lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O
InChIKey: OXAVBPLKPVSWSQ-WRWGMCAJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory concentration against neuraminidase A(A/Tokyo/3/67) of Influenza virus
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 300.36, ALogP 0.14, HBA 5, HBD 3, PSA 104.73, QED 0.6
Compound (SMILES): C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1
InChIKey: VVOAZFWZEDHOOU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Partial agonist activity at recombinant human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation at 100 uM after 5 mins by cAMP-competition binding assay relative to CP55,940
Measurement: EC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 266.34, ALogP 4.22, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VWUXBMIQPBEWFH-WCCTWKNTSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Agonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 606.78, ALogP 8.68, HBA 3, HBD 2, PSA 63.52, QED 0.13
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: VLVCWODDMDGANW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of CA-9 (unknown origin) after 15 mins by CO2 hydration assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 247.32, ALogP 2.8, HBA 2, HBD 1, PSA 46.17, QED 0.91
Compound (SMILES): CN1CCN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C1
InChIKey: YDGSHFJUSTYFRE-FTJBHMTQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration towards human melanocortin-4 receptor mediated cAMP accumulation in CHO cells
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 557.75, ALogP 2.86, HBA 5, HBD 3, PSA 93.78, QED 0.48
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12
InChIKey: JUZNIMUFDBIJCM-ANEDZVCMSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.52, ALogP 0.94, HBA 7, HBD 5, PSA 156.27, QED 0.36
Compound (SMILES): O=C1NC(=O)/C(=C/c2cccc(C(F)(F)F)c2)S1
InChIKey: NGJLOFCOEOHFKQ-YVMONPNESA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Reduction of human recombinant Pim1-induced 4E-BP1 phosphorylation
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 273.24, ALogP 3.03, HBA 3, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): O=c1[nH]c2ccccc2c(=O)n1O
InChIKey: TZZSQUATPYDROZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 178.15, ALogP -0.07, HBA 4, HBD 2, PSA 75.09, QED 0.55
Compound (SMILES): O=c1[nH]c2sccc2c(=O)n1O
InChIKey: NNWNTVVLCCOLEQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNH activity of recombinant HIV1 reverse transcriptase RNase H assessed as reduction in internal cleavage of RNA strand using RNA/DNA duplex substrate HTS-1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 184.18, ALogP -0.01, HBA 5, HBD 2, PSA 75.09, QED 0.57
Compound (SMILES): N=C(N)NOCCC(N)C(=O)O
InChIKey: FSBIGDSBMBYOPN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 176.18, ALogP -1.8, HBA 4, HBD 5, PSA 134.45, QED 0.15
Compound (SMILES): O=C(CCCCCC(=O)Nc1ccccc1)NO
InChIKey: XCELUDLGZVVNON-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by Nanosyn (Table 1A) with an established fluorescence assay.
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 250.3, ALogP 2.08, HBA 3, HBD 3, PSA 78.43, QED 0.39
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: AVKUERGKIZMTKX-NJBDSQKTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ESR1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.41, ALogP 0.32, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): CC(C)C1c2cc(C3CC3c3ccc4cc(C(=N)N)ccc4c3)ccc2CCN1C
InChIKey: FEPIUXBUJVISNN-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 397.57, ALogP 5.58, HBA 2, HBD 2, PSA 53.11, QED 0.45
Compound (SMILES): O=C(O)c1cccc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: RRDVGFBNUNMAKI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity against PGE2 activated EP1 receptor assessed as ability to inhibit intracellular calcium mobilisation by FLIPR
