lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C#N)ccc1-c1ccnc(NCc2n[nH]c3ncccc23)c1
InChIKey: CRMHIMZHDACTSU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of recombinant human ERG channel IKr expressed in CHO cells by patch clamp assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 340.39, ALogP 3.81, HBA 5, HBD 2, PSA 90.28, QED 0.59
Compound (SMILES): Cc1cc(C#N)ccc1-c1ccnc(NCc2n[nH]c3nc(F)ccc23)c1
InChIKey: ZBSBZEVAXLBBKU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of recombinant human ERG channel IKr expressed in CHO cells by patch clamp assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 358.38, ALogP 3.95, HBA 5, HBD 2, PSA 90.28, QED 0.54
Compound (SMILES): Cc1cc(C#N)ccc1-c1ccnc(NCc2n[nH]c3nc(N)ccc23)c1
InChIKey: BDFDDNBUMMBWBK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of recombinant human ERG channel IKr expressed in CHO cells by patch clamp assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 355.41, ALogP 3.39, HBA 6, HBD 3, PSA 116.3, QED 0.52
Compound (SMILES): Cc1cc(C#N)ccc1-c1ccnc(NCc2n[nH]c(-c3ccccc3)c2Cl)c1
InChIKey: JWUZWZAUNFHKOF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of recombinant human ERG channel IKr expressed in CHO cells by patch clamp assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 399.89, ALogP 5.58, HBA 4, HBD 2, PSA 77.39, QED 0.46
Compound (SMILES): Cc1cc(C#N)ccc1-c1ccnc(NCc2cc(-c3ccccn3)[nH]n2)c1
InChIKey: OLMXTAAQPGWESS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of recombinant human ERG channel IKr expressed in CHO cells by patch clamp assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 366.43, ALogP 4.33, HBA 5, HBD 2, PSA 90.28, QED 0.55
Compound (SMILES): Cc1cc(C#N)ccc1-c1ccnc(NCc2n[nH]c(-c3ccccn3)c2Cl)c1
InChIKey: ZATRYYVNXSDBII-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of recombinant human ERG channel IKr expressed in CHO cells by patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 400.87, ALogP 4.98, HBA 5, HBD 2, PSA 90.28, QED 0.49
Compound (SMILES): Cc1ccncc1-c1cccc2c1ncn2CC(F)(F)F
InChIKey: OFFVLUDFSIUVMI-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of CYP17A1 in human adrenal microsomes using [3H]-pregnenolone as substrate incubated for 90 mins by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 291.28, ALogP 3.97, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): CCOC(=O)[C@]12Cc3cc(C)ccc3[C@H]1N(C1CCCCC1)C(=O)c1cc(OC)ccc12
InChIKey: YEVHELZKHHPYFG-SQHAQQRYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  6320 nM (pChEMBL 5.198999881744385)
Descriptors: MW 433.55, ALogP 4.89, HBA 4, HBD 0, PSA 55.84, QED 0.64
Compound (SMILES): Cc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cccc(N6CCOCC6)c5)n4)cc3)n2)cn1
InChIKey: QDMXVKKPYBGIAS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin)
Measurement: Kd < 1000 nM (pChEMBL 6)
Descriptors: MW 490.57, ALogP 4.67, HBA 9, HBD 1, PSA 93.88, QED 0.37
Compound (SMILES): c1ccc(-c2ccc(CNc3nc(-c4ccccn4)nnc3-c3ccccc3)cc2)cc1
InChIKey: QNRODODTMXCRKU-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of human HIF1alpha expressed in DFX-induced human U2OS cells incubated for 30 mins prior to DFX-induction measured after overnight incubation by luciferase reporter gene assay in presence of 50 uM zinc
Measurement: EC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 415.5, ALogP 5.88, HBA 5, HBD 1, PSA 63.59, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)[N-]S(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O.[Na+]
InChIKey: GXYYUDQAGCVAGJ-HHGSPMIASA-M
Target: Non-structural protein 4b (SINGLE PROTEIN), Hepacivirus hominis
UniProt: F5B4I0
Assay: Inhibition of Hepatitis C virus genotype 6 NS4B
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 731.84, ALogP 3.14, HBA 9, HBD 3, PSA 180.52, QED 0.38
Compound (SMILES): C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12.Cl
InChIKey: VZQARNDJLLWXGL-CCHMMTNSSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 442.42, ALogP -0.44, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@H]12)c1ccco1.[Na+]
InChIKey: URDOHUPGIOGTKV-JTBFTWTJSA-M
