lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: GAXMJUZHEWAVMJ-INUPOUJOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity after 1 hr by densitometric analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 2775.38
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC
InChIKey: FKTXCMVVZXVLFV-XLYUUJAPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity after 1 hr by densitometric analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 3471.24
Compound (SMILES): O=c1c(-c2ccccc2Cl)c(C(F)(F)F)oc2cc(O)ccc12
InChIKey: NVWFOLBTOQENGO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta expressed in CHO-K1 cells by luciferase reporter gene transactivation assay
Measurement: EC50 = 753 nM (pChEMBL 6.119999885559082)
Descriptors: MW 340.68, ALogP 4.84, HBA 3, HBD 1, PSA 50.44, QED 0.69
Compound (SMILES): COc1cccc2oc3cc(O)ccc3c(=O)c12
InChIKey: UKPKWIBNYWUEMK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta expressed in CHO-K1 cells by luciferase reporter gene transactivation assay
Measurement: EC50 = 822 nM (pChEMBL 6.079999923706055)
Descriptors: MW 242.23, ALogP 2.66, HBA 4, HBD 1, PSA 59.67, QED 0.67
Compound (SMILES): CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(F)cc1F
InChIKey: KTFJSKIITFTJGW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 347.32, ALogP 2.93, HBA 5, HBD 2, PSA 81.78, QED 0.83
Compound (SMILES): Oc1ccc(NCc2ccccc2OCc2ccccc2F)cc1
InChIKey: VFNQQDMMYMYSLD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 323.37, ALogP 4.72, HBA 3, HBD 2, PSA 41.49, QED 0.64
Compound (SMILES): CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F
InChIKey: WXCXUHSOUPDCQV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of fluormone-DHT green from His/GST-tagged rat AR ligand binding domain after 4 to 8 hrs by fluorescence polarization assay
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 464.44, ALogP 3.99, HBA 4, HBD 1, PSA 76.44, QED 0.55
Compound (SMILES): CCc1cn(CCO)c(CC)c1Oc1ccc(C#N)cc1
InChIKey: BZNHAHNOAXOEDO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 284.36, ALogP 3.27, HBA 4, HBD 1, PSA 58.18, QED 0.89
Compound (SMILES): O=C1c2cccc3cc(O)cc(c23)C(=O)N1CC1CCN(CC(O)COc2cccc3[nH]c4ccccc4c23)CC1
InChIKey: CLPVTJDKXLZHON-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human adrenergic beta-1 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 549.63, ALogP 4.93, HBA 6, HBD 3, PSA 106.1, QED 0.25
Compound (SMILES): CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O
InChIKey: MZDKLVOWGIOKTN-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of full-length FAK (unknown origin) with N-terminal NanoLuc-fusion expressed in HEK293T cells by NanoBRET assay
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 507.5, ALogP 3.14, HBA 8, HBD 3, PSA 129.21, QED 0.44
Compound (SMILES): O=C(CCC(=O)Nc1cccc(Cl)c1)N/N=C/c1c2ccccc2cc2ccccc12
InChIKey: OJLFRDWWYAPUAJ-JVWAILMASA-N
Target: Nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A752
Assay: Enzyme Inhibition Assay: A general phosphate detection assay method using Malachite Green reagent was adapted to measure the activity of NaMN adenylyltransferaseA14. Briefly, the byproduct of NadD catalyzed reaction, inorganic pyrophosphate (PPi), was hydrolysed by inorganic pyrophosphatase and the resulting orthophosphate was detected by the Malachite Green dye. The reaction mixture contained 2.3 nM ecNadD (or 1.2 nM baNadD) in 100 mM Hepes, pH 7.5 buffer, 0.2 mM ATP, 0.07 or 0.2 mM NaMN, 10 mM MgCl2, 0.1 mg/ml Bovine Serum Albumin, 0.2 U inorganic pyrophosphatase. Appropriate amount of inhibitors were added to the reaction mixture to assess their effect on enzyme activity. After preincubation of the enzyme with the compounds for 5 min at room temperature, the reaction was started by adding NaMN substrate. The reaction was quenched with two volumes of Malachite Green Reagent in 1.2 M sulfuric acid prepared as described by Cogan et al.A41.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 429.91, ALogP 5.52, HBA 3, HBD 2, PSA 70.56, QED 0.24
Compound (SMILES): Nc1c(C(=O)Nc2cccc(F)c2)sc2nc(-c3cccs3)ccc12
InChIKey: UCTSEHMMSSIODN-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Bacillus anthracis
UniProt: C3L5T6
