lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(/C=C/C(=O)O)cc1)c1ccccc1
InChIKey: HJQQVNIORAQATK-DDJBQNAASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 < 3.2 nM (pChEMBL 8.494999885559082)
Descriptors: MW 354.45, ALogP 6.15, HBA 1, HBD 1, PSA 37.3, QED 0.43
Compound (SMILES): CC12CC3CC(C)(C1)CC(N)(C3)C2
InChIKey: BUGYDGFZZOZRHP-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 179.31, ALogP 2.69, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): Cc1cc2nc(/C=C/c3cccnc3)[nH]c2cc1C
InChIKey: HBVOFLLJSMHEQA-AATRIKPKSA-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 249.32, ALogP 3.75, HBA 2, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): CCCn1c(=O)[nH]c2cc(-c3ccccc3)[nH]c2c1=O
InChIKey: BPDPDYKJBCCINO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [3H]PSB-11 binding to human Adenosine A3 receptor
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 269.3, ALogP 2.09, HBA 3, HBD 2, PSA 70.65, QED 0.76
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)OCCc1cccs1
InChIKey: KCGLTUBCAGZLHP-XYOKQWHBSA-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 315.35, ALogP 2.85, HBA 6, HBD 2, PSA 90.55, QED 0.38
Compound (SMILES): Cc1ccc(Nc2nc(O)c3[nH]cnc3n2)cc1
InChIKey: HFXAMEWMAYIKHR-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 2
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 241.25, ALogP 2.11, HBA 5, HBD 3, PSA 86.72, QED 0.64
Compound (SMILES): CCc1cccc(Nc2nc(O)c3[nH]cnc3n2)c1
InChIKey: RPKIAWXFDCYUPC-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against Herpes simplex virus type-I specific thymidine kinase
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 255.28, ALogP 2.36, HBA 5, HBD 3, PSA 86.72, QED 0.67
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(OCC(=O)N4CCN(Cc5ccccc5)CC4)cc3)nc2c1=O
InChIKey: AARZBDDJPFYPSG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [3H]PSB-11 binding to human Adenosine A3 receptor
Measurement: Ki = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 516.6, ALogP 2.6, HBA 7, HBD 2, PSA 116.32, QED 0.35
Compound (SMILES): Oc1[nH]c(Nc2ccccc2)nc2ncnc1-2
InChIKey: JDCULXHGRMPCAM-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 2
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 227.23, ALogP 1.75, HBA 5, HBD 3, PSA 86.72, QED 0.62
Compound (SMILES): Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIKey: LEZWWPYKPKIXLL-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 11202.1 nM (pChEMBL 4.949999809265137)
Descriptors: MW 381.69, ALogP 5.8, HBA 3, HBD 0, PSA 27.05, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(C[C@@H](C(=O)NC(C)(C)C)c2ccccc2)CC1
InChIKey: UMTDAKAAYOXIKU-HXUWFJFHSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 395.55, ALogP 3.52, HBA 4, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
InChIKey: SGTNSNPWRIOYBX-MHZLTWQESA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 454.61, ALogP 5.09, HBA 6, HBD 0, PSA 63.95, QED 0.42
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: XSMYYYQVWPZWIZ-IDTAVKCVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Ex vivo inhibition of guinea pig ileum twitch via Adenosine A1 receptor.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 369.81, ALogP 0.45, HBA 9, HBD 4, PSA 125.55, QED 0.57
Compound (SMILES): COc1c(OC)c(OC(C)=O)c2cc(Cl)ccc2c1OC(C)=O
InChIKey: IFWMVQUGSGWCRP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: The compound was tested for inhibitory activity against 5-Lipoxygenase in rat RBL-1
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 338.74, ALogP 3.36, HBA 6, HBD 0, PSA 71.06, QED 0.63
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: NGCFKFBXSAWULW-DZZYDSNESA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Effective concentration against Endothelin B receptor from rat cerebellum
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 837.98, ALogP 1.3, HBA 9, HBD 10, PSA 293.67, QED 0.06
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]c(-c3ccc(OCC(=O)NCCO)cc3)nc2c1=O
InChIKey: OKIZRSLVLMFZQA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [3H]PSB-11 binding to human Adenosine A3 receptor