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 420.92, ALogP 7.01, HBA 3, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): C#CC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C)c1cc(Br)ccc1OC
InChIKey: WCKOPJZBWUAFCU-ZYVVXELTSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against recombinant human Caspase-8
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 617.56, ALogP 4.17, HBA 6, HBD 3, PSA 121.8, QED 0.26
Compound (SMILES): NS(=O)(=O)OCCCCCCCCOS(N)(=O)=O
InChIKey: IPTXSYCLIWBHBX-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human full length carbonic anhydrase 6 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 304.39, ALogP -0.23, HBA 6, HBD 2, PSA 138.78, QED 0.51
Compound (SMILES): Oc1ncnc2nc(-c3ccccc3)c(-c3ccccc3)nc12
InChIKey: UMUYUDSQRKTBKA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 300.32, ALogP 3.46, HBA 5, HBD 1, PSA 71.79, QED 0.61
Compound (SMILES): COC(=O)[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O
InChIKey: OXAVBPLKPVSWSQ-WRWGMCAJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory concentration of the compound was determined against neuraminidase B (B/Memphis/3/89) of Influenza virus
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 300.36, ALogP 0.14, HBA 5, HBD 3, PSA 104.73, QED 0.6
Compound (SMILES): C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1
InChIKey: VVOAZFWZEDHOOU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from recombinant human CB2 receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 266.34, ALogP 4.22, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VWUXBMIQPBEWFH-WCCTWKNTSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 606.78, ALogP 8.68, HBA 3, HBD 2, PSA 63.52, QED 0.13
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: VLVCWODDMDGANW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of CA-2 (unknown origin) after 15 mins by CO2 hydration assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 247.32, ALogP 2.8, HBA 2, HBD 1, PSA 46.17, QED 0.91
Compound (SMILES): CN1CCN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C1
InChIKey: YDGSHFJUSTYFRE-FTJBHMTQSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Concentration for 50% inhibition of human melanocortin-5 receptor expressed in CHO cells using [125I]NDP-alpha-MSH as radioligand
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 557.75, ALogP 2.86, HBA 5, HBD 3, PSA 93.78, QED 0.48
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12
InChIKey: JUZNIMUFDBIJCM-ANEDZVCMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.52, ALogP 0.94, HBA 7, HBD 5, PSA 156.27, QED 0.36
Compound (SMILES): O=C1NC(=O)/C(=C/c2cccc(C(F)(F)F)c2)S1
InChIKey: NGJLOFCOEOHFKQ-YVMONPNESA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 273.24, ALogP 3.03, HBA 3, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): O=c1[nH]c2ccccc2c(=O)n1O
InChIKey: TZZSQUATPYDROZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 104.2 nM (pChEMBL 6.980000019073486)
Descriptors: MW 178.15, ALogP -0.07, HBA 4, HBD 2, PSA 75.09, QED 0.55
Compound (SMILES): O=c1[nH]c2sccc2c(=O)n1O
InChIKey: NNWNTVVLCCOLEQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase pre-incubated for 10 mins before DNA substrate addition and measured after 30 mins
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 184.18, ALogP -0.01, HBA 5, HBD 2, PSA 75.09, QED 0.57
Compound (SMILES): N=C(N)NOCCC(N)C(=O)O
InChIKey: FSBIGDSBMBYOPN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 176.18, ALogP -1.8, HBA 4, HBD 5, PSA 134.45, QED 0.15
Compound (SMILES): O=C(CCCCCC(=O)Nc1ccccc1)NO
InChIKey: XCELUDLGZVVNON-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by Nanosyn (Table 1A) with an established fluorescence assay.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 250.3, ALogP 2.08, HBA 3, HBD 3, PSA 78.43, QED 0.39
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: AVKUERGKIZMTKX-NJBDSQKTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.41, ALogP 0.32, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): CC(C)C1c2cc(C3CC3c3ccc4cc(C(=N)N)ccc4c3)ccc2CCN1C