Assay: Inhibition of Bacillus anthracis nicotinate-nucleotide adenosyltransferase preincubated for 5 mins before addition of NaMN substrate by malachite green reagent method
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 369.45, ALogP 5, HBA 5, HBD 2, PSA 68.01, QED 0.53
Compound (SMILES): CNC(=O)Cn1cc(C2CC2)c(Oc2ccc(C#N)cc2)c1C1CC1
InChIKey: AALHNBNOUAEYHF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.41, ALogP 3.65, HBA 4, HBD 1, PSA 67.05, QED 0.88
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CC(O)COc2cccc3[nH]c4ccccc4c23)CC1
InChIKey: JUCXTUIBEHQPPZ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human adrenergic beta-1 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 446.52, ALogP 4.79, HBA 4, HBD 2, PSA 65.56, QED 0.4
Compound (SMILES): COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3cccc(C)c3)CCN2)c1
InChIKey: CQQMWBPWYUPVOC-PPESYSCFSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibition oh cathepsin E
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 684.81, ALogP 3.2, HBA 7, HBD 3, PSA 128.28, QED 0.28
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(/C=C/CCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: XTMQXGYZVJVLMD-GQCTYLIASA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.47, ALogP 5.82, HBA 7, HBD 1, PSA 73.65, QED 0.4
Compound (SMILES): Cc1cccc(OC(=O)C2C(c3ccccc3)C(C(=O)O)C2c2ccccc2)c1
InChIKey: DXSMLZYGZQMMFC-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 386.45, ALogP 4.8, HBA 3, HBD 1, PSA 63.6, QED 0.51
Compound (SMILES): O=C(O)C1C(c2ccccc2)C(C(=O)Oc2ccc(O)cc2)C1c1ccccc1
InChIKey: JRSMJBYYPOHFGI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 388.42, ALogP 4.2, HBA 4, HBD 2, PSA 83.83, QED 0.51
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(C(=O)N2CCOCC2)cc1
InChIKey: AJFZQQYWAWELBA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.37, ALogP 2.8, HBA 3, HBD 2, PSA 70.67, QED 0.91
Compound (SMILES): CCOC(=O)c1cc2c(N)c3c(nc2nc1C)CCCC3
InChIKey: XGQUEKANWWMGAJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 285.35, ALogP 2.58, HBA 5, HBD 1, PSA 78.1, QED 0.86
Compound (SMILES): CCOc1ccccc1N1CCN(CCCN/C(=N\C#N)c2ccncc2)CC1
InChIKey: VOWPZTJZZPVECG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum after 15 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 392.51, ALogP 2.51, HBA 6, HBD 1, PSA 76.78, QED 0.32
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: ZWNCAKMAGNICNE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by modified Ellman's method
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 434.59, ALogP 6.18, HBA 0, HBD 2, PSA 39.34, QED 0.21
Compound (SMILES): C[S+]([O-])c1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: XQPOHFLWEFPJAR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of CP-55940-induced [3H]arachidonic acid release
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 511.86, ALogP 5.37, HBA 5, HBD 1, PSA 73.22, QED 0.47
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: ZQDJNFRIOBCRAJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by modified Ellman's method
Measurement: IC50 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 378.48, ALogP 4.62, HBA 0, HBD 2, PSA 39.34, QED 0.42
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: GGYFQDWXLYHKHC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by modified Ellman's method
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 406.53, ALogP 5.4, HBA 0, HBD 2, PSA 39.34, QED 0.27
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: SNMHFEFLAMMTKC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by modified Ellman's method
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 420.56, ALogP 5.79, HBA 0, HBD 2, PSA 39.34, QED 0.24
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCCCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: LHAXNPPEAINBIN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by modified Ellman's method
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 448.61, ALogP 6.57, HBA 0, HBD 2, PSA 39.34, QED 0.19
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCCCCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: QBTXEEBPMJKTQY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by modified Ellman's method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 462.64, ALogP 6.96, HBA 0, HBD 2, PSA 39.34, QED 0.16