Measurement: Ki = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 387.4, ALogP -0.02, HBA 7, HBD 4, PSA 142.1, QED 0.43
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)O)cc1
InChIKey: VDKFCCZUCXYILI-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 229.26, ALogP 0.36, HBA 3, HBD 2, PSA 83.47, QED 0.78
Compound (SMILES): O=C(O)C(=O)O.c1ccc(OCCNCC2COC(c3ccccc3)(c3ccccc3)O2)cc1
InChIKey: JAHHZJFOTROQSY-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Affinity constant towards human recombinant Alpha-1D adrenergic receptor using [3H]prazosin (from CHO cells) as radioligand by radioligand binding assay
Measurement: Ki = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 375.47, ALogP 3.97, HBA 4, HBD 1, PSA 39.72, QED 0.6
Compound (SMILES): CC(C)Oc1cccc(-n2c(CCc3c[nH]c4ccc(Br)cc34)nc3ccccc3c2=O)c1
InChIKey: KUECXUACQOYKNB-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 502.41, ALogP 6.2, HBA 4, HBD 1, PSA 59.91, QED 0.3
Compound (SMILES): COc1ccccc1OCCNCC1COC(c2ccccc2)(c2ccccc2)O1.O=C(O)C(=O)O
InChIKey: DOMFTTQPMVIEJM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Affinity constant towards human recombinant Alpha-1B adrenergic receptor using [3H]prazosin (from CHO cells) as radioligand by radioligand binding assay
Measurement: Ki = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 405.49, ALogP 3.98, HBA 5, HBD 1, PSA 48.95, QED 0.55
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(C(F)(F)F)c2)c2ccccc21
InChIKey: BSEAIIVNBLDSER-SJCJKPOMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 339.79, ALogP 5.55, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): COc1ccc(C(=O)N2CCCC2=O)cc1
InChIKey: ZXNRTKGTQJPIJK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 219.24, ALogP 1.46, HBA 3, HBD 0, PSA 46.61, QED 0.71
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: VGKDLMBJGBXTGI-SJCJKPOMSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): NC(=O)CN1CCCC1=O
InChIKey: GMZVRMREEHBGGF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 142.16, ALogP -0.91, HBA 2, HBD 1, PSA 63.4, QED 0.54
Compound (SMILES): NC(=O)CN1CC(O)CC1=O
InChIKey: IHLAQQPQKRMGSS-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 158.16, ALogP -1.94, HBA 3, HBD 2, PSA 83.63, QED 0.49
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(C(=N)N)c2)n1
InChIKey: APFKCRTWNKCURW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human factor Xa
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 474.55, ALogP 3.03, HBA 6, HBD 4, PSA 156.95, QED 0.25
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@H](CO)C(=O)N[C@H]2CSSC[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC2=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: ZUBDGKVDJUIMQQ-UBFCDGJISA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Compound was evaluated for the binding affinity to Endothelin A receptor in the rat atrium
Measurement: Ki = 0.034 nM (pChEMBL 10.470000267028809)
Descriptors: MW 2491.95
Compound (SMILES): Cn1nnc2c(C(N)=O)ncn2c1=O
InChIKey: BPEGJWRSRHCHSN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 194.15, ALogP -2.08, HBA 7, HBD 1, PSA 108.17, QED 0.56
Compound (SMILES): CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIKey: KYHQZNGJUGFTGR-UHFFFAOYSA-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 238.25, ALogP -1.19, HBA 7, HBD 1, PSA 82.05, QED 0.71
Compound (SMILES): CCC(=O)C1C2CCC(CC1c1ccc3ccccc3c1)N2
InChIKey: OLNNUDMXMOFMLE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity for the displacement of [3H]paroxetine binding to serotonin transporter (SERT) in rat frontal cortex membranes
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 293.41, ALogP 4.04, HBA 2, HBD 1, PSA 29.1, QED 0.92
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(C(=O)O)cc3)nc2c1=O
InChIKey: LMILITTYMRTXLT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [3H]PSB-11 binding to human Adenosine A3 receptor
Measurement: Ki = 4622 nM (pChEMBL 5.329999923706055)
Descriptors: MW 328.33, ALogP 1.58, HBA 5, HBD 3, PSA 120.84, QED 0.66
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccccc2)c2ccccc21
InChIKey: NVXPZMLRGBVYQV-YOEHRIQHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 237.35, ALogP 3.87, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CN(C)CCC(c1ccc(Br)cc1)c1ccccn1
