lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC[C@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)=C(O)O1
InChIKey: ZNXLNNNVJQDRJX-OUTSHDOLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of HIV protease
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 537.68, ALogP 5.65, HBA 7, HBD 2, PSA 110.52, QED 0.33
Compound (SMILES): COc1cc(C[C@H]2NCCc3cc(O)c(O)c(F)c32)cc(OC)c1OC
InChIKey: MKRDKFSQEPQZSX-GFCCVEGCSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibitory activity against U-46,619-induced responses in human platelet aggregation (Thromboxane A2 alpha receptor)
Measurement: IC50 = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 363.39, ALogP 2.69, HBA 6, HBD 3, PSA 80.18, QED 0.71
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@H](C(=O)O)NC(=O)N(C)[C@@H](O)NC1=O
InChIKey: OZDREFLNGRGSTR-GGCOEFQOSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity towards human Somatostatin receptor type 5 using 125I-[Leu,DTrp,Tyr]SRIF-28 as radioligand
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1034.23
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)N[C@@H](O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: AMSSXMFYNJXXDJ-UFNOXYSZSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity towards human Somatostatin receptor type 5 using 125I-[Leu,DTrp,Tyr]SRIF-28 as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1124.31
Compound (SMILES): C[C@@H]1O[C@H]([C@H]2CCC[N+]2(C)C)C[S@+]1[O-].[I-]
InChIKey: PUJOJSPRKCGQLP-LUQVCMFFSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to cloned human muscarinic M5 receptor expressed in CHO cells
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 218.34, ALogP 0.72, HBA 2, HBD 0, PSA 32.29, QED 0.48
Compound (SMILES): C[C@H]1O[C@@H]([C@@H]2CCC[N+]2(C)C)C[S@@+]1[O-].[I-]
InChIKey: PUJOJSPRKCGQLP-DFGQEVQKSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to cloned human muscarinic M1 receptor expressed in CHO cells
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 218.34, ALogP 0.72, HBA 2, HBD 0, PSA 32.29, QED 0.48
Compound (SMILES): C[C@H]1O[C@@H]([C@@H]2CCCN2C)C[S@@+]1[O-]
InChIKey: FXAMBWMILDAFOW-NMSKTSORSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to cloned human muscarinic M5 receptor expressed in CHO cells
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 203.31, ALogP 0.57, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): C[C@@H]1O[C@H]([C@@H]2CCC[N+]2(C)C)C[S@@+]1[O-].[I-]
InChIKey: PUJOJSPRKCGQLP-VQSDNHQRSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to cloned human muscarinic M5 receptor expressed in CHO cells
Measurement: Ki = 33884.42 nM (pChEMBL 4.46999979019165)
Descriptors: MW 218.34, ALogP 0.72, HBA 2, HBD 0, PSA 32.29, QED 0.48
Compound (SMILES): Cl.c1ccc([C@H]2CN3CCC[C@H]3c3ccccc32)cc1
InChIKey: YXFYPWNHKYOINK-URBRKQAFSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine (NE) into rat brain synaptosomes
Measurement: Ki = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 249.36, ALogP 3.97, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CCOC(=O)[C@@H](c1ccccc1)[C@@H]1CCCCN1.Cl
InChIKey: ZNSNAOXTBUHNKX-IODNYQNNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human Serotonin transporter expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 247.34, ALogP 2.48, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): Cl.NC[C@H]1C[C@]1(F)c1ccccc1
InChIKey: XLYGPIRTEGQMPH-UXQCFNEQSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human unedited 5HT2C receptor isoform INI expressed in Flp-In-293 cells assessed as increase in calcium influx measured for 300 secs by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 165.21, ALogP 1.83, HBA 1, HBD 1, PSA 26.02, QED 0.71
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CC(O)c4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: WOAZCBPWCCREDO-GWHCSZKWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against Human recombinant Adenosine A3 receptor stably transfected in CHO cells using [3H]NECA as radioligand
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 438.44, ALogP -0.75, HBA 10, HBD 5, PSA 168.64, QED 0.33
Compound (SMILES): COc1cc(OC)cc(C(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ccccc2C)c1
InChIKey: BUHVIAUBTBOHAG-FOYDDCNASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at adenosine A1 receptor from rat brain membranes by [3H]N6-cyclohexyladenosine displacement.