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCCCCCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: ZLPVFEMRBAFYQC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by modified Ellman's method
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 476.67, ALogP 7.35, HBA 0, HBD 2, PSA 39.34, QED 0.14
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)c1
InChIKey: DVRMYRDLCLUXQP-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of TPR-tagged RON catalytic domain expressed in HEK293 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 578.55, ALogP 7.09, HBA 8, HBD 1, PSA 86.86, QED 0.21
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4cnn(-c5ccccc5)c4C(F)(F)F)cc3F)c2cc1OC
InChIKey: XVUGJMRSDJSHFU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 552.48, ALogP 6.64, HBA 7, HBD 1, PSA 87.5, QED 0.23
Compound (SMILES): COc1ccc(Cn2c(N3CC[C@@H](N(C)C)C3)nc3ccccc32)cc1
InChIKey: ZCRCTVHOBQJBNB-QGZVFWFLSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells by liquid scintillation counting
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 350.47, ALogP 3.23, HBA 5, HBD 0, PSA 33.53, QED 0.71
Compound (SMILES): CCOCCn1c(N2CC[C@H](N(C)C)C2)nc2ccccc21
InChIKey: VILNAIPEYFWQQH-AWEZNQCLSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells by liquid scintillation counting
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 302.42, ALogP 2.21, HBA 5, HBD 0, PSA 33.53, QED 0.77
Compound (SMILES): CN1CCCC(c2nc3ccccc3n2Cc2ccc(F)cc2)C1
InChIKey: AXIFLPLKZRNVDP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 323.42, ALogP 4.03, HBA 3, HBD 0, PSA 21.06, QED 0.73
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCCCCCCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: CSHJJSRCJGDXLE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by modified Ellman's method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 490.7, ALogP 7.74, HBA 0, HBD 2, PSA 39.34, QED 0.13
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCCCCCCCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: PZTQVZIIOHONCF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by modified Ellman's method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 504.72, ALogP 8.13, HBA 0, HBD 2, PSA 39.34, QED 0.12
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCOCCOCCOCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: FBCVLAOMAQDOQO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 = 3141 nM (pChEMBL 5.5)
Descriptors: MW 496.61, ALogP 4.28, HBA 3, HBD 2, PSA 67.03, QED 0.2
Compound (SMILES): O=C([C@@H]1CCCN1C(=O)OCc1ccccc1)N1CCCC1
InChIKey: VJDNUCLKCQKXMM-HNNXBMFYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Bos taurus
UniProt: Q9XTA2
Assay: Inhibition of bovine brain POP
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 302.37, ALogP 2.41, HBA 3, HBD 0, PSA 49.85, QED 0.86
Compound (SMILES): O=C1NC(=O)C(=O)C(=O)N1
InChIKey: HIMXGTXNXJYFGB-UHFFFAOYSA-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 142.07, ALogP -2.08, HBA 4, HBD 2, PSA 92.34, QED 0.38
Compound (SMILES): C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12
InChIKey: CKLPLPZSUQEDRT-WPCRTTGESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human recombinant adenosine 3 receptor
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 390.24, ALogP 4.34, HBA 2, HBD 3, PSA 56.92, QED 0.53
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc4ccccc4n3)CC[C@H]2C)c1
InChIKey: WFWYBEKBFWVQBF-GOSISDBHSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of orexin-A-induced intracellular calcium mobilization after 5 mins by FLIPR assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 427.51, ALogP 3.26, HBA 7, HBD 0, PSA 80.04, QED 0.5
Compound (SMILES): C[C@@H]1CCN(c2ncc3ccccc3n2)CCN1C(=O)c1ccccc1-n1nccn1
InChIKey: BZCVKCOKZBGXCF-QGZVFWFLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of orexin-A-induced intracellular calcium mobilization after 5 mins by FLIPR assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 413.49, ALogP 2.95, HBA 7, HBD 0, PSA 80.04, QED 0.51
Compound (SMILES): C[C@@H]1CCN(c2ncc3cc(F)ccc3n2)CCN1C(=O)c1ccccc1-n1nccn1