InChIKey: ZDIGNSYAACHWNL-UHFFFAOYSA-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 319.25, ALogP 3.93, HBA 2, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): CN[C@@H]1CC[C@@H](c2ccc(Cl)cc2)c2ccccc21
InChIKey: LLMOMOOMHWFGRN-WMLDXEAASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 271.79, ALogP 4.53, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1
InChIKey: OYPPVKRFBIWMSX-SXGWCWSVSA-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 = 12999.9 nM (pChEMBL 4.889999866485596)
Descriptors: MW 317.23, ALogP 3.84, HBA 2, HBD 0, PSA 16.13, QED 0.85
Compound (SMILES): CN(C)C(=O)Oc1ccc[n+](C)c1.[Br-]
InChIKey: VNYBTNPBYXSMOO-UHFFFAOYSA-M
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 181.22, ALogP 0.57, HBA 2, HBD 0, PSA 33.42, QED 0.59
Compound (SMILES): CN[C@H]1CC[C@@H](c2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: NDGVHAIWRUCUAO-YOEHRIQHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 305.34, ALogP 4.89, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1
InChIKey: OROAFUQRIXKEMV-LDADJPATSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Compound was evaluated for inhibition of human CNR1 in an in vitro assay with cellular components measured by membrane filtration, radioligand displacement assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.52, ALogP 4.74, HBA 5, HBD 2, PSA 92.42, QED 0.46
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CCCC1[C@H]2O
InChIKey: CTLFZKBHJPSVMV-SHARSMKWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards opioid receptor kappa 2
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 247.34, ALogP 1.88, HBA 3, HBD 2, PSA 43.7, QED 0.8
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CCCC1C2
InChIKey: ZQJGRSYDDMBMPJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Opioid activity against delta-receptor of isolated mouse vas deferens(MVD) at 30 uM
Measurement: IC50 = 557 nM (pChEMBL 6.25)
Descriptors: MW 231.34, ALogP 2.91, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC1CCOC1
InChIKey: GLNXMFJBGJTSIU-DOFZRALJSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of MGL in rat cerebellum cytosolic fractions assessed as [3H]2-oleoylglycerol hydrolysis
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 388.59, ALogP 6.71, HBA 3, HBD 0, PSA 35.53, QED 0.17
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCC1CCCO1
InChIKey: QQFFLHVQHLWKTA-DOFZRALJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against G protein coupled human Cannabinoid receptor 2 using [3H]CP-55940 in HEK293 EBNA transfected cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 387.61, ALogP 6.43, HBA 2, HBD 1, PSA 38.33, QED 0.24
Compound (SMILES): COc1ccc(C(C)=O)c(F)c1CCNC(=O)Nc1ccc(Cl)cn1
InChIKey: IBZIVPBFTSKDAZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory effect on recombinant HIV- 1 reverse transcriptase which has a mutation Leu 100 to Ile 100 (clone 118)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 365.79, ALogP 3.45, HBA 4, HBD 2, PSA 80.32, QED 0.77
Compound (SMILES): CN[C@@H]1CC[C@@H](c2ccccc2)c2ccccc21
InChIKey: NVXPZMLRGBVYQV-WMLDXEAASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 237.35, ALogP 3.87, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(OC)cc2OC)cc1
InChIKey: HVAKUYCEWDPRCA-IZZDOVSWSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by fluorimetry
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 298.34, ALogP 3.61, HBA 4, HBD 0, PSA 44.76, QED 0.6
Compound (SMILES): S=C(NCCc1ccccn1)Nc1ccc(Br)cn1
InChIKey: HOCFDYZWQYGULA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of purified recombinant HIV-1 reverse transcriptase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 337.25, ALogP 2.77, HBA 3, HBD 2, PSA 49.84, QED 0.84
Compound (SMILES): COc1cc2c(cc1OC)C(C)=NCC2
InChIKey: VASUQTGZAPZKFK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 205.26, ALogP 2.07, HBA 3, HBD 0, PSA 30.82, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)CC[N+](C)=C2.[I-]
InChIKey: DMOMXUSXIBJYED-UHFFFAOYSA-M
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 206.26, ALogP 1.32, HBA 2, HBD 0, PSA 21.47, QED 0.68
Compound (SMILES): CN1c2cc3c(cc2N=C(c2ccc(C(=O)O)cc2)c2ccccc21)C(C)(C)CCC3(C)C
InChIKey: YZZAIQOVMHVWBS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 438.57, ALogP 6.98, HBA 3, HBD 1, PSA 52.9, QED 0.47
Compound (SMILES): CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2
InChIKey: MFWNKCLOYSRHCJ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.42, ALogP 2.32, HBA 4, HBD 1, PSA 50.16, QED 0.93
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(C(F)(F)F)cc2)c2ccccc21
InChIKey: LUOOAAZGJZAWFG-YOEHRIQHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 305.34, ALogP 4.89, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)cc2)c2ccccc21
InChIKey: LLMOMOOMHWFGRN-YOEHRIQHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 271.79, ALogP 4.53, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1nc2ncccc2o1
InChIKey: YMLAXVVBJJHSKD-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibitory concentration of fatty acid amide hydrolase using FP-Rh radioligand
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 384.56, ALogP 7.44, HBA 4, HBD 0, PSA 55.99, QED 0.17
Compound (SMILES): CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccc(O)cc1
InChIKey: WFXACEPWPCLBGC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H] N-methylscopolamine from human muscarinic M3 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis
Measurement: Ki = 52.2 nM (pChEMBL 7.28000020980835)
Descriptors: MW 341.45, ALogP 3.58, HBA 4, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3
InChIKey: RUZIUYOSRDWYQF-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 = 177.4 nM (pChEMBL 6.75)
Descriptors: MW 355.43, ALogP 3.47, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): c1ccc(-c2ccccn2)nc1
InChIKey: ROFVEXUMMXZLPA-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Stabilization of HIF-1alpha: The compounds were formulated with DMSO to form 30 mM stock solutions, and then formulated with analytical nutrient solution to form 2× working solutions, and seven final concentrations, 0.03, 0.1, 0.3, 1, 3, 10, 30 μM, were used for screening and obtaining dose-effect relationship. Positive compound bipyridine was formulated with DMSO to form 100 mM mother solution, and then formulated with analytical nutrient solution to form 2× working solution. The positive compound bipyridine in final concentration of 100 μM was used as control, and analytic nutrient solution with DMSO in a final concentration of 3 was used as solvent control.CHOhIR cells (purchased from Thermo Fisher Scientific) which stably expressed EGFP-HIF-1α fusion protein were cultured under 37° C. and 5% CO2 in F12 culture solution containing 0.5 mg/ml G418 and 10% FBS, transplanted in an amount of 0.8×104 cells/100 μl/well on a 96-well culture plate that could be subjected to fluorescence detection, and cultured under 37° C. and 5% CO2 for 18-24 h. The cells were washed with analytical nutritional solution in amount of 100 μl/well, added with analytical nutritional solution in amount of 100 μl/well, added with 2× drug in amount of 100 μl/well, and each concentration was repeated in 3 wells in parallel way. After the cells were incubated under 37° C. and 5% CO2 for 3 h, 12% formaldehyde in amount of 100 μl/well was added, fixation was carried out at room temperature for 30 min. Culture media was discarded, and the plate was washed with PBS twice, PBS containing 1 μM Hoechst was used, staining was performed at room temperature for 1 h. Detection was performed by IN Cell Analyzer 1000 live cell imaging system. Detection conditions were: 20× objective lens, excitation wavelength Ex=460 nm, emission wavelength Em=535 nm, exposure 300 ms to detect blue-fluorescence of cell nucleus passage; excitation wavelength Ex=475 nm, emission wavelength Em=535 nm, exposure 500 ms to detect green-fluorescence EGFP of cytoplasm passage, and pictures were taken continuously in 5 fields of view for each well. IN Cell Analyzer 1000 Multitarget Analysis Module of GE Company was used for analyzing aggregation of green-fluorescence of HIF-1α in cell nucleus, and BP100 μM treatment group was used as 100% activation of HIF-1α.
Measurement: EC50 = 41350 nM (pChEMBL 4.380000114440918)
Descriptors: MW 156.19, ALogP 2.14, HBA 2, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): c1cnc2c(c1)ccc1cccnc12
InChIKey: DGEZNRSVGBDHLK-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 180.21, ALogP 2.78, HBA 2, HBD 0, PSA 25.78, QED 0.5
Compound (SMILES): COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1
InChIKey: CJOFXWAVKWHTFT-XSFVSMFZSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.34, ALogP 3.2, HBA 4, HBD 1, PSA 56.84, QED 0.43
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(/C=C/C(=O)O)cc1)c1ccccc1
InChIKey: HJQQVNIORAQATK-DDJBQNAASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Suppression of ER alpha in human MCF7 cells after 24 hrs by immunostaining analysis
Measurement: IC50 > 1270 nM (pChEMBL 5.895999908447266)
Descriptors: MW 354.45, ALogP 6.15, HBA 1, HBD 1, PSA 37.3, QED 0.43
Compound (SMILES): CC12CC3CC(C)(C1)CC(N)(C3)C2
InChIKey: BUGYDGFZZOZRHP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometry Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF cells. (Class of assay: confirmatory) 
Measurement: Potency = 6561.4 nM (pChEMBL 5.179999828338623)
Descriptors: MW 179.31, ALogP 2.69, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)OCCc1cccs1
InChIKey: KCGLTUBCAGZLHP-XYOKQWHBSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 315.35, ALogP 2.85, HBA 6, HBD 2, PSA 90.55, QED 0.38
Compound (SMILES): Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIKey: LEZWWPYKPKIXLL-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.69, ALogP 5.8, HBA 3, HBD 0, PSA 27.05, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(C[C@@H](C(=O)NC(C)(C)C)c2ccccc2)CC1
InChIKey: UMTDAKAAYOXIKU-HXUWFJFHSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 395.55, ALogP 3.52, HBA 4, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
InChIKey: SGTNSNPWRIOYBX-MHZLTWQESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 454.61, ALogP 5.09, HBA 6, HBD 0, PSA 63.95, QED 0.42
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: XSMYYYQVWPZWIZ-IDTAVKCVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: In vitro binding affinity towards human adenosine A1 receptor by [3H]DPCPX displacement.
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 369.81, ALogP 0.45, HBA 9, HBD 4, PSA 125.55, QED 0.57
Compound (SMILES): COc1c(OC)c(OC(C)=O)c2cc(Cl)ccc2c1OC(C)=O
InChIKey: IFWMVQUGSGWCRP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase of RBL-1 cell line
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 338.74, ALogP 3.36, HBA 6, HBD 0, PSA 71.06, QED 0.63
Compound (SMILES): O=C(O)C(=O)O.c1ccc(OCCNCC2COC(c3ccccc3)(c3ccccc3)O2)cc1
InChIKey: JAHHZJFOTROQSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-OH-DPAT from human recombinant 5HT1A receptor expressed in HeLa cells after 30 mins by liquid scintillation counting
Measurement: Ki = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 375.47, ALogP 3.97, HBA 4, HBD 1, PSA 39.72, QED 0.6
Compound (SMILES): CC(C)Oc1cccc(-n2c(CCc3c[nH]c4ccc(Br)cc34)nc3ccccc3c2=O)c1
InChIKey: KUECXUACQOYKNB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 502.41, ALogP 6.2, HBA 4, HBD 1, PSA 59.91, QED 0.3
Compound (SMILES): COc1ccccc1OCCNCC1COC(c2ccccc2)(c2ccccc2)O1.O=C(O)C(=O)O
InChIKey: DOMFTTQPMVIEJM-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Affinity constant towards human recombinant Alpha-1D adrenergic receptor using [3H]prazosin (from CHO cells) as radioligand by radioligand binding assay
Measurement: Ki = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 405.49, ALogP 3.98, HBA 5, HBD 1, PSA 48.95, QED 0.55
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(C(F)(F)F)c2)c2ccccc21
InChIKey: BSEAIIVNBLDSER-SJCJKPOMSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothalamus, using [3H]norepinephrine
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 339.79, ALogP 5.55, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): COc1ccc(C(=O)N2CCCC2=O)cc1