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 521.57, ALogP 2.01, HBA 11, HBD 4, PSA 144.01, QED 0.26
Compound (SMILES): O=C(Cc1cc(O)[nH]n1)N/N=C/C=C/c1ccccc1
InChIKey: FYVVJTZSEOXUIW-DUEVJXGLSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 270.29, ALogP 1.47, HBA 4, HBD 3, PSA 90.37, QED 0.57
Compound (SMILES): C(=N/Nc1nc(-c2ccccc2)cs1)\c1ccncc1
InChIKey: MDQRZVTXYYTTLF-LICLKQGHSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 280.36, ALogP 3.65, HBA 5, HBD 1, PSA 50.17, QED 0.59
Compound (SMILES): C/C(=N\NC(=O)c1cccc2ccccc12)c1ccccn1
InChIKey: RUSKBXHCDOTPQX-DEDYPNTBSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 4529 nM (pChEMBL 5.340000152587891)
Descriptors: MW 289.34, ALogP 3.39, HBA 3, HBD 1, PSA 54.35, QED 0.59
Compound (SMILES): Clc1ccc(Sc2ccc(/C=N/n3cnnc3)o2)cc1
InChIKey: ISUIGAVIOQMGCY-REZTVBANSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 304.76, ALogP 3.56, HBA 6, HBD 0, PSA 56.21, QED 0.69
Compound (SMILES): C/C(=N\NC(=O)c1ccc(Cl)c(Cl)c1)c1ccccn1
InChIKey: QDXMFCZLMYCHCL-GIJQJNRQSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 308.17, ALogP 3.54, HBA 3, HBD 1, PSA 54.35, QED 0.7
Compound (SMILES): C(=N/n1cnnc1)\c1cccc(OCCOc2ccccc2)c1
InChIKey: UWUUPMGADYENFH-UDWIEESQSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 308.34, ALogP 2.62, HBA 6, HBD 0, PSA 61.53, QED 0.5
Compound (SMILES): Cc1ccc(O)c(/C=N/NC(=O)c2[nH]ncc2Br)c1
InChIKey: RVNCSNANHTUCQA-LHHJGKSTSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 323.15, ALogP 1.95, HBA 4, HBD 3, PSA 90.37, QED 0.6
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccccc2Cl)o1)c1ccccc1
InChIKey: AVZUMYQYDQLHFF-UDWIEESQSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 324.77, ALogP 4.36, HBA 3, HBD 1, PSA 54.6, QED 0.57
Compound (SMILES): C/C(=N\N1C(=O)c2ccccc2NC1c1ccco1)c1ccccc1O
InChIKey: ZPWJWOWWNGHPGK-LPYMAVHISA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 347.37, ALogP 3.98, HBA 5, HBD 2, PSA 78.07, QED 0.7
Compound (SMILES): O=C(N/N=C/c1cc(Cl)ccc1O)c1ccccc1Br
InChIKey: JPRKZUOLLPBRCW-CAOOACKPSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 353.6, ALogP 3.57, HBA 3, HBD 2, PSA 61.69, QED 0.65
Compound (SMILES): CCOC(=O)Cn1/c(=N/C(=O)CSC(C)=O)sc2ccccc21
InChIKey: VYJDSGGWNDUJBA-NXVVXOECSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.44, ALogP 1.97, HBA 7, HBD 0, PSA 77.73, QED 0.77
Compound (SMILES): Cc1cn([C@@H]2C[C@@H](F)[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: UNKRRBWXJZNMAN-CSMHCCOUSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Compound was evaluated for the inhibition of cellular DNA polymerase (beta)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 484.16, ALogP -0.19, HBA 10, HBD 5, PSA 223.91, QED 0.3
Compound (SMILES): O=c1ccn([C@@H]2C[C@@H](F)[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1
InChIKey: VVPGYVUQJIIYAD-CHKWXVPMSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Compound was evaluated for the inhibition of cellular DNA polymerase (alpha)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.13, ALogP -0.49, HBA 10, HBD 5, PSA 223.91, QED 0.3
Compound (SMILES): Nc1ccn([C@@H]2C[C@@H](F)[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1
InChIKey: MJSJIZBGQQEKDP-CHKWXVPMSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for 50% inhibition of HIV-RT (HIV reverse transcriptase)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 469.15, ALogP -0.21, HBA 11, HBD 5, PSA 229.96, QED 0.31