InChIKey: XBSMDANCGKSKGK-MRXNPFEDSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as inhibition of orexin-A-induced intracellular calcium mobilization after 5 mins by FLIPR assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 431.48, ALogP 3.09, HBA 7, HBD 0, PSA 80.04, QED 0.5
Compound (SMILES): CCC(CC)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: MEBJUZYVSOMTIW-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 298.41, ALogP 1.43, HBA 3, HBD 2, PSA 89.26, QED 0.8
Compound (SMILES): C[C@@H]1CCN(c2cnc3cc(F)c(F)cc3n2)CCN1C(=O)c1ccccc1-n1nccn1
InChIKey: GOTIIFLZZULEEL-OAHLLOKOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of orexin-A-induced intracellular calcium mobilization after 5 mins by FLIPR assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 449.46, ALogP 3.23, HBA 7, HBD 0, PSA 80.04, QED 0.48
Compound (SMILES): C[C@@H]1CCN(c2ncc3c(n2)CCCC3)CCN1C(=O)c1ccccc1-n1nccn1
InChIKey: FJESWXBARXLORJ-QGZVFWFLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of orexin-A-induced intracellular calcium mobilization after 5 mins by FLIPR assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 417.52, ALogP 2.68, HBA 7, HBD 0, PSA 80.04, QED 0.65
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4ccccc4o3)CC[C@H]2C)c1
InChIKey: ZACJKMOEFBPFHF-QGZVFWFLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of orexin-A-induced intracellular calcium mobilization after 5 mins by FLIPR assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 416.49, ALogP 3.46, HBA 7, HBD 0, PSA 80.29, QED 0.51
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CC[C@H]2C)c1
InChIKey: JYTNQNCOQXFQPK-MRXNPFEDSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P58307
Assay: Antagonist activity at mouse OX1 receptor expressed in CHO cells assessed as inhibition of orexin A-induced Ca2+ accumulation after 1 hr by Fluo-4-AM staining-based FLIPR assay
Measurement: Ki = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 450.93, ALogP 4.11, HBA 7, HBD 0, PSA 80.29, QED 0.47
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ANEBWFXPVPTEET-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 610.71, ALogP 4.95, HBA 9, HBD 1, PSA 114.25, QED 0.19
Compound (SMILES): Cc1cncc2cccc(S(=O)(=O)N3CCCNCC3C)c12
InChIKey: AWDORCFLUJZUQS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 319.43, ALogP 1.92, HBA 4, HBD 1, PSA 62.3, QED 0.92
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1.Cl
InChIKey: ITPDYQOUSLNIHG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 645.32, ALogP 6.94, HBA 4, HBD 0, PSA 42.68, QED 0.17
Compound (SMILES): Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1.Cl
InChIKey: GJNMJOHYRWHJQB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 390.96, ALogP 5.56, HBA 2, HBD 0, PSA 6.48, QED 0.56
Compound (SMILES): Cc1ccc(C(C)C)c(OCC(O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1
InChIKey: LTIGBEPXXOGOFS-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human adrenergic beta3 receptor expressed in CHOK1 cells assessed as inhibition of cAMP accumulation by HTRF assay
Measurement: IC50 = 1474 nM (pChEMBL 5.829999923706055)
Descriptors: MW 500.64, ALogP 5.02, HBA 5, HBD 1, PSA 70.08, QED 0.44
Compound (SMILES): CSc1nc2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2[nH]1
InChIKey: NQPDXQQQCQDHHW-UHFFFAOYSA-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.67, ALogP 6.04, HBA 3, HBD 1, PSA 37.91, QED 0.58
Compound (SMILES): COc1ccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)cc1
InChIKey: OTPXFDNEIWKIRR-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expressed in CHO cells
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 490.63, ALogP 4.37, HBA 8, HBD 2, PSA 79.74, QED 0.36
Compound (SMILES): O=S(=O)(c1ccccc1)c1cnc2c(N3CCNCC3)cccc2c1
InChIKey: JJZFWROHYSMCMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7BR expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 14230 nM (pChEMBL 4.849999904632568)
Descriptors: MW 353.45, ALogP 2.48, HBA 5, HBD 1, PSA 62.3, QED 0.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: GAXMJUZHEWAVMJ-INUPOUJOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity after 1 hr by densitometric analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 2775.38
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC
InChIKey: FKTXCMVVZXVLFV-XLYUUJAPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity after 1 hr by densitometric analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 3471.24