InChIKey: ZXNRTKGTQJPIJK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 219.24, ALogP 1.46, HBA 3, HBD 0, PSA 46.61, QED 0.71
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: VGKDLMBJGBXTGI-SJCJKPOMSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells. (Class of assay: confirmatory) 
Measurement: Potency = 26121.6 nM (pChEMBL 4.579999923706055)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): NC(=O)CN1CCCC1=O
InChIKey: GMZVRMREEHBGGF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 142.16, ALogP -0.91, HBA 2, HBD 1, PSA 63.4, QED 0.54
Compound (SMILES): NC(=O)CN1CC(O)CC1=O
InChIKey: IHLAQQPQKRMGSS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 158.16, ALogP -1.94, HBA 3, HBD 2, PSA 83.63, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@H](CO)C(=O)N[C@H]2CSSC[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC2=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: ZUBDGKVDJUIMQQ-UBFCDGJISA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Compound was evaluated for the binding affinity to Endothelin B receptor in the rat cerebellum
Measurement: Ki = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 2491.95
Compound (SMILES): Cn1nnc2c(C(N)=O)ncn2c1=O
InChIKey: BPEGJWRSRHCHSN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG 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 194.15, ALogP -2.08, HBA 7, HBD 1, PSA 108.17, QED 0.56
Compound (SMILES): CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIKey: KYHQZNGJUGFTGR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 238.25, ALogP -1.19, HBA 7, HBD 1, PSA 82.05, QED 0.71
Compound (SMILES): CCC(=O)C1C2CCC(CC1c1ccc3ccccc3c1)N2
InChIKey: OLNNUDMXMOFMLE-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Affinity for the displacement of [3H]paroxetine binding to norepinephrine transporter (NET) in rat frontal cortex membranes
Measurement: Ki = 2.05 nM (pChEMBL 8.6899995803833)
Descriptors: MW 293.41, ALogP 4.04, HBA 2, HBD 1, PSA 29.1, QED 0.92
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccccc2)c2ccccc21
InChIKey: NVXPZMLRGBVYQV-YOEHRIQHSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothalamus, using [3H]norepinephrine
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 237.35, ALogP 3.87, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CN(C)CCC(c1ccc(Br)cc1)c1ccccn1
InChIKey: ZDIGNSYAACHWNL-UHFFFAOYSA-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 319.25, ALogP 3.93, HBA 2, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): CN[C@@H]1CC[C@@H](c2ccc(Cl)cc2)c2ccccc21
InChIKey: LLMOMOOMHWFGRN-WMLDXEAASA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothalamus, using [3H]norepinephrine
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 271.79, ALogP 4.53, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1
InChIKey: OYPPVKRFBIWMSX-SXGWCWSVSA-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 317.23, ALogP 3.84, HBA 2, HBD 0, PSA 16.13, QED 0.85
Compound (SMILES): CN(C)C(=O)Oc1ccc[n+](C)c1.[Br-]
InChIKey: VNYBTNPBYXSMOO-UHFFFAOYSA-M
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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 181.22, ALogP 0.57, HBA 2, HBD 0, PSA 33.42, QED 0.59
Compound (SMILES): CN[C@H]1CC[C@@H](c2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: NDGVHAIWRUCUAO-YOEHRIQHSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothalamus, using [3H]norepinephrine
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 305.34, ALogP 4.89, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1
InChIKey: OROAFUQRIXKEMV-LDADJPATSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Compound was evaluated for inhibition of human AGTR2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.52, ALogP 4.74, HBA 5, HBD 2, PSA 92.42, QED 0.46
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CCCC1C2
InChIKey: ZQJGRSYDDMBMPJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO radioligand binding to rat brain opioid receptor mu 1.
Measurement: IC50 = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 231.34, ALogP 2.91, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC1CCOC1
InChIKey: GLNXMFJBGJTSIU-DOFZRALJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat cerebellum membranes assessed as [3H]anandamide hydrolysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 388.59, ALogP 6.71, HBA 3, HBD 0, PSA 35.53, QED 0.17
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCC1CCCO1
InChIKey: QQFFLHVQHLWKTA-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to CB1 cannabinoid receptor using [3H]WIN-55212-2 in rat cerebellum membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 387.61, ALogP 6.43, HBA 2, HBD 1, PSA 38.33, QED 0.24
Compound (SMILES): COc1ccc(C(C)=O)c(F)c1CCNC(=O)Nc1ccc(Cl)cn1
InChIKey: IBZIVPBFTSKDAZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory effect on recombinant HIV- 1 reverse transcriptase which has a mutation Tyr 181 to Cys 181 (clone 90)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 365.79, ALogP 3.45, HBA 4, HBD 2, PSA 80.32, QED 0.77
Compound (SMILES): CN[C@@H]1CC[C@@H](c2ccccc2)c2ccccc21
InChIKey: NVXPZMLRGBVYQV-WMLDXEAASA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothalamus, using [3H]norepinephrine
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 237.35, ALogP 3.87, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): S=C(NCCc1ccccn1)Nc1ccc(Br)cn1
InChIKey: HOCFDYZWQYGULA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Ile100) HIV-1 (IIIB) RT
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 337.25, ALogP 2.77, HBA 3, HBD 2, PSA 49.84, QED 0.84
Compound (SMILES): COc1cc2c(cc1OC)C(C)=NCC2
InChIKey: VASUQTGZAPZKFK-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 205.26, ALogP 2.07, HBA 3, HBD 0, PSA 30.82, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)CC[N+](C)=C2.[I-]
InChIKey: DMOMXUSXIBJYED-UHFFFAOYSA-M
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 206.26, ALogP 1.32, HBA 2, HBD 0, PSA 21.47, QED 0.68
Compound (SMILES): CN1c2cc3c(cc2N=C(c2ccc(C(=O)O)cc2)c2ccccc21)C(C)(C)CCC3(C)C
InChIKey: YZZAIQOVMHVWBS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 438.57, ALogP 6.98, HBA 3, HBD 1, PSA 52.9, QED 0.47
Compound (SMILES): CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2
InChIKey: MFWNKCLOYSRHCJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.42, ALogP 2.32, HBA 4, HBD 1, PSA 50.16, QED 0.93
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(C(F)(F)F)cc2)c2ccccc21
InChIKey: LUOOAAZGJZAWFG-YOEHRIQHSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothalamus, using [3H]norepinephrine
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 305.34, ALogP 4.89, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)cc2)c2ccccc21
InChIKey: LLMOMOOMHWFGRN-YOEHRIQHSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothalamus, using [3H]norepinephrine
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 271.79, ALogP 4.53, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1nc2ncccc2o1
InChIKey: YMLAXVVBJJHSKD-KTKRTIGZSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibitory concentration of triacylgylcerol hydrolase using FP-Rh radioligand
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 384.56, ALogP 7.44, HBA 4, HBD 0, PSA 55.99, QED 0.17
Compound (SMILES): CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccc(O)cc1
InChIKey: WFXACEPWPCLBGC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H] N-methylscopolamine from human muscarinic M2 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis
Measurement: Ki = 0.165 nM (pChEMBL 9.779999732971191)
Descriptors: MW 341.45, ALogP 3.58, HBA 4, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3
InChIKey: RUZIUYOSRDWYQF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 355.43, ALogP 3.47, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): c1ccc(-c2ccccn2)nc1
InChIKey: ROFVEXUMMXZLPA-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: Inhibition of prolyl 4-hydroxylase by chromatographic determination of [14C]-succinic acid on ion-exchange minicolumna
Measurement: IC50 = 34200 nM (pChEMBL 4.46999979019165)
Descriptors: MW 156.19, ALogP 2.14, HBA 2, HBD 0, PSA 25.78, QED 0.63