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.52, ALogP 3.04, HBA 4, HBD 0, PSA 43.86, QED 0.81
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2ccco2)nc1-c1ccccc1
InChIKey: RGLCSVSNNAHOSL-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.38, ALogP 3.83, HBA 6, HBD 1, PSA 81.43, QED 0.71
Compound (SMILES): CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O
InChIKey: IFRGXKKQHBVPCQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin) assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 409.53, ALogP 3.12, HBA 5, HBD 2, PSA 67.25, QED 0.81
Compound (SMILES): CCOC(=O)c1cn2c(-c3ccc(Cl)cc3Cl)c(CN)c(C)nc2n1
InChIKey: IXOXZCSVVMIYCV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 379.25, ALogP 3.65, HBA 6, HBD 1, PSA 82.51, QED 0.7
Compound (SMILES): NCCNc1nc(-c2ccncc2)cc2cnccc12
InChIKey: OBRQLJITIRIMLQ-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of recombinant human PKCtheta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 265.32, ALogP 2.06, HBA 5, HBD 2, PSA 76.72, QED 0.75
Compound (SMILES): c1cc(-c2cc3cnccc3c(N3CCNCC3)n2)ccn1
InChIKey: GVSRILDMSGVJTR-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of recombinant human PKCeta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 291.36, ALogP 2.1, HBA 5, HBD 1, PSA 53.94, QED 0.78
Compound (SMILES): N#Cc1c(N)nc(N2CCCC2)c(C#N)c1-c1ccccc1
InChIKey: DQDILNDNGZRYFK-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Negative allosteric modulation of A2AR (unknown origin) expressed in CHO cells in presence of adenosine by CamBio assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 289.34, ALogP 2.67, HBA 5, HBD 1, PSA 89.73, QED 0.92
Compound (SMILES): N#Cc1c(N)nc(S)c(C#N)c1-c1ccccc1
InChIKey: KTPFGSXXUDJFFQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 252.3, ALogP 2.36, HBA 5, HBD 2, PSA 86.49, QED 0.76
Compound (SMILES): N#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2C2CCCC2)cc1Cl
InChIKey: XNULRSOGWPFPBL-REWPJTCUSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-36 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L73
Assay: Inhibition of N-terminal polyhistidine-tagged recombinant human NSD1 (1538 to 2696 residues) expressed in baculovirus infected insect cell using SAM as substrate preincubated for 20 mins followed by substrate addition measured after 1 hrs by hotspot assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 419.91, ALogP 5.26, HBA 4, HBD 1, PSA 76.69, QED 0.74
Compound (SMILES): N#Cc1c[nH]c2c(C(=O)N3CCN(CCc4ccc(F)cc4)CC3)cccc12
InChIKey: AQRLDDAFYYAIJP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: PDSP Secondary Binding target: HTR2C - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1472.65 nM (pChEMBL 5.829999923706055)
Descriptors: MW 376.44, ALogP 3.18, HBA 3, HBD 1, PSA 63.13, QED 0.76
Compound (SMILES): CC[C@H]1C[C@@H]2C[C@H]3c4[nH]c5ccc(OC)cc5c4CC[N@@](C2)[C@@H]13
InChIKey: HSIBGVUMFOSJPD-CFDPKNGZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at alpha4beta2 nAChR in HEK293 cells by voltage-clamp based electrophysiological method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 310.44, ALogP 3.94, HBA 2, HBD 1, PSA 28.26, QED 0.91
Compound (SMILES): CN1CCN(c2cccc(N(CC3CC3)S(=O)(=O)c3ccc4ccccc4c3)c2)CC1
InChIKey: PLVZHOWVQHWPON-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4 receptor expressed in CHOKI cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.59, ALogP 4.2, HBA 4, HBD 0, PSA 43.86, QED 0.58
Compound (SMILES): CN1CCN(c2cccc(N(Cc3ccccc3)S(=O)(=O)c3ccc4ccccc4c3)c2)CC1
InChIKey: PVAHGORZNPASFQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4 receptor expressed in CHOKI cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.63, ALogP 4.99, HBA 4, HBD 0, PSA 43.86, QED 0.4