Compound (SMILES): COc1cccc2oc3cc(O)ccc3c(=O)c12
InChIKey: UKPKWIBNYWUEMK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin) using substrate peptide/ascorbate/2-OG/ Fe(2) as substrate preincubated for 15 mins followed by addition of substrate peptide/ ascorbate/2-OG/ Fe(2) measured after 1 hr by AlphaLISA method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 242.23, ALogP 2.66, HBA 4, HBD 1, PSA 59.67, QED 0.67
Compound (SMILES): CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(F)cc1F
InChIKey: KTFJSKIITFTJGW-UHFFFAOYSA-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 347.32, ALogP 2.93, HBA 5, HBD 2, PSA 81.78, QED 0.83
Compound (SMILES): Oc1ccc(NCc2ccccc2OCc2ccccc2F)cc1
InChIKey: VFNQQDMMYMYSLD-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 323.37, ALogP 4.72, HBA 3, HBD 2, PSA 41.49, QED 0.64
Compound (SMILES): CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F
InChIKey: WXCXUHSOUPDCQV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human C4-2-PSA-rl cells incubated for 24 hrs in presence of androgen R1881 by dual-glo luciferase reporter gene assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 464.44, ALogP 3.99, HBA 4, HBD 1, PSA 76.44, QED 0.55
Compound (SMILES): CCc1cn(CCO)c(CC)c1Oc1ccc(C#N)cc1
InChIKey: BZNHAHNOAXOEDO-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibition of mineralocorticoid receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 284.36, ALogP 3.27, HBA 4, HBD 1, PSA 58.18, QED 0.89
Compound (SMILES): O=C1c2cccc3cc(O)cc(c23)C(=O)N1CC1CCN(CC(O)COc2cccc3[nH]c4ccccc4c23)CC1
InChIKey: CLPVTJDKXLZHON-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human adrenergic beta3 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 549.63, ALogP 4.93, HBA 6, HBD 3, PSA 106.1, QED 0.25
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2C[S+]1[O-]
InChIKey: UDCUABBHLILTLQ-CPTSUUKUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant kappa opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 498.69, ALogP 3.71, HBA 5, HBD 3, PSA 95.86, QED 0.53
Compound (SMILES): CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O
InChIKey: MZDKLVOWGIOKTN-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of full-length PYK2 (unknown origin) with C-terminal NanoLuc-fusion expressed in HEK293T cells by NanoBRET assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 507.5, ALogP 3.14, HBA 8, HBD 3, PSA 129.21, QED 0.44
Compound (SMILES): Nc1c(C(=O)Nc2cccc(F)c2)sc2nc(-c3cccs3)ccc12
InChIKey: UCTSEHMMSSIODN-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Bacillus anthracis
UniProt: C3L5T6
Assay: Inhibition of Bacillus anthracis nicotinate-nucleotide adenosyltransferase preincubated for 5 mins before addition of ATP substrate by malachite green reagent method
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 369.45, ALogP 5, HBA 5, HBD 2, PSA 68.01, QED 0.53
Compound (SMILES): CNC(=O)Cn1cc(C2CC2)c(Oc2ccc(C#N)cc2)c1C1CC1
InChIKey: AALHNBNOUAEYHF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.41, ALogP 3.65, HBA 4, HBD 1, PSA 67.05, QED 0.88
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CC(O)COc2cccc3[nH]c4ccccc4c23)CC1
InChIKey: JUCXTUIBEHQPPZ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human adrenergic beta2 receptor expressed in CHOK1 cells assessed as inhibition of cAMP accumulation by HTRF assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 446.52, ALogP 4.79, HBA 4, HBD 2, PSA 65.56, QED 0.4
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(/C=C/CCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: XTMQXGYZVJVLMD-GQCTYLIASA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.47, ALogP 5.82, HBA 7, HBD 1, PSA 73.65, QED 0.4
Compound (SMILES): Cc1cccc(OC(=O)C2C(c3ccccc3)C(C(=O)O)C2c2ccccc2)c1
InChIKey: DXSMLZYGZQMMFC-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 386.45, ALogP 4.8, HBA 3, HBD 1, PSA 63.6, QED 0.51
Compound (SMILES): O=C(O)C1C(c2ccccc2)C(C(=O)Oc2ccc(O)cc2)C1c1ccccc1
InChIKey: JRSMJBYYPOHFGI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.42, ALogP 4.2, HBA 4, HBD 2, PSA 83.83, QED 0.51
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(C(=O)N2CCOCC2)cc1