InChIKey: FEPIUXBUJVISNN-UHFFFAOYSA-N
Target: Acid-sensing ion channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P55926
Assay: Inhibition of ASIC1a in rat dorsal root ganglion neurons assessed as reduction in peak current preincubated for 120 secs followed by acid medium stimulation at pH 5.5 for 3 secs by automated patch clamp electrophysiology assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 397.57, ALogP 5.58, HBA 2, HBD 2, PSA 53.11, QED 0.45
Compound (SMILES): O=C(O)c1cccc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: RRDVGFBNUNMAKI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at EP1 receptor expressed in CHO-K1 cells assessed as inhibition of PGE2-stimulated calcium ion mobilization by FLIPR assay
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 420.92, ALogP 7.01, HBA 3, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): NS(=O)(=O)OCCCCCCCCOS(N)(=O)=O
InChIKey: IPTXSYCLIWBHBX-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human full length cytosolic carbonic anhydrase 7 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 79.6 nM (pChEMBL 7.099999904632568)
Descriptors: MW 304.39, ALogP -0.23, HBA 6, HBD 2, PSA 138.78, QED 0.51
Compound (SMILES): Oc1ncnc2nc(-c3ccccc3)c(-c3ccccc3)nc12
InChIKey: UMUYUDSQRKTBKA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.32, ALogP 3.46, HBA 5, HBD 1, PSA 71.79, QED 0.61
Compound (SMILES): C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1
InChIKey: VVOAZFWZEDHOOU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from recombinant human CB1 receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 3150 nM (pChEMBL 5.5)
Descriptors: MW 266.34, ALogP 4.22, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VWUXBMIQPBEWFH-WCCTWKNTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 606.78, ALogP 8.68, HBA 3, HBD 2, PSA 63.52, QED 0.13
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: VLVCWODDMDGANW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of CA-1 (unknown origin) after 15 mins by CO2 hydration assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 247.32, ALogP 2.8, HBA 2, HBD 1, PSA 46.17, QED 0.91
Compound (SMILES): CN1CCN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C1
InChIKey: YDGSHFJUSTYFRE-FTJBHMTQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Concentration for 50% inhibition of human melanocortin-3 receptor expressed in CHO cells using [125I]NDP-alpha-MSH as radioligand
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 557.75, ALogP 2.86, HBA 5, HBD 3, PSA 93.78, QED 0.48
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12
InChIKey: JUZNIMUFDBIJCM-ANEDZVCMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.52, ALogP 0.94, HBA 7, HBD 5, PSA 156.27, QED 0.36
Compound (SMILES): O=C1NC(=O)/C(=C/c2cccc(C(F)(F)F)c2)S1
InChIKey: NGJLOFCOEOHFKQ-YVMONPNESA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: FP Assay: The FP assay was then adapted for HTS and used to screen ~120,000 small molecule library for compounds that displaced probe 5 from the T4 binding of TTR. The FP assay was performed in 384-well plate using very low concentration of probe 5 (1.5 nM) and TTR (50 nM) in a 10 μL assay volume. A detergent (0.01% Triton-X100) was added to the assay buffer to avoid any false positive hits from promiscuous, aggregate-based inhibitors. The assay demonstrated robust performance, with a very good dynamic range (−70-230 mP) and a Z′ factor in the range of 0.57-0.78 (FIGS. 4A and 4B). "Hits" were defined as compounds that resulted in at least 50% decrease in fluorescence polarization and demonstrated relative fluorescence between 70 and 130%. Many fluorescence quenchers and enhancers having less than 70% and greater than 130% total fluorescence relative to a control, respectively, were excluded from the hit list. 200 compounds were designated as positive hits (0.167% hit rate).
Measurement: IC50 = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 273.24, ALogP 3.03, HBA 3, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): O=c1[nH]c2ccccc2c(=O)n1O
InChIKey: TZZSQUATPYDROZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 178.15, ALogP -0.07, HBA 4, HBD 2, PSA 75.09, QED 0.55
Compound (SMILES): O=c1[nH]c2sccc2c(=O)n1O
InChIKey: NNWNTVVLCCOLEQ-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of Human Cytomegalovirus C-terminal UL89 phosphorylation using (5-tcggtgcgggcctcttcgctattacgccagctggcgaaagggggatgtgctgcaaggcga as a substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by plate reader endonuclease assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 184.18, ALogP -0.01, HBA 5, HBD 2, PSA 75.09, QED 0.57
Compound (SMILES): N=C(N)NOCCC(N)C(=O)O
InChIKey: FSBIGDSBMBYOPN-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 176.18, ALogP -1.8, HBA 4, HBD 5, PSA 134.45, QED 0.15
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: AVKUERGKIZMTKX-NJBDSQKTSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.41, ALogP 0.32, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): O=C(O)c1cccc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: RRDVGFBNUNMAKI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 420.92, ALogP 7.01, HBA 3, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): NS(=O)(=O)OCCCCCCCCOS(N)(=O)=O
InChIKey: IPTXSYCLIWBHBX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human membrane-bound carbonic anhydrase 12 catalytic domain after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 304.39, ALogP -0.23, HBA 6, HBD 2, PSA 138.78, QED 0.51
Compound (SMILES): Oc1ncnc2nc(-c3ccccc3)c(-c3ccccc3)nc12
InChIKey: UMUYUDSQRKTBKA-UHFFFAOYSA-N
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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.32, ALogP 3.46, HBA 5, HBD 1, PSA 71.79, QED 0.61
Compound (SMILES): C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1
InChIKey: VVOAZFWZEDHOOU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Partial agonist activity at recombinant human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation at 100 uM after 5 mins by cAMP-competition binding assay relative to CP55,940
Measurement: EC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 266.34, ALogP 4.22, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VWUXBMIQPBEWFH-WCCTWKNTSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 606.78, ALogP 8.68, HBA 3, HBD 2, PSA 63.52, QED 0.13
Compound (SMILES): CN1CCN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C1
InChIKey: YDGSHFJUSTYFRE-FTJBHMTQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Concentration for 50% inhibition of human melanocortin-4 receptor expressed in CHO cells using [125I]NDP-alpha-MSH as radioligand
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 557.75, ALogP 2.86, HBA 5, HBD 3, PSA 93.78, QED 0.48
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12
InChIKey: JUZNIMUFDBIJCM-ANEDZVCMSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.52, ALogP 0.94, HBA 7, HBD 5, PSA 156.27, QED 0.36
Compound (SMILES): O=C1NC(=O)/C(=C/c2cccc(C(F)(F)F)c2)S1
InChIKey: NGJLOFCOEOHFKQ-YVMONPNESA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant full length N-terminal GST-tagged PIM-1 expressed in Escherichia coli cells using RSRHSSYPAGT as substrate after 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 273.24, ALogP 3.03, HBA 3, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): O=c1[nH]c2ccccc2c(=O)n1O
InChIKey: TZZSQUATPYDROZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 178.15, ALogP -0.07, HBA 4, HBD 2, PSA 75.09, QED 0.55
Compound (SMILES): N=C(N)NOCCC(N)C(=O)O
InChIKey: FSBIGDSBMBYOPN-UHFFFAOYSA-N
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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 176.18, ALogP -1.8, HBA 4, HBD 5, PSA 134.45, QED 0.15
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: AVKUERGKIZMTKX-NJBDSQKTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.41, ALogP 0.32, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): NS(=O)(=O)OCCCCCCCCOS(N)(=O)=O
InChIKey: IPTXSYCLIWBHBX-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibition of mouse full length cytosolic carbonic anhydrase 13 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 569 nM (pChEMBL 6.25)
Descriptors: MW 304.39, ALogP -0.23, HBA 6, HBD 2, PSA 138.78, QED 0.51
Compound (SMILES): Oc1ncnc2nc(-c3ccccc3)c(-c3ccccc3)nc12
InChIKey: UMUYUDSQRKTBKA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 300.32, ALogP 3.46, HBA 5, HBD 1, PSA 71.79, QED 0.61
Compound (SMILES): C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1
InChIKey: VVOAZFWZEDHOOU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulation of GABAA alpha1beta2gamma2 receptor (unknown origin) stably expressed in CHO cells assessed as activation of GABA-induced response in presence of GABA by FLIPR assay
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 266.34, ALogP 4.22, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VWUXBMIQPBEWFH-WCCTWKNTSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 606.78, ALogP 8.68, HBA 3, HBD 2, PSA 63.52, QED 0.13
Compound (SMILES): CN1CCN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C1
InChIKey: YDGSHFJUSTYFRE-FTJBHMTQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration towards human melanocortin-4 receptor mediated cAMP accumulation in CHO cells
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 557.75, ALogP 2.86, HBA 5, HBD 3, PSA 93.78, QED 0.48
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12
InChIKey: JUZNIMUFDBIJCM-ANEDZVCMSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 10210.1 nM (pChEMBL 4.989999771118164)
Descriptors: MW 475.52, ALogP 0.94, HBA 7, HBD 5, PSA 156.27, QED 0.36
Compound (SMILES): O=c1[nH]c2ccccc2c(=O)n1O
InChIKey: TZZSQUATPYDROZ-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Enzymatic Assay: Fluorogenic biochemical assays used recombinant full-length FEN-1 or catalytic domains of Exo1, XPG or GEN1 and 200 nM of a DNA substrate (formed by annealing three oligonucleotidesquencher (5′-CAC GTT GAC TAC CGC TCA ATC CTG ACG AAC ACA TC-BHQ2), flap (5′-TAMRA-GA TGT CAA GCA GTC CTA ACT TTG AGG CAG AGT CCG C) and template (5′-GC GGA CTC TGC CTC AAG ACG GTA GTC AAC GTG-3′) (PMID: 21062821)) in 50 mM Tris pH 8.0, 10 mM MgCl2, 1 mM DTT, and 0.01% Tween-20. Inhibitors arrayed in dose response were added from DMSO stocks (using a V&P 384-pintool head) to the enzyme solution in low volume, black polystyrene 384-well plates (Corning #3677) 15 minutes prior to the addition of the DNA substrate. Reactions were allowed to proceed for 2-4 hours at 25° C. or 37° C. Fluorescence data (Excitation: 530 nm/10 nm bandwidth; Emission: 590 nm/20 nm bandwith) were measured with an Infinite M1000 plate reader (Tecan).
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 178.15, ALogP -0.07, HBA 4, HBD 2, PSA 75.09, QED 0.55
Compound (SMILES): N=C(N)NOCCC(N)C(=O)O
InChIKey: FSBIGDSBMBYOPN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 176.18, ALogP -1.8, HBA 4, HBD 5, PSA 134.45, QED 0.15
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: AVKUERGKIZMTKX-NJBDSQKTSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.41, ALogP 0.32, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): NS(=O)(=O)OCCCCCCCCOS(N)(=O)=O
InChIKey: IPTXSYCLIWBHBX-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human full length membrane-bound carbonic anhydrase 14 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 304.39, ALogP -0.23, HBA 6, HBD 2, PSA 138.78, QED 0.51
Compound (SMILES): Oc1ncnc2nc(-c3ccccc3)c(-c3ccccc3)nc12
InChIKey: UMUYUDSQRKTBKA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 300.32, ALogP 3.46, HBA 5, HBD 1, PSA 71.79, QED 0.61
Compound (SMILES): C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1
InChIKey: VVOAZFWZEDHOOU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 266.34, ALogP 4.22, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VWUXBMIQPBEWFH-WCCTWKNTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 606.78, ALogP 8.68, HBA 3, HBD 2, PSA 63.52, QED 0.13
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12
InChIKey: JUZNIMUFDBIJCM-ANEDZVCMSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 = 19949.9 nM (pChEMBL 4.699999809265137)
Descriptors: MW 475.52, ALogP 0.94, HBA 7, HBD 5, PSA 156.27, QED 0.36
Compound (SMILES): N=C(N)NOCCC(N)C(=O)O
InChIKey: FSBIGDSBMBYOPN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 176.18, ALogP -1.8, HBA 4, HBD 5, PSA 134.45, QED 0.15
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: AVKUERGKIZMTKX-NJBDSQKTSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.41, ALogP 0.32, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1
InChIKey: VVOAZFWZEDHOOU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 266.34, ALogP 4.22, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VWUXBMIQPBEWFH-WCCTWKNTSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 606.78, ALogP 8.68, HBA 3, HBD 2, PSA 63.52, QED 0.13
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12
InChIKey: JUZNIMUFDBIJCM-ANEDZVCMSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 475.52, ALogP 0.94, HBA 7, HBD 5, PSA 156.27, QED 0.36
Compound (SMILES): N=C(N)NOCCC(N)C(=O)O
InChIKey: FSBIGDSBMBYOPN-UHFFFAOYSA-N
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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 176.18, ALogP -1.8, HBA 4, HBD 5, PSA 134.45, QED 0.15
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: AVKUERGKIZMTKX-NJBDSQKTSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.41, ALogP 0.32, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1
InChIKey: VVOAZFWZEDHOOU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 266.34, ALogP 4.22, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VWUXBMIQPBEWFH-WCCTWKNTSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 606.78, ALogP 8.68, HBA 3, HBD 2, PSA 63.52, QED 0.13
Compound (SMILES): CN1CCN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C1
InChIKey: YDGSHFJUSTYFRE-FTJBHMTQSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Concentration for 50% inhibition of human melanocortin-1 receptor expressed in CHO cells using [125I]-NDP-alpha-MSH as radioligand
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 557.75, ALogP 2.86, HBA 5, HBD 3, PSA 93.78, QED 0.48
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12
InChIKey: JUZNIMUFDBIJCM-ANEDZVCMSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.52, ALogP 0.94, HBA 7, HBD 5, PSA 156.27, QED 0.36
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: AVKUERGKIZMTKX-NJBDSQKTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.41, ALogP 0.32, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VWUXBMIQPBEWFH-WCCTWKNTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 606.78, ALogP 8.68, HBA 3, HBD 2, PSA 63.52, QED 0.13
Compound (SMILES): CN1CCN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C1
InChIKey: YDGSHFJUSTYFRE-FTJBHMTQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Concentration for 50% inhibition of human melanocortin-4 receptor expressed in CHO cells using [125I]NDP-alpha-MSH as radioligand
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 557.75, ALogP 2.86, HBA 5, HBD 3, PSA 93.78, QED 0.48
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12
InChIKey: JUZNIMUFDBIJCM-ANEDZVCMSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.52, ALogP 0.94, HBA 7, HBD 5, PSA 156.27, QED 0.36
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: AVKUERGKIZMTKX-NJBDSQKTSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.41, ALogP 0.32, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1
InChIKey: VVOAZFWZEDHOOU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 266.34, ALogP 4.22, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VWUXBMIQPBEWFH-WCCTWKNTSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 606.78, ALogP 8.68, HBA 3, HBD 2, PSA 63.52, QED 0.13
Compound (SMILES): CN1CCN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C1
InChIKey: YDGSHFJUSTYFRE-FTJBHMTQSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Effective concentration towards human melanocortin-1 receptor mediated cAMP accumulation in CHO cells
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 557.75, ALogP 2.86, HBA 5, HBD 3, PSA 93.78, QED 0.48
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12
InChIKey: JUZNIMUFDBIJCM-ANEDZVCMSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay (CRO assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.52, ALogP 0.94, HBA 7, HBD 5, PSA 156.27, QED 0.36
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: AVKUERGKIZMTKX-NJBDSQKTSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.41, ALogP 0.32, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1
InChIKey: VVOAZFWZEDHOOU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 266.34, ALogP 4.22, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VWUXBMIQPBEWFH-WCCTWKNTSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 606.78, ALogP 8.68, HBA 3, HBD 2, PSA 63.52, QED 0.13
Compound (SMILES): CN1CCN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C1
InChIKey: YDGSHFJUSTYFRE-FTJBHMTQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Concentration for 50% inhibition of human melanocortin-3 receptor expressed in CHO cells using [125I]NDP-alpha-MSH as radioligand
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 557.75, ALogP 2.86, HBA 5, HBD 3, PSA 93.78, QED 0.48
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12
InChIKey: JUZNIMUFDBIJCM-ANEDZVCMSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay (CRO assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.52, ALogP 0.94, HBA 7, HBD 5, PSA 156.27, QED 0.36
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: AVKUERGKIZMTKX-NJBDSQKTSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.41, ALogP 0.32, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1
InChIKey: VVOAZFWZEDHOOU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 266.34, ALogP 4.22, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VWUXBMIQPBEWFH-WCCTWKNTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 606.78, ALogP 8.68, HBA 3, HBD 2, PSA 63.52, QED 0.13
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12
InChIKey: JUZNIMUFDBIJCM-ANEDZVCMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards human CHRM1 in an in vitro assay measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.52, ALogP 0.94, HBA 7, HBD 5, PSA 156.27, QED 0.36