Compound (SMILES): CN1CCN(c2cccc(NS(=O)(=O)c3ccc4ccccc4c3)c2)CC1
InChIKey: VAEXXTRBLCNPTN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4 receptor expressed in CHOKI cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.5, ALogP 3.39, HBA 4, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): CC[C@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)OC(C)C)NC[C@@H](N)CS
InChIKey: PGOKBMWPBDRDGN-IBXSQZDTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: DRUGMATRIX: Dopamine D2L radioligand binding (ligand: [3H] Spiperone)
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 559.8, ALogP 1.75, HBA 9, HBD 4, PSA 136.82, QED 0.16
Compound (SMILES): O=C(NC(NC(=S)Nc1ccc(F)c([N+](=O)[O-])c1)C(Cl)(Cl)Cl)C(c1ccccc1)c1ccccc1
InChIKey: HLCDNLNLQNYZTK-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 555.85, ALogP 5.66, HBA 4, HBD 3, PSA 96.3, QED 0.11
Compound (SMILES): O=C(CCc1cn(Cc2ccc(Cl)cc2)c2ccccc12)Nc1ccc([N+](=O)[O-])cc1
InChIKey: JJPXEFKUBDVJJP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of recombinant YES after 1 hr
Measurement: IC50 = 38100 nM (pChEMBL 4.420000076293945)
Descriptors: MW 433.89, ALogP 5.82, HBA 4, HBD 1, PSA 77.17, QED 0.29
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CN[C@H]3CCC[C@@H]3OCc3ccccc3)c2s1
InChIKey: QTWVYUJFBIVOHT-SZMVWBNQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Activity at human D2R expressed in CHO cells by radiolabelled [35S]GTPgammaS assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.5, ALogP 3.06, HBA 6, HBD 4, PSA 94.58, QED 0.49
Compound (SMILES): CCS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cn2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIKey: PKCJWAYWEDTWNN-ROUUACIJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 548, ALogP 2.5, HBA 7, HBD 2, PSA 130.47, QED 0.47
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)[C@H]1CN(CC(F)F)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: DVMCMTVFXINJGW-IRXDYDNUSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of factor 9a
Measurement: Ki > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 519.91, ALogP 3.42, HBA 6, HBD 2, PSA 96.33, QED 0.5
Compound (SMILES): CC(C)N1C[C@H](C(=O)Nc2ccc(Cl)cn2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIKey: IIBIFVJQAPYTPR-OALUTQOASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 497.96, ALogP 3.56, HBA 6, HBD 2, PSA 96.33, QED 0.54
Compound (SMILES): COC(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cn2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIKey: PDKKUZJALFQAFX-IRXDYDNUSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a
Measurement: Ki > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 513.91, ALogP 2.92, HBA 7, HBD 2, PSA 122.63, QED 0.54
Compound (SMILES): O=C1c2ccccc2C(=O)C1(O)O
InChIKey: FEMOMIGRRWSMCU-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 178.14, ALogP -0.25, HBA 4, HBD 2, PSA 74.6, QED 0.42
Compound (SMILES): CC(C)N(c1cccc(N2CCN(C)CC2)c1)S(=O)(=O)c1ccccc1
InChIKey: FUNLPOKPIPLUBX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4 receptor expressed in CHOKI cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.52, ALogP 3.04, HBA 4, HBD 0, PSA 43.86, QED 0.81
Compound (SMILES): CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O
InChIKey: IFRGXKKQHBVPCQ-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Inhibition of GRP94 (unknown origin) incubated for 12 to 16 hrs by FP competition assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 409.53, ALogP 3.12, HBA 5, HBD 2, PSA 67.25, QED 0.81
Compound (SMILES): CCOC(=O)c1cn2c(-c3ccc(Cl)cc3Cl)c(CN)c(C)nc2n1
InChIKey: IXOXZCSVVMIYCV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 379.25, ALogP 3.65, HBA 6, HBD 1, PSA 82.51, QED 0.7
Compound (SMILES): NCCNc1nc(-c2ccncc2)cc2cnccc12
InChIKey: OBRQLJITIRIMLQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK-1 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 265.32, ALogP 2.06, HBA 5, HBD 2, PSA 76.72, QED 0.75
Compound (SMILES): c1cc(-c2cc3cnccc3c(N3CCNCC3)n2)ccn1
InChIKey: GVSRILDMSGVJTR-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of recombinant human PKCtheta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 291.36, ALogP 2.1, HBA 5, HBD 1, PSA 53.94, QED 0.78
Compound (SMILES): N#Cc1c(N)nc(N2CCCC2)c(C#N)c1-c1ccccc1
InChIKey: DQDILNDNGZRYFK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Negative allosteric modulation of A2A receptor (unknown origin) expressed in CHO cells assessed as inhibition of cAMP production preincubated for 6 mins by CamBio assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 289.34, ALogP 2.67, HBA 5, HBD 1, PSA 89.73, QED 0.92
Compound (SMILES): N#Cc1c(N)nc(S)c(C#N)c1-c1ccccc1
InChIKey: KTPFGSXXUDJFFQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 252.3, ALogP 2.36, HBA 5, HBD 2, PSA 86.49, QED 0.76
Compound (SMILES): N#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2C2CCCC2)cc1Cl
InChIKey: XNULRSOGWPFPBL-REWPJTCUSA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Inhibition of N-terminal GST-fused recombinant human NSD3 (1021 to 1322 residues) expressed in Escherichia coli using SAM as substrate preincubated for 20 mins followed by substrate addition measured after 1 hrs by hotspot assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 419.91, ALogP 5.26, HBA 4, HBD 1, PSA 76.69, QED 0.74
Compound (SMILES): N#Cc1c[nH]c2c(C(=O)N3CCN(CCc4ccc(F)cc4)CC3)cccc12
InChIKey: AQRLDDAFYYAIJP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: PDSP Secondary Binding target: HTR7 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 2387.81 nM (pChEMBL 5.619999885559082)
Descriptors: MW 376.44, ALogP 3.18, HBA 3, HBD 1, PSA 63.13, QED 0.76
Compound (SMILES): CC[C@H]1C[C@@H]2C[C@H]3c4[nH]c5ccc(OC)cc5c4CC[N@@](C2)[C@@H]13
InChIKey: HSIBGVUMFOSJPD-CFDPKNGZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChRs expressed in HEK293 cells assessed as inhibition of (+/-)-epibatidine-induced Ca+2 influx incubated for 5 mins by FLIPR analysis
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 310.44, ALogP 3.94, HBA 2, HBD 1, PSA 28.26, QED 0.91
Compound (SMILES): CC[C@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)OC(C)C)NC[C@@H](N)CS
InChIKey: PGOKBMWPBDRDGN-IBXSQZDTSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: DRUGMATRIX: Dopamine D3 radioligand binding (ligand: [3H] Spiperone)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 559.8, ALogP 1.75, HBA 9, HBD 4, PSA 136.82, QED 0.16
Compound (SMILES): O=C(NC(NC(=S)Nc1ccc(F)c([N+](=O)[O-])c1)C(Cl)(Cl)Cl)C(c1ccccc1)c1ccccc1
InChIKey: HLCDNLNLQNYZTK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 555.85, ALogP 5.66, HBA 4, HBD 3, PSA 96.3, QED 0.11
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)[C@H]1CN(CC(F)F)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: DVMCMTVFXINJGW-IRXDYDNUSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a
Measurement: Ki > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 519.91, ALogP 3.42, HBA 6, HBD 2, PSA 96.33, QED 0.5
Compound (SMILES): COC(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cn2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIKey: PDKKUZJALFQAFX-IRXDYDNUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 513.91, ALogP 2.92, HBA 7, HBD 2, PSA 122.63, QED 0.54
Compound (SMILES): O=C1c2ccccc2C(=O)C1(O)O
InChIKey: FEMOMIGRRWSMCU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 178.14, ALogP -0.25, HBA 4, HBD 2, PSA 74.6, QED 0.42