InChIKey: AJFZQQYWAWELBA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.37, ALogP 2.8, HBA 3, HBD 2, PSA 70.67, QED 0.91
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: ZWNCAKMAGNICNE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 434.59, ALogP 6.18, HBA 0, HBD 2, PSA 39.34, QED 0.21
Compound (SMILES): C[S+]([O-])c1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: XQPOHFLWEFPJAR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of CP-55940-induced [3H]arachidonic acid release
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 511.86, ALogP 5.37, HBA 5, HBD 1, PSA 73.22, QED 0.47
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: ZQDJNFRIOBCRAJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 = 7661 nM (pChEMBL 5.119999885559082)
Descriptors: MW 378.48, ALogP 4.62, HBA 0, HBD 2, PSA 39.34, QED 0.42
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: GGYFQDWXLYHKHC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 406.53, ALogP 5.4, HBA 0, HBD 2, PSA 39.34, QED 0.27
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: SNMHFEFLAMMTKC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 420.56, ALogP 5.79, HBA 0, HBD 2, PSA 39.34, QED 0.24
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCCCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: LHAXNPPEAINBIN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 448.61, ALogP 6.57, HBA 0, HBD 2, PSA 39.34, QED 0.19
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCCCCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: QBTXEEBPMJKTQY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 462.64, ALogP 6.96, HBA 0, HBD 2, PSA 39.34, QED 0.16
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCCCCCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: ZLPVFEMRBAFYQC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 476.67, ALogP 7.35, HBA 0, HBD 2, PSA 39.34, QED 0.14
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)c1
InChIKey: DVRMYRDLCLUXQP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 578.55, ALogP 7.09, HBA 8, HBD 1, PSA 86.86, QED 0.21
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4cnn(-c5ccccc5)c4C(F)(F)F)cc3F)c2cc1OC
InChIKey: XVUGJMRSDJSHFU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Binding Assay: The principle behind this assay is based upon the binding and displacement of an Alexa Fluor 647-labeled tracer to the kinase of interest. Binding of the tracer to the kinase is detected using an EU-labeled anti-tag antibody. Simultaneous binding of both the tracer and antibody to the kinase gives rise to a FRET-signal. Binding of an inhibitor to the kinase competes for binding with the tracer, resulting in a loss of FRET-signal. At first a compound according to formula (I) was diluted in 20 mM Hepes pH 8.0, 1 mM DTT, 10 mM MgCl2 and 0.01% Brij35. Next Axl kinase (5 nM final concentration; Proqinase), kinase tracer (15 nM final concentration; Invitrogen) and LanthaScreen Eu-Anti-GST antibody (2 nM final concentration; Invitrogen) was mixed with suitable compound dilutions and incubated for 1 hour. FRET-signal was quantified employing an EnVision Multilabelreader 2104 (Perkin Elmer).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.48, ALogP 6.64, HBA 7, HBD 1, PSA 87.5, QED 0.23
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCCCCCCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: CSHJJSRCJGDXLE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 490.7, ALogP 7.74, HBA 0, HBD 2, PSA 39.34, QED 0.13
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCCCCCCCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: PZTQVZIIOHONCF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 504.72, ALogP 8.13, HBA 0, HBD 2, PSA 39.34, QED 0.12
Compound (SMILES): O=C1NC(=O)C(=O)C(=O)N1
InChIKey: HIMXGTXNXJYFGB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 142.07, ALogP -2.08, HBA 4, HBD 2, PSA 92.34, QED 0.38
Compound (SMILES): C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12
InChIKey: CKLPLPZSUQEDRT-WPCRTTGESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to human recombinant adrenergic beta-1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.24, ALogP 4.34, HBA 2, HBD 3, PSA 56.92, QED 0.53
Compound (SMILES): C[C@@H]1CCN(c2ncc3cc(F)ccc3n2)CCN1C(=O)c1ccccc1-n1nccn1