Compound (SMILES): O=C(O)C1Cc2c(O)noc2CN1
InChIKey: QOFAMUTZWHXYLI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H[SYM2081 from rat recombinant GluK2(VCR)a expressed in sS9 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 184.15, ALogP -0.52, HBA 5, HBD 3, PSA 95.59, QED 0.54
Compound (SMILES): CCCC[C@@H](CC(=O)NO)S(=O)(=O)c1ccccc1
InChIKey: TUUMURVUDGZZQZ-LBPRGKRZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 285.37, ALogP 1.91, HBA 4, HBD 2, PSA 83.47, QED 0.59
Compound (SMILES): CCC[C@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)=C(O)O1
InChIKey: ZNXLNNNVJQDRJX-OUTSHDOLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of HIV protease
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 537.68, ALogP 5.65, HBA 7, HBD 2, PSA 110.52, QED 0.33
Compound (SMILES): Cl.c1ccc([C@H]2CN3CCC[C@H]3c3ccccc32)cc1
InChIKey: YXFYPWNHKYOINK-URBRKQAFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin (5-HT) uptake into rat brain synaptosomes
Measurement: Ki = 4809 nM (pChEMBL 5.320000171661377)
Descriptors: MW 249.36, ALogP 3.97, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CCOC(=O)[C@@H](c1ccccc1)[C@@H]1CCCCN1.Cl
InChIKey: ZNSNAOXTBUHNKX-IODNYQNNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake in HEK293 cells expressing human dopamine transporter
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 247.34, ALogP 2.48, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CC(O)c4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: WOAZCBPWCCREDO-GWHCSZKWSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Receptor-stimulated activity in CHO cells stably transfected with Human recombinant Adenosine A2B receptor using [3H]NECA as radioligand
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 438.44, ALogP -0.75, HBA 10, HBD 5, PSA 168.64, QED 0.33
Compound (SMILES): COc1cc(OC)cc(C(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ccccc2C)c1
InChIKey: BUHVIAUBTBOHAG-FOYDDCNASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at adenosine A1 receptor from rat brain membranes by [3H]N6-cyclohexyladenosine displacement.
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 521.57, ALogP 2.01, HBA 11, HBD 4, PSA 144.01, QED 0.26
Compound (SMILES): O=C(Cc1cc(O)[nH]n1)N/N=C/C=C/c1ccccc1
InChIKey: FYVVJTZSEOXUIW-DUEVJXGLSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 270.29, ALogP 1.47, HBA 4, HBD 3, PSA 90.37, QED 0.57
Compound (SMILES): C(=N/Nc1nc(-c2ccccc2)cs1)\c1ccncc1
InChIKey: MDQRZVTXYYTTLF-LICLKQGHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 280.36, ALogP 3.65, HBA 5, HBD 1, PSA 50.17, QED 0.59
Compound (SMILES): C/C(=N\NC(=O)c1cccc2ccccc12)c1ccccn1
InChIKey: RUSKBXHCDOTPQX-DEDYPNTBSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  7246 nM (pChEMBL 5.139999866485596)
Descriptors: MW 289.34, ALogP 3.39, HBA 3, HBD 1, PSA 54.35, QED 0.59
Compound (SMILES): Clc1ccc(Sc2ccc(/C=N/n3cnnc3)o2)cc1
InChIKey: ISUIGAVIOQMGCY-REZTVBANSA-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 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 304.76, ALogP 3.56, HBA 6, HBD 0, PSA 56.21, QED 0.69
Compound (SMILES): C/C(=N\NC(=O)c1ccc(Cl)c(Cl)c1)c1ccccn1
InChIKey: QDXMFCZLMYCHCL-GIJQJNRQSA-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 308.17, ALogP 3.54, HBA 3, HBD 1, PSA 54.35, QED 0.7
Compound (SMILES): C(=N/n1cnnc1)\c1cccc(OCCOc2ccccc2)c1
InChIKey: UWUUPMGADYENFH-UDWIEESQSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 308.34, ALogP 2.62, HBA 6, HBD 0, PSA 61.53, QED 0.5
Compound (SMILES): Cc1ccc(O)c(/C=N/NC(=O)c2[nH]ncc2Br)c1
InChIKey: RVNCSNANHTUCQA-LHHJGKSTSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 323.15, ALogP 1.95, HBA 4, HBD 3, PSA 90.37, QED 0.6
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccccc2Cl)o1)c1ccccc1
InChIKey: AVZUMYQYDQLHFF-UDWIEESQSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 324.77, ALogP 4.36, HBA 3, HBD 1, PSA 54.6, QED 0.57
Compound (SMILES): C/C(=N\N1C(=O)c2ccccc2NC1c1ccco1)c1ccccc1O
InChIKey: ZPWJWOWWNGHPGK-LPYMAVHISA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 347.37, ALogP 3.98, HBA 5, HBD 2, PSA 78.07, QED 0.7
Compound (SMILES): O=C(N/N=C/c1cc(Cl)ccc1O)c1ccccc1Br
InChIKey: JPRKZUOLLPBRCW-CAOOACKPSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 353.6, ALogP 3.57, HBA 3, HBD 2, PSA 61.69, QED 0.65
Compound (SMILES): CCOC(=O)Cn1/c(=N/C(=O)CSC(C)=O)sc2ccccc21
InChIKey: VYJDSGGWNDUJBA-NXVVXOECSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 352.44, ALogP 1.97, HBA 7, HBD 0, PSA 77.73, QED 0.77
Compound (SMILES): Cc1cn([C@@H]2C[C@@H](F)[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: UNKRRBWXJZNMAN-CSMHCCOUSA-N
Target: DNA polymerase subunit gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54098
Assay: Compound was evaluated for the inhibition of cellular DNA polymerase (gamma)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 484.16, ALogP -0.19, HBA 10, HBD 5, PSA 223.91, QED 0.3
Compound (SMILES): O=c1ccn([C@@H]2C[C@@H](F)[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1
InChIKey: VVPGYVUQJIIYAD-CHKWXVPMSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Compound was evaluated for the inhibition of cellular DNA polymerase (beta)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.13, ALogP -0.49, HBA 10, HBD 5, PSA 223.91, QED 0.3
Compound (SMILES): Nc1ccn([C@@H]2C[C@@H](F)[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1
InChIKey: MJSJIZBGQQEKDP-CHKWXVPMSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Compound was evaluated for 50% inhibition of DHBV DNA polymerase (duck hepatitis B virus)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 469.15, ALogP -0.21, HBA 11, HBD 5, PSA 229.96, QED 0.31
Compound (SMILES): O=C(O)C1Cc2c(O)noc2CN1
InChIKey: QOFAMUTZWHXYLI-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]AMPA from GluA2-S1S2 receptor
Measurement: Ki = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 184.15, ALogP -0.52, HBA 5, HBD 3, PSA 95.59, QED 0.54
Compound (SMILES): CCCC[C@@H](CC(=O)NO)S(=O)(=O)c1ccccc1
InChIKey: TUUMURVUDGZZQZ-LBPRGKRZSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of matrilysin, Matrix metalloprotease-7
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 285.37, ALogP 1.91, HBA 4, HBD 2, PSA 83.47, QED 0.59
Compound (SMILES): CCC[C@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)=C(O)O1
InChIKey: ZNXLNNNVJQDRJX-OUTSHDOLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of HIV protease
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 537.68, ALogP 5.65, HBA 7, HBD 2, PSA 110.52, QED 0.33
Compound (SMILES): CCOC(=O)[C@@H](c1ccccc1)[C@@H]1CCCCN1.Cl
InChIKey: ZNSNAOXTBUHNKX-IODNYQNNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]-RTI-55 from Dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 247.34, ALogP 2.48, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): Cl.NC[C@H]1C[C@]1(F)c1ccccc1
InChIKey: XLYGPIRTEGQMPH-UXQCFNEQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5HT2A receptor expressed in Flp-In-293 cells assessed as increase in calcium influx measured for 300 secs by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 165.21, ALogP 1.83, HBA 1, HBD 1, PSA 26.02, QED 0.71
Compound (SMILES): COc1cc(OC)cc(C(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ccccc2C)c1
InChIKey: BUHVIAUBTBOHAG-FOYDDCNASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for HA-tagged wild type human Adenosine A2A receptor (WT) using [3H]CGS-21680 as radioligand expressed in COS-7 cells
Measurement: Ki = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 521.57, ALogP 2.01, HBA 11, HBD 4, PSA 144.01, QED 0.26
Compound (SMILES): O=C(Cc1cc(O)[nH]n1)N/N=C/C=C/c1ccccc1
InChIKey: FYVVJTZSEOXUIW-DUEVJXGLSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 270.29, ALogP 1.47, HBA 4, HBD 3, PSA 90.37, QED 0.57
Compound (SMILES): C(=N/Nc1nc(-c2ccccc2)cs1)\c1ccncc1
InChIKey: MDQRZVTXYYTTLF-LICLKQGHSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 280.36, ALogP 3.65, HBA 5, HBD 1, PSA 50.17, QED 0.59
Compound (SMILES): C/C(=N\NC(=O)c1cccc2ccccc12)c1ccccn1
InChIKey: RUSKBXHCDOTPQX-DEDYPNTBSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 289.34, ALogP 3.39, HBA 3, HBD 1, PSA 54.35, QED 0.59
Compound (SMILES): Clc1ccc(Sc2ccc(/C=N/n3cnnc3)o2)cc1
InChIKey: ISUIGAVIOQMGCY-REZTVBANSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 304.76, ALogP 3.56, HBA 6, HBD 0, PSA 56.21, QED 0.69
Compound (SMILES): C/C(=N\NC(=O)c1ccc(Cl)c(Cl)c1)c1ccccn1
InChIKey: QDXMFCZLMYCHCL-GIJQJNRQSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID485352, AID488822, AID488842, AID488935]
Measurement: EC50 > 31500 nM (pChEMBL 4.501999855041504)
Descriptors: MW 308.17, ALogP 3.54, HBA 3, HBD 1, PSA 54.35, QED 0.7
Compound (SMILES): C(=N/n1cnnc1)\c1cccc(OCCOc2ccccc2)c1
InChIKey: UWUUPMGADYENFH-UDWIEESQSA-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 308.34, ALogP 2.62, HBA 6, HBD 0, PSA 61.53, QED 0.5
Compound (SMILES): Cc1ccc(O)c(/C=N/NC(=O)c2[nH]ncc2Br)c1
InChIKey: RVNCSNANHTUCQA-LHHJGKSTSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 323.15, ALogP 1.95, HBA 4, HBD 3, PSA 90.37, QED 0.6
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccccc2Cl)o1)c1ccccc1
InChIKey: AVZUMYQYDQLHFF-UDWIEESQSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 324.77, ALogP 4.36, HBA 3, HBD 1, PSA 54.6, QED 0.57
Compound (SMILES): C/C(=N\N1C(=O)c2ccccc2NC1c1ccco1)c1ccccc1O
InChIKey: ZPWJWOWWNGHPGK-LPYMAVHISA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 347.37, ALogP 3.98, HBA 5, HBD 2, PSA 78.07, QED 0.7
Compound (SMILES): O=C(N/N=C/c1cc(Cl)ccc1O)c1ccccc1Br
InChIKey: JPRKZUOLLPBRCW-CAOOACKPSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 30810 nM (pChEMBL 4.510000228881836)
Descriptors: MW 353.6, ALogP 3.57, HBA 3, HBD 2, PSA 61.69, QED 0.65
Compound (SMILES): O=c1ccn([C@@H]2C[C@@H](F)[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1
InChIKey: VVPGYVUQJIIYAD-CHKWXVPMSA-N
Target: DNA polymerase subunit gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54098
Assay: Compound was evaluated for the inhibition of cellular DNA polymerase (gamma)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.13, ALogP -0.49, HBA 10, HBD 5, PSA 223.91, QED 0.3
Compound (SMILES): Nc1ccn([C@@H]2C[C@@H](F)[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1
InChIKey: MJSJIZBGQQEKDP-CHKWXVPMSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Compound was evaluated for the inhibition of cellular DNA polymerase (beta)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 469.15, ALogP -0.21, HBA 11, HBD 5, PSA 229.96, QED 0.31
Compound (SMILES): O=C(O)C1Cc2c(O)noc2CN1
InChIKey: QOFAMUTZWHXYLI-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Agonist activity at rat recombinant GluA2(Q)i expressed in Xenopus laevis oocytes by two-electrode voltage clamp assay
Measurement: EC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 184.15, ALogP -0.52, HBA 5, HBD 3, PSA 95.59, QED 0.54
Compound (SMILES): CCCC[C@@H](CC(=O)NO)S(=O)(=O)c1ccccc1
InChIKey: TUUMURVUDGZZQZ-LBPRGKRZSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human Matrix metalloprotease-12
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 285.37, ALogP 1.91, HBA 4, HBD 2, PSA 83.47, QED 0.59
Compound (SMILES): C[C@H]1O[C@@H]([C@@H]2CCC[N+]2(C)C)C[S@@+]1[O-].[I-]
InChIKey: PUJOJSPRKCGQLP-DFGQEVQKSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to cloned human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 28840.32 nM (pChEMBL 4.539999961853027)
Descriptors: MW 218.34, ALogP 0.72, HBA 2, HBD 0, PSA 32.29, QED 0.48
Compound (SMILES): CCOC(=O)[C@@H](c1ccccc1)[C@@H]1CCCCN1.Cl
InChIKey: ZNSNAOXTBUHNKX-IODNYQNNSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake in HEK293 cells expressing human norepinephrine transporter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 247.34, ALogP 2.48, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): COc1cc(OC)cc(C(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ccccc2C)c1
InChIKey: BUHVIAUBTBOHAG-FOYDDCNASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for HA-tagged mutant human Adenosine A2A receptor (V84L), using [3H]CGS-21680 as radioligand expressed in COS-7 cells
Measurement: Ki = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 521.57, ALogP 2.01, HBA 11, HBD 4, PSA 144.01, QED 0.26
Compound (SMILES): O=C(Cc1cc(O)[nH]n1)N/N=C/C=C/c1ccccc1
InChIKey: FYVVJTZSEOXUIW-DUEVJXGLSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 270.29, ALogP 1.47, HBA 4, HBD 3, PSA 90.37, QED 0.57
Compound (SMILES): Clc1ccc(Sc2ccc(/C=N/n3cnnc3)o2)cc1
InChIKey: ISUIGAVIOQMGCY-REZTVBANSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.76, ALogP 3.56, HBA 6, HBD 0, PSA 56.21, QED 0.69
Compound (SMILES): C/C(=N\NC(=O)c1ccc(Cl)c(Cl)c1)c1ccccn1
InChIKey: QDXMFCZLMYCHCL-GIJQJNRQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2136, AID2285, AID2495, AID434981, AID463105, AID488826, AID488935]
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 308.17, ALogP 3.54, HBA 3, HBD 1, PSA 54.35, QED 0.7
Compound (SMILES): C(=N/n1cnnc1)\c1cccc(OCCOc2ccccc2)c1
InChIKey: UWUUPMGADYENFH-UDWIEESQSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 308.34, ALogP 2.62, HBA 6, HBD 0, PSA 61.53, QED 0.5
Compound (SMILES): Cc1ccc(O)c(/C=N/NC(=O)c2[nH]ncc2Br)c1
InChIKey: RVNCSNANHTUCQA-LHHJGKSTSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 323.15, ALogP 1.95, HBA 4, HBD 3, PSA 90.37, QED 0.6
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccccc2Cl)o1)c1ccccc1
InChIKey: AVZUMYQYDQLHFF-UDWIEESQSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 324.77, ALogP 4.36, HBA 3, HBD 1, PSA 54.6, QED 0.57
Compound (SMILES): C/C(=N\N1C(=O)c2ccccc2NC1c1ccco1)c1ccccc1O
InChIKey: ZPWJWOWWNGHPGK-LPYMAVHISA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 347.37, ALogP 3.98, HBA 5, HBD 2, PSA 78.07, QED 0.7
Compound (SMILES): Nc1ccn([C@@H]2C[C@@H](F)[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1
InChIKey: MJSJIZBGQQEKDP-CHKWXVPMSA-N
Target: DNA polymerase subunit gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54098
Assay: Compound was evaluated for the inhibition of cellular DNA polymerase (gamma)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 469.15, ALogP -0.21, HBA 11, HBD 5, PSA 229.96, QED 0.31
Compound (SMILES): O=C(O)C1Cc2c(O)noc2CN1
InChIKey: QOFAMUTZWHXYLI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H[SYM2081 from rat recombinant GluK3a expressed in sS9 cells
Measurement: Ki = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 184.15, ALogP -0.52, HBA 5, HBD 3, PSA 95.59, QED 0.54
Compound (SMILES): C[C@H]1O[C@@H]([C@@H]2CCC[N+]2(C)C)C[S@@+]1[O-].[I-]
InChIKey: PUJOJSPRKCGQLP-DFGQEVQKSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to cloned human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 81283.05 nM (pChEMBL 4.090000152587891)
Descriptors: MW 218.34, ALogP 0.72, HBA 2, HBD 0, PSA 32.29, QED 0.48
Compound (SMILES): CCOC(=O)[C@@H](c1ccccc1)[C@@H]1CCCCN1.Cl
InChIKey: ZNSNAOXTBUHNKX-IODNYQNNSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human Norepinephrine transporter expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 247.34, ALogP 2.48, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): COc1cc(OC)cc(C(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ccccc2C)c1
InChIKey: BUHVIAUBTBOHAG-FOYDDCNASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for HA-tagged mutant human Adenosine A2A receptor (H250N) using [3H]-CGS-21,680 as radioligand expressed in COS-7 cells
Measurement: Ki = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 521.57, ALogP 2.01, HBA 11, HBD 4, PSA 144.01, QED 0.26
Compound (SMILES): O=C(Cc1cc(O)[nH]n1)N/N=C/C=C/c1ccccc1
InChIKey: FYVVJTZSEOXUIW-DUEVJXGLSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 270.29, ALogP 1.47, HBA 4, HBD 3, PSA 90.37, QED 0.57
Compound (SMILES): C/C(=N\NC(=O)c1ccc(Cl)c(Cl)c1)c1ccccn1
InChIKey: QDXMFCZLMYCHCL-GIJQJNRQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID488822, AID488842, AID488935]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 308.17, ALogP 3.54, HBA 3, HBD 1, PSA 54.35, QED 0.7
Compound (SMILES): Cc1ccc(O)c(/C=N/NC(=O)c2[nH]ncc2Br)c1
InChIKey: RVNCSNANHTUCQA-LHHJGKSTSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.15, ALogP 1.95, HBA 4, HBD 3, PSA 90.37, QED 0.6
Compound (SMILES): C[C@H]1O[C@@H]([C@@H]2CCC[N+]2(C)C)C[S@@+]1[O-].[I-]
InChIKey: PUJOJSPRKCGQLP-DFGQEVQKSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to cloned human muscarinic M4 receptor expressed in CHO cells
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 218.34, ALogP 0.72, HBA 2, HBD 0, PSA 32.29, QED 0.48
Compound (SMILES): CCOC(=O)[C@@H](c1ccccc1)[C@@H]1CCCCN1.Cl
InChIKey: ZNSNAOXTBUHNKX-IODNYQNNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake in HEK293 cells expressing human serotonin transporter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 247.34, ALogP 2.48, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): COc1cc(OC)cc(C(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ccccc2C)c1
InChIKey: BUHVIAUBTBOHAG-FOYDDCNASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]CHA as radioligand
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 521.57, ALogP 2.01, HBA 11, HBD 4, PSA 144.01, QED 0.26
Compound (SMILES): O=C(Cc1cc(O)[nH]n1)N/N=C/C=C/c1ccccc1
InChIKey: FYVVJTZSEOXUIW-DUEVJXGLSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 270.29, ALogP 1.47, HBA 4, HBD 3, PSA 90.37, QED 0.57
Compound (SMILES): C/C(=N\NC(=O)c1ccc(Cl)c(Cl)c1)c1ccccn1
InChIKey: QDXMFCZLMYCHCL-GIJQJNRQSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  3027 nM (pChEMBL 5.519000053405762)
Descriptors: MW 308.17, ALogP 3.54, HBA 3, HBD 1, PSA 54.35, QED 0.7
Compound (SMILES): Cc1ccc(O)c(/C=N/NC(=O)c2[nH]ncc2Br)c1
InChIKey: RVNCSNANHTUCQA-LHHJGKSTSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 323.15, ALogP 1.95, HBA 4, HBD 3, PSA 90.37, QED 0.6
Compound (SMILES): CCOC(=O)[C@@H](c1ccccc1)[C@@H]1CCCCN1.Cl
InChIKey: ZNSNAOXTBUHNKX-IODNYQNNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human Serotonin transporter expressed in HEK293 cells
Measurement: IC50 > 9500 nM (pChEMBL 5.021999835968018)
Descriptors: MW 247.34, ALogP 2.48, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): O=C(Cc1cc(O)[nH]n1)N/N=C/C=C/c1ccccc1
InChIKey: FYVVJTZSEOXUIW-DUEVJXGLSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 270.29, ALogP 1.47, HBA 4, HBD 3, PSA 90.37, QED 0.57
Compound (SMILES): C/C(=N\NC(=O)c1ccc(Cl)c(Cl)c1)c1ccccn1
InChIKey: QDXMFCZLMYCHCL-GIJQJNRQSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 308.17, ALogP 3.54, HBA 3, HBD 1, PSA 54.35, QED 0.7
Compound (SMILES): Cc1ccc(O)c(/C=N/NC(=O)c2[nH]ncc2Br)c1
InChIKey: RVNCSNANHTUCQA-LHHJGKSTSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 323.15, ALogP 1.95, HBA 4, HBD 3, PSA 90.37, QED 0.6
Compound (SMILES): O=C(Cc1cc(O)[nH]n1)N/N=C/C=C/c1ccccc1
InChIKey: FYVVJTZSEOXUIW-DUEVJXGLSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 270.29, ALogP 1.47, HBA 4, HBD 3, PSA 90.37, QED 0.57
Compound (SMILES): C/C(=N\NC(=O)c1ccc(Cl)c(Cl)c1)c1ccccn1
InChIKey: QDXMFCZLMYCHCL-GIJQJNRQSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 308.17, ALogP 3.54, HBA 3, HBD 1, PSA 54.35, QED 0.7
Compound (SMILES): Cc1ccc(O)c(/C=N/NC(=O)c2[nH]ncc2Br)c1
InChIKey: RVNCSNANHTUCQA-LHHJGKSTSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 323.15, ALogP 1.95, HBA 4, HBD 3, PSA 90.37, QED 0.6
Compound (SMILES): C[C@H]1O[C@@H]([C@@H]2CCC[N+]2(C)C)C[S@@+]1[O-].[I-]
InChIKey: PUJOJSPRKCGQLP-DFGQEVQKSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to cloned human muscarinic M5 receptor expressed in CHO cells
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 218.34, ALogP 0.72, HBA 2, HBD 0, PSA 32.29, QED 0.48
Compound (SMILES): O=C(Cc1cc(O)[nH]n1)N/N=C/C=C/c1ccccc1
InChIKey: FYVVJTZSEOXUIW-DUEVJXGLSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 270.29, ALogP 1.47, HBA 4, HBD 3, PSA 90.37, QED 0.57
Compound (SMILES): Cc1ccc(O)c(/C=N/NC(=O)c2[nH]ncc2Br)c1
InChIKey: RVNCSNANHTUCQA-LHHJGKSTSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Mouse Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.15, ALogP 1.95, HBA 4, HBD 3, PSA 90.37, QED 0.6
Compound (SMILES): O=C(Cc1cc(O)[nH]n1)N/N=C/C=C/c1ccccc1
InChIKey: FYVVJTZSEOXUIW-DUEVJXGLSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 270.29, ALogP 1.47, HBA 4, HBD 3, PSA 90.37, QED 0.57
Compound (SMILES): Cc1ccc(O)c(/C=N/NC(=O)c2[nH]ncc2Br)c1
InChIKey: RVNCSNANHTUCQA-LHHJGKSTSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 323.15, ALogP 1.95, HBA 4, HBD 3, PSA 90.37, QED 0.6