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 424.39, ALogP -0.54, HBA 9, HBD 3, PSA 173.76, QED 0.3
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2.[Br-]
InChIKey: XMLNCADGRIEXPK-KUMOIWDRSA-M
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 304.41, ALogP 2.08, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): COC(=O)[C@@]1(C)CCCc2c1ccc1c2C(=O)C(=O)c2c(C)coc2-1
InChIKey: YFDKIHAZVQFLRC-FQEVSTJZSA-N
Target: EZH2/SUZ12/EED complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O75530
Assay: Inhibition of EZH2 histone methyltransferase activity in EZH2/SUZ12/EED protein complex (unknown origin) using histone H3 peptide/S-adenosylmethionine as substrate after 2 hrs by TR-FRET assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 338.36, ALogP 3.4, HBA 5, HBD 0, PSA 73.58, QED 0.59
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(C2CCCCC2)CC1
InChIKey: VSWSLQBTTUYKSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Activity at 5HT1A receptor
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 299.42, ALogP 3.3, HBA 3, HBD 1, PSA 41.03, QED 0.92
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(C2CCOCC2)CC1
InChIKey: SHKKFEWDVRVDFL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human muscarinic M2 receptor expressed in CHO cells coexpressing Galpha16 subunit assessed as intracellular calcium mobilization after 10 to 15 mins by FLIPR assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 301.39, ALogP 2.15, HBA 4, HBD 1, PSA 50.26, QED 0.92
Compound (SMILES): Cc1ccc2[nH]c(=O)n(C3CCN(C4CCOCC4)CC3)c2c1
InChIKey: YTAGXFHCBLRULY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human muscarinic M2 receptor expressed in CHO cells coexpressing Galpha16 subunit assessed as intracellular calcium mobilization after 10 to 15 mins by FLIPR assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 315.42, ALogP 2.45, HBA 4, HBD 1, PSA 50.26, QED 0.93
Compound (SMILES): CC1CCN([C@H](c2ccc(F)cc2)c2ccc([C@@H](C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1
InChIKey: ONYWALXTZFPKAS-XHCCPWGMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 499.55, ALogP 7.52, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): O=[N+]([O-])c1ccc2nc(COCc3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1
InChIKey: ZQPXNYLXYNRFNP-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Inhibition of rat ROMK1 expressed in HEK293 cells after 20 mins by Thallos-AM dye based fluorescence assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 368.31, ALogP 2.97, HBA 7, HBD 2, PSA 152.87, QED 0.39
Compound (SMILES): O=[N+]([O-])c1ccc(CCN2CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: GKZBQPSXHBJOPU-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of ROMK by electrophysiology assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 384.44, ALogP 2.91, HBA 6, HBD 0, PSA 92.76, QED 0.51
Compound (SMILES): COCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cnccc2c1=O
InChIKey: REXDQAIKTDDWAC-GOSISDBHSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human H1 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 412.92, ALogP 3.15, HBA 6, HBD 0, PSA 60.25, QED 0.6
Compound (SMILES): CCCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: YZAHEHXQIMZHAJ-HXUWFJFHSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human adrenergic alpha1A receptor expressed in rat fibroblasts by by plate-based calcium imaging
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 409.96, ALogP 4.91, HBA 4, HBD 0, PSA 38.13, QED 0.56
Compound (SMILES): COCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: KMFDXNUGIFDFHQ-LJQANCHMSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human adrenergic alpha1A receptor expressed in rat fibroblasts by by plate-based calcium imaging
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 411.93, ALogP 3.75, HBA 5, HBD 0, PSA 47.36, QED 0.59
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccncc2c1=O
InChIKey: RZBPSXCZVILRNE-MRXNPFEDSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at human adrenergic alpha1B receptor expressed in rat fibroblasts by by plate-based calcium imaging
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 368.87, ALogP 3.13, HBA 5, HBD 0, PSA 51.02, QED 0.71
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cnccc2c1=O
InChIKey: HRSYZRFBUGIVHN-MRXNPFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 368.87, ALogP 3.13, HBA 5, HBD 0, PSA 51.02, QED 0.71
Compound (SMILES): CCCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cnccc2c1=O
InChIKey: VFIDGXZRONKQBZ-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human H3 receptor expressed in CHO cells assessed as inhibition of histamine-induced GTPgamma[S] binding by scintillation proximity assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 410.95, ALogP 4.3, HBA 5, HBD 0, PSA 51.02, QED 0.58
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cccnc2c1=O
InChIKey: SXNOWQCFHNZUIX-MRXNPFEDSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity against human CHO cells H1 receptor at 100 nM after 30 mins by FLIPR assay
Measurement: Kd = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 368.87, ALogP 3.13, HBA 5, HBD 0, PSA 51.02, QED 0.71
Compound (SMILES): CCCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cccnc2c1=O
InChIKey: UXQVMDVKHFQOEU-LJQANCHMSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human adrenergic alpha1A receptor expressed in rat fibroblasts by by plate-based calcium imaging
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 410.95, ALogP 4.3, HBA 5, HBD 0, PSA 51.02, QED 0.58
Compound (SMILES): COCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cccnc2c1=O
InChIKey: YLWRKTVVIPNRDE-GOSISDBHSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human adrenergic alpha1A receptor expressed in rat fibroblasts by by plate-based calcium imaging
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 412.92, ALogP 3.15, HBA 6, HBD 0, PSA 60.25, QED 0.6
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ncccc2c1=O
InChIKey: OUEZWZJJIKBFFV-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human H3 receptor expressed in CHO cells assessed as inhibition of histamine-induced GTPgamma[S] binding by scintillation proximity assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 368.87, ALogP 3.13, HBA 5, HBD 0, PSA 51.02, QED 0.71
Compound (SMILES): CCCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ncccc2c1=O
InChIKey: FNEORDYLRZOEEP-LJQANCHMSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human H1 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 410.95, ALogP 4.3, HBA 5, HBD 0, PSA 51.02, QED 0.58
Compound (SMILES): COCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ncccc2c1=O
InChIKey: SAMYTBZVLLYSKN-GOSISDBHSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human H1 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: Ki = 0.537 nM (pChEMBL 9.270000457763672)
Descriptors: MW 412.92, ALogP 3.15, HBA 6, HBD 0, PSA 60.25, QED 0.6
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2nccnc2c1=O
InChIKey: DGZLHXBKGBELTQ-OAHLLOKOSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human adrenergic alpha1A receptor expressed in rat fibroblasts by by plate-based calcium imaging
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 369.86, ALogP 2.52, HBA 6, HBD 0, PSA 63.91, QED 0.71
Compound (SMILES): O=c1c2ccncc2c(Cc2ccc(Cl)cc2)nn1C[C@H]1CCCN1CCCCc1ccc(OCCCN2CCCCCC2)cc1
InChIKey: CIAWHNGOFJZBCL-MGBGTMOVSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human adrenergic alpha1A receptor expressed in rat fibroblasts by by plate-based calcium imaging
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 642.29, ALogP 7.17, HBA 7, HBD 0, PSA 63.49, QED 0.14
Compound (SMILES): N#Cc1ccc(CCN2CCN(CCc3ccc4c(c3)COC4=O)CC2)cc1F
InChIKey: XPHJICKYBJRKLW-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Thallium Flux Assay: FluxOR Kit Components (Invitrogen F10017)    FluxOR Reagent (Component A)    FluxOR Assay Buffer (Component B)-10x Concentrate    PowerLoad Concentrate (Component C)-100x Concentrate    Probenecid (Component D)-Lyophilized sample is kept at -20 C. Water soluble, 100x after solubilization in 1 ml water. Store at 4 C.    FluxOR Chloride-free Buffer (Component E)-5x Concentrate    Potassium sulfate (K2SO4) Concentrate (Component F)-125 mM in water. Store at 4 C.    Thallium sulfate (Tl2SO4) Concentrate (Component G)-50 mM in water. Store at 4 C.    DMSO (dimethyl sulfoxide, Component H)-1 ml (100%)    Reagent Preparation-   FluxOR Working Solutions    1000x FluxOR Reagent: Reconstitute a vial of component A in 100 ul DMSO; Mix well; Store 10 ul aliquots at -20 C.    1x FluxOR Assay Buffer: Dilute Component B 10-fold with water; Adjust pH to 7.4 with Hepes/NaOH; Filter and store at 4 C.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 393.46, ALogP 2.77, HBA 5, HBD 0, PSA 56.57, QED 0.71
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Acyl-CoA dehydrogenase family member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q709F0
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): Cc1cc2c(cc1-n1nnc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C
InChIKey: QSRQAKVNYDAVIT-UHFFFAOYSA-N
Target: RXR alpha/PPAR gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Displacement of CU-6PMN from human PPARgamma-LBD (206 to 477 residues)/human RXRalpha-LBD (224 to 462 residues) heterodimer incubated for 30 mins by fluorospectrometer
Measurement: IC50 = 431.4 nM (pChEMBL 6.369999885559082)
Descriptors: MW 363.46, ALogP 4.78, HBA 4, HBD 1, PSA 68.01, QED 0.71
Compound (SMILES): O=C(O)c1cc(O)cc(Cl)c1
InChIKey: RJOLIYHZZKAIET-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8C131
Assay: Agonist activity at mouse GPR81
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 172.57, ALogP 1.74, HBA 2, HBD 2, PSA 57.53, QED 0.68
Compound (SMILES): O=c1/c(=C/c2ccc(O)c(O)c2)sc2nc3ccccc3n12
InChIKey: PZIZLKJGPGUSCJ-ZSOIEALJSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES-ATPase activity expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 310.33, ALogP 1.87, HBA 6, HBD 2, PSA 74.83, QED 0.53
Compound (SMILES): Cc1c(O)c(=S)ccn1Cc1ccc(-c2ccccc2)cc1
InChIKey: GLXWHSSCMFPQGL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 307.42, ALogP 4.95, HBA 3, HBD 1, PSA 25.16, QED 0.69
Compound (SMILES): Cc1ccncc1-c1cccc2c1ncn2CC(F)(F)F
InChIKey: OFFVLUDFSIUVMI-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q2XVA1
Assay: Inhibition of CYP17A1 in cynomolgus monkey adrenal microsomes using [3H]-pregnenolone as substrate incubated for 45 mins by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 291.28, ALogP 3.97, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): Cc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cccc(N6CCOCC6)c5)n4)cc3)n2)cn1
InChIKey: QDMXVKKPYBGIAS-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: Kd < 1000 nM (pChEMBL 6)
Descriptors: MW 490.57, ALogP 4.67, HBA 9, HBD 1, PSA 93.88, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)[N-]S(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O.[Na+]
InChIKey: GXYYUDQAGCVAGJ-HHGSPMIASA-M
Target: Non-structural protein 4b (SINGLE PROTEIN), Hepacivirus hominis
UniProt: F5B4I0
Assay: Inhibition of Hepatitis C virus genotype 2b NS4B
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 731.84, ALogP 3.14, HBA 9, HBD 3, PSA 180.52, QED 0.38
Compound (SMILES): C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12.Cl
InChIKey: VZQARNDJLLWXGL-CCHMMTNSSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 442.42, ALogP -0.44, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@H]12)c1ccco1.[Na+]
InChIKey: URDOHUPGIOGTKV-JTBFTWTJSA-M
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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 424.39, ALogP -0.54, HBA 9, HBD 3, PSA 173.76, QED 0.3
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2.[Br-]
InChIKey: XMLNCADGRIEXPK-KUMOIWDRSA-M
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 304.41, ALogP 2.08, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(C2CCCCC2)CC1
InChIKey: VSWSLQBTTUYKSP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as intracellular calcium mobilization after 10 to 15 mins by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.42, ALogP 3.3, HBA 3, HBD 1, PSA 41.03, QED 0.92
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(C2CCOCC2)CC1
InChIKey: SHKKFEWDVRVDFL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as intracellular calcium mobilization after 10 to 15 mins by FLIPR assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 301.39, ALogP 2.15, HBA 4, HBD 1, PSA 50.26, QED 0.92
Compound (SMILES): Cc1ccc2[nH]c(=O)n(C3CCN(C4CCOCC4)CC3)c2c1
InChIKey: YTAGXFHCBLRULY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as intracellular calcium mobilization after 10 to 15 mins by FLIPR assay
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 315.42, ALogP 2.45, HBA 4, HBD 1, PSA 50.26, QED 0.93
Compound (SMILES): CC1CCN([C@H](c2ccc(F)cc2)c2ccc([C@@H](C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1
InChIKey: ONYWALXTZFPKAS-XHCCPWGMSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 499.55, ALogP 7.52, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): O=[N+]([O-])c1ccc2nc(COCc3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1
InChIKey: ZQPXNYLXYNRFNP-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK1 expressed in HEK293 cells after 20 mins by Thallos-AM dye based fluorescence assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 368.31, ALogP 2.97, HBA 7, HBD 2, PSA 152.87, QED 0.39
Compound (SMILES): O=[N+]([O-])c1ccc(CCN2CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: GKZBQPSXHBJOPU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK-499 from human ERG
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 384.44, ALogP 2.91, HBA 6, HBD 0, PSA 92.76, QED 0.51
Compound (SMILES): COCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cnccc2c1=O
InChIKey: REXDQAIKTDDWAC-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human H3 receptor expressed in CHO cells assessed as inhibition of histamine-induced GTPgamma[S] binding by scintillation proximity assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 412.92, ALogP 3.15, HBA 6, HBD 0, PSA 60.25, QED 0.6
Compound (SMILES): CCCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: YZAHEHXQIMZHAJ-HXUWFJFHSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity against human CHO cells H1 receptor at 100 nM after 30 mins by FLIPR assay
Measurement: Kd = 0.03981 nM (pChEMBL 10.399999618530273)
Descriptors: MW 409.96, ALogP 4.91, HBA 4, HBD 0, PSA 38.13, QED 0.56
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccncc2c1=O
InChIKey: RZBPSXCZVILRNE-MRXNPFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 368.87, ALogP 3.13, HBA 5, HBD 0, PSA 51.02, QED 0.71
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cnccc2c1=O
InChIKey: HRSYZRFBUGIVHN-MRXNPFEDSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity against human CHO cells H1 receptor at 100 nM after 30 mins by FLIPR assay
Measurement: Kd = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 368.87, ALogP 3.13, HBA 5, HBD 0, PSA 51.02, QED 0.71
Compound (SMILES): CCCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cnccc2c1=O
InChIKey: VFIDGXZRONKQBZ-LJQANCHMSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human H1 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 410.95, ALogP 4.3, HBA 5, HBD 0, PSA 51.02, QED 0.58
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cccnc2c1=O
InChIKey: SXNOWQCFHNZUIX-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human H3 receptor expressed in CHO cells assessed as inhibition of histamine-induced GTPgamma[S] binding by scintillation proximity assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 368.87, ALogP 3.13, HBA 5, HBD 0, PSA 51.02, QED 0.71
Compound (SMILES): CCCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cccnc2c1=O
InChIKey: UXQVMDVKHFQOEU-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human H3 receptor expressed in CHO cells assessed as inhibition of histamine-induced GTPgamma[S] binding by scintillation proximity assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 410.95, ALogP 4.3, HBA 5, HBD 0, PSA 51.02, QED 0.58
Compound (SMILES): COCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cccnc2c1=O
InChIKey: YLWRKTVVIPNRDE-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human H3 receptor expressed in CHO cells assessed as inhibition of histamine-induced GTPgamma[S] binding by scintillation proximity assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 412.92, ALogP 3.15, HBA 6, HBD 0, PSA 60.25, QED 0.6
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ncccc2c1=O
InChIKey: OUEZWZJJIKBFFV-MRXNPFEDSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human H1 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 368.87, ALogP 3.13, HBA 5, HBD 0, PSA 51.02, QED 0.71
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2nccnc2c1=O
InChIKey: DGZLHXBKGBELTQ-OAHLLOKOSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human H1 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: Ki = 1.288 nM (pChEMBL 8.890000343322754)
Descriptors: MW 369.86, ALogP 2.52, HBA 6, HBD 0, PSA 63.91, QED 0.71
Compound (SMILES): O=c1c2ccncc2c(Cc2ccc(Cl)cc2)nn1C[C@H]1CCCN1CCCCc1ccc(OCCCN2CCCCCC2)cc1
InChIKey: CIAWHNGOFJZBCL-MGBGTMOVSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human H1 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: Ki = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 642.29, ALogP 7.17, HBA 7, HBD 0, PSA 63.49, QED 0.14
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Very long-chain specific acyl-CoA dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49748
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): Cc1cc2c(cc1-n1nnc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C
InChIKey: QSRQAKVNYDAVIT-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha transfected in HCT-116 cells co-transfected with pFR-Luc measured after 24 hrs by renilla based dual-luciferase report assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 363.46, ALogP 4.78, HBA 4, HBD 1, PSA 68.01, QED 0.71
Compound (SMILES): O=C(O)c1cc(O)cc(Cl)c1
InChIKey: RJOLIYHZZKAIET-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at HCA1 (unknown origin)
Measurement: EC50 ~ 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 172.57, ALogP 1.74, HBA 2, HBD 2, PSA 57.53, QED 0.68
Compound (SMILES): O=c1/c(=C/c2ccc(O)c(O)c2)sc2nc3ccccc3n12
InChIKey: PZIZLKJGPGUSCJ-ZSOIEALJSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 310.33, ALogP 1.87, HBA 6, HBD 2, PSA 74.83, QED 0.53
Compound (SMILES): Cc1c(O)c(=S)ccn1Cc1ccc(-c2ccccc2)cc1
InChIKey: GLXWHSSCMFPQGL-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of anthrax lethal factor
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 307.42, ALogP 4.95, HBA 3, HBD 1, PSA 25.16, QED 0.69
Compound (SMILES): Cc1ccncc1-c1cccc2c1ncn2CC(F)(F)F
InChIKey: OFFVLUDFSIUVMI-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q2XVA1
Assay: Inhibition of CYP17A1 in cynomolgus monkey using [3H]-pregnenolone as substrate incubated for 45 mins by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 291.28, ALogP 3.97, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): Cc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cccc(N6CCOCC6)c5)n4)cc3)n2)cn1
InChIKey: QDMXVKKPYBGIAS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 490.57, ALogP 4.67, HBA 9, HBD 1, PSA 93.88, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)[N-]S(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O.[Na+]
InChIKey: GXYYUDQAGCVAGJ-HHGSPMIASA-M
Target: Non-structural protein 4b (SINGLE PROTEIN), Hepacivirus hominis
UniProt: F5B4I0
Assay: Inhibition of Hepatitis C virus genotype 3a NS4B
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 731.84, ALogP 3.14, HBA 9, HBD 3, PSA 180.52, QED 0.38
Compound (SMILES): C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12.Cl
InChIKey: VZQARNDJLLWXGL-CCHMMTNSSA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 442.42, ALogP -0.44, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@H]12)c1ccco1.[Na+]
InChIKey: URDOHUPGIOGTKV-JTBFTWTJSA-M
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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 424.39, ALogP -0.54, HBA 9, HBD 3, PSA 173.76, QED 0.3
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(C2CCCCC2)CC1
InChIKey: VSWSLQBTTUYKSP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human muscarinic M4 receptor expressed in CHO cells coexpressing Galpha16 subunit assessed as intracellular calcium mobilization after 10 to 15 mins by FLIPR assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 299.42, ALogP 3.3, HBA 3, HBD 1, PSA 41.03, QED 0.92
Compound (SMILES): CC1CCN([C@H](c2ccc(F)cc2)c2ccc([C@@H](C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1
InChIKey: ONYWALXTZFPKAS-XHCCPWGMSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 499.55, ALogP 7.52, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): O=[N+]([O-])c1ccc(CCN2CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: GKZBQPSXHBJOPU-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Thallium Flux Assay: FluxOR Kit Components (Invitrogen F10017)    FluxOR Reagent (Component A)    FluxOR Assay Buffer (Component B)-10x Concentrate    PowerLoad Concentrate (Component C)-100x Concentrate    Probenecid (Component D)-Lyophilized sample is kept at -20 C. Water soluble, 100x after solubilization in 1 ml water. Store at 4 C.    FluxOR Chloride-free Buffer (Component E)-5x Concentrate    Potassium sulfate (K2SO4) Concentrate (Component F)-125 mM in water. Store at 4 C.    Thallium sulfate (Tl2SO4) Concentrate (Component G)-50 mM in water. Store at 4 C.    DMSO (dimethyl sulfoxide, Component H)-1 ml (100%)    Reagent Preparation-   FluxOR Working Solutions    1000x FluxOR Reagent: Reconstitute a vial of component A in 100 ul DMSO; Mix well; Store 10 ul aliquots at -20 C.    1x FluxOR Assay Buffer: Dilute Component B 10-fold with water; Adjust pH to 7.4 with Hepes/NaOH; Filter and store at 4 C.
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 384.44, ALogP 2.91, HBA 6, HBD 0, PSA 92.76, QED 0.51
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15067
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): Cc1ccncc1-c1cccc2c1ncn2CC(F)(F)F
InChIKey: OFFVLUDFSIUVMI-UHFFFAOYSA-N
Target: Steroid 21-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P08686
Assay: Inhibition of CYP21A2 in human H295R cells using hydroxy progesterone as substrate incubated for 120 mins by LC-MS method
Measurement: IC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 291.28, ALogP 3.97, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): Cc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cccc(N6CCOCC6)c5)n4)cc3)n2)cn1
InChIKey: QDMXVKKPYBGIAS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 490.57, ALogP 4.67, HBA 9, HBD 1, PSA 93.88, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)[N-]S(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O.[Na+]
InChIKey: GXYYUDQAGCVAGJ-HHGSPMIASA-M
Target: Non-structural protein 4b (SINGLE PROTEIN), Hepacivirus hominis
UniProt: F5B4I0
Assay: Inhibition of Hepatitis C virus genotype 3a NS4B
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 731.84, ALogP 3.14, HBA 9, HBD 3, PSA 180.52, QED 0.38
Compound (SMILES): C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12.Cl
InChIKey: VZQARNDJLLWXGL-CCHMMTNSSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 442.42, ALogP -0.44, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@H]12)c1ccco1.[Na+]
InChIKey: URDOHUPGIOGTKV-JTBFTWTJSA-M
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 2086 nM (pChEMBL 5.679999828338623)
Descriptors: MW 424.39, ALogP -0.54, HBA 9, HBD 3, PSA 173.76, QED 0.3
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(C2CCCCC2)CC1
InChIKey: VSWSLQBTTUYKSP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Agonist activity at human muscarinic M3 receptor expressed in CHO cells assessed as intracellular calcium mobilization after 10 to 15 mins by FLIPR assay
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 299.42, ALogP 3.3, HBA 3, HBD 1, PSA 41.03, QED 0.92
Compound (SMILES): CC1CCN([C@H](c2ccc(F)cc2)c2ccc([C@@H](C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1
InChIKey: ONYWALXTZFPKAS-XHCCPWGMSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 499.55, ALogP 7.52, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15254
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): Cc1ccncc1-c1cccc2c1ncn2CC(F)(F)F
InChIKey: OFFVLUDFSIUVMI-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of CYP11B1 in human H295R cells using deoxycorticosterone as substrate incubated for 48 hrs by LC-MS method
Measurement: IC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 291.28, ALogP 3.97, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): Cc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cccc(N6CCOCC6)c5)n4)cc3)n2)cn1
InChIKey: QDMXVKKPYBGIAS-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 490.57, ALogP 4.67, HBA 9, HBD 1, PSA 93.88, QED 0.37
Compound (SMILES): C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12.Cl
InChIKey: VZQARNDJLLWXGL-CCHMMTNSSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 442.42, ALogP -0.44, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(C2CCCCC2)CC1
InChIKey: VSWSLQBTTUYKSP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human muscarinic M2 receptor expressed in CHO cells coexpressing Galpha16 subunit assessed as intracellular calcium mobilization after 10 to 15 mins by FLIPR assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 299.42, ALogP 3.3, HBA 3, HBD 1, PSA 41.03, QED 0.92
Compound (SMILES): CC1CCN([C@H](c2ccc(F)cc2)c2ccc([C@@H](C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1
InChIKey: ONYWALXTZFPKAS-XHCCPWGMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells expressing wild type APP assessed as reduction in amyloid beta42 level
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 499.55, ALogP 7.52, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Long-chain-fatty-acid--CoA ligase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULC5
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): Cc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cccc(N6CCOCC6)c5)n4)cc3)n2)cn1
InChIKey: QDMXVKKPYBGIAS-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 490.57, ALogP 4.67, HBA 9, HBD 1, PSA 93.88, QED 0.37
Compound (SMILES): C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12.Cl
InChIKey: VZQARNDJLLWXGL-CCHMMTNSSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: Inhibition of RAD52 (unknown origin) assessed as reduction in RAD52-ssDNA interaction using Cy3-dT30-Cy5 ssDNA by FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 442.42, ALogP -0.44, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(C2CCCCC2)CC1
InChIKey: VSWSLQBTTUYKSP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as intracellular calcium mobilization after 10 to 15 mins by FLIPR assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 299.42, ALogP 3.3, HBA 3, HBD 1, PSA 41.03, QED 0.92
Compound (SMILES): CC1CCN([C@H](c2ccc(F)cc2)c2ccc([C@@H](C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1
InChIKey: ONYWALXTZFPKAS-XHCCPWGMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as increase in amyloid beta38 level incubated for 17 hrs by ELISA
Measurement: EC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 499.55, ALogP 7.52, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Actin-related protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P61158
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): Cc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cccc(N6CCOCC6)c5)n4)cc3)n2)cn1
InChIKey: QDMXVKKPYBGIAS-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 490.57, ALogP 4.67, HBA 9, HBD 1, PSA 93.88, QED 0.37
Compound (SMILES): C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12.Cl
InChIKey: VZQARNDJLLWXGL-CCHMMTNSSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: Inhibition of RAD52 (unknown origin) assessed as effect on RAD52-mediated annealing of complementary oligonucleotides using T-28 ssDNA substrate by FRET assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 442.42, ALogP -0.44, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): CC1CCN([C@H](c2ccc(F)cc2)c2ccc([C@@H](C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1
InChIKey: ONYWALXTZFPKAS-XHCCPWGMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated for 17 hrs by ELISA
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 499.55, ALogP 7.52, HBA 2, HBD 1, PSA 40.54, QED 0.36