InChIKey: XBSMDANCGKSKGK-MRXNPFEDSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of orexin-A-induced intracellular calcium mobilization after 5 mins by FLIPR assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 431.48, ALogP 3.09, HBA 7, HBD 0, PSA 80.04, QED 0.5
Compound (SMILES): CCC(CC)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: MEBJUZYVSOMTIW-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 298.41, ALogP 1.43, HBA 3, HBD 2, PSA 89.26, QED 0.8
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CC[C@H]2C)c1
InChIKey: JYTNQNCOQXFQPK-MRXNPFEDSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in HEK293 cells assessed as inhibition of orexin-induced calcium mobilization after 60 mins by FLIPR assay
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 450.93, ALogP 4.11, HBA 7, HBD 0, PSA 80.29, QED 0.47
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ANEBWFXPVPTEET-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 610.71, ALogP 4.95, HBA 9, HBD 1, PSA 114.25, QED 0.19
Compound (SMILES): Cc1cncc2cccc(S(=O)(=O)N3CCCNCC3C)c12
InChIKey: AWDORCFLUJZUQS-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKG1
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 319.43, ALogP 1.92, HBA 4, HBD 1, PSA 62.3, QED 0.92
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1.Cl
InChIKey: ITPDYQOUSLNIHG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 645.32, ALogP 6.94, HBA 4, HBD 0, PSA 42.68, QED 0.17
Compound (SMILES): Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1.Cl
InChIKey: GJNMJOHYRWHJQB-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 390.96, ALogP 5.56, HBA 2, HBD 0, PSA 6.48, QED 0.56
Compound (SMILES): CSc1nc2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2[nH]1
InChIKey: NQPDXQQQCQDHHW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.67, ALogP 6.04, HBA 3, HBD 1, PSA 37.91, QED 0.58
Compound (SMILES): O=S(=O)(c1ccccc1)c1cnc2c(N3CCNCC3)cccc2c1
InChIKey: JJZFWROHYSMCMU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human dopamine D2L receptor expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 997 nM (pChEMBL 6)
Descriptors: MW 353.45, ALogP 2.48, HBA 5, HBD 1, PSA 62.3, QED 0.78
Compound (SMILES): Oc1ccc(NCc2ccccc2OCc2ccccc2F)cc1
InChIKey: VFNQQDMMYMYSLD-UHFFFAOYSA-N
Target: Glutathione-independent formaldehyde dehydrogenase (SINGLE PROTEIN), Pseudomonas putida
UniProt: P46154
Assay: PUBCHEM_BIOASSAY: Counterscreen for JMJD2E Inhibitors: qHTS Assay for Inhibitors of Formaldehyde Dehydrogenase (FDH). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 323.37, ALogP 4.72, HBA 3, HBD 2, PSA 41.49, QED 0.64
Compound (SMILES): CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F
InChIKey: WXCXUHSOUPDCQV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of DHT-induced androgen receptor transactivation in human LNCaP cells after 24 hrs by luciferase reporter gene assay relative to control
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 464.44, ALogP 3.99, HBA 4, HBD 1, PSA 76.44, QED 0.55
Compound (SMILES): O=C1c2cccc3cc(O)cc(c23)C(=O)N1CC1CCN(CC(O)COc2cccc3[nH]c4ccccc4c23)CC1
InChIKey: CLPVTJDKXLZHON-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human adrenergic beta2 receptor expressed in CHOK1 cells assessed as inhibition of cAMP accumulation by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 549.63, ALogP 4.93, HBA 6, HBD 3, PSA 106.1, QED 0.25
Compound (SMILES): CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O
InChIKey: MZDKLVOWGIOKTN-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of PYK2
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 507.5, ALogP 3.14, HBA 8, HBD 3, PSA 129.21, QED 0.44
Compound (SMILES): Nc1c(C(=O)Nc2cccc(F)c2)sc2nc(-c3cccs3)ccc12
InChIKey: UCTSEHMMSSIODN-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 369.45, ALogP 5, HBA 5, HBD 2, PSA 68.01, QED 0.53
Compound (SMILES): CNC(=O)Cn1cc(C2CC2)c(Oc2ccc(C#N)cc2)c1C1CC1
InChIKey: AALHNBNOUAEYHF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human recombinant progesterone receptor expressed in CHO-MMTV-beta-lactamase cells assessed as inhibition of progesterone-induced activity
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 335.41, ALogP 3.65, HBA 4, HBD 1, PSA 67.05, QED 0.88