lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: QTRGGBVZQYMUBP-DEOSSOPVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro affinity at Beta-2 adrenergic receptor in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 527.64, ALogP 3.5, HBA 7, HBD 5, PSA 136.99, QED 0.2
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1)c1ccccc1
InChIKey: QSWLIXFWXBYMEU-MHZLTWQESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro affinity at Beta-2 adrenergic receptor in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 561.66, ALogP 4.02, HBA 7, HBD 5, PSA 136.99, QED 0.16
Compound (SMILES): CC(C)OC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: NMWBSUPOLBWSNJ-DEOSSOPVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro affinity at Beta-2 adrenergic receptor in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 543.64, ALogP 3.72, HBA 8, HBD 5, PSA 146.22, QED 0.21
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: OLFVBZIOYZQFHE-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro affinity at Beta-2 adrenergic receptor in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 499.59, ALogP 2.72, HBA 7, HBD 5, PSA 136.99, QED 0.24
Compound (SMILES): CC(C)c1cccc(C(C)C)c1O
InChIKey: OLBCVFGFOZPWHH-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 178.27, ALogP 3.64, HBA 1, HBD 1, PSA 20.23, QED 0.73
Compound (SMILES): CN(C)Cc1ccc(CSCCCSCc2ccc(CN(C)C)o2)o1
InChIKey: ZYKGNFBRZVTSQT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Mus musculus
UniProt: P12657
Assay: Compound was evaluated for the competitive inhibition of [3H]pirenzepine binding to Muscarinic acetylcholine receptor M1 of mouse cerebral cortex
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 382.6, ALogP 4.55, HBA 6, HBD 0, PSA 32.76, QED 0.5
Compound (SMILES): CCCCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: LXOPRJUSISCNMX-LJAQVGFWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro affinity at Beta-2 adrenergic receptor in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 612.79, ALogP 5.25, HBA 7, HBD 6, PSA 149.02, QED 0.1
Compound (SMILES): CC(C)NC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: GCDVNVPWCPMBAU-DEOSSOPVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro affinity at Beta-2 adrenergic receptor in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 542.66, ALogP 3.29, HBA 7, HBD 6, PSA 149.02, QED 0.18
Compound (SMILES): CCCCCCN(C)C(=O)N(C)c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: YMOLTQUYGLBVRU-LJAQVGFWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro affinity at Beta-2 adrenergic receptor in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 612.79, ALogP 4.83, HBA 7, HBD 4, PSA 131.44, QED 0.16
Compound (SMILES): O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1
InChIKey: SHZKQBHERIJWAO-AATRIKPKSA-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 228.25, ALogP 2.03, HBA 3, HBD 1, PSA 55.12, QED 0.81
Compound (SMILES): COC(=O)C1Cc2c([nH]c3ccccc23)C(C)N1
InChIKey: WZHYQHKXXRMALW-UHFFFAOYSA-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 244.29, ALogP 1.92, HBA 3, HBD 2, PSA 54.12, QED 0.75
Compound (SMILES): O=C(O)c1cc2c3ccccc3nc-2c[nH]1
InChIKey: AQDZTJDUYKBYKF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 212.21, ALogP 2.37, HBA 2, HBD 2, PSA 65.98, QED 0.65
Compound (SMILES): Cc1cccc(C(=O)N2CCC(N3CCC(Cc4ccc(S(=O)(=O)c5cccc(Cl)c5)cc4)CC3)CC2)c1N
InChIKey: VMJKUCKTXMESQR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to human M3 muscarinic receptor
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 566.17, ALogP 5.62, HBA 5, HBD 1, PSA 83.71, QED 0.39
Compound (SMILES): Cc1nccc2c1[nH]c1ccccc12
InChIKey: PSFDQSOCUJVVGF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 182.23, ALogP 3.02, HBA 1, HBD 1, PSA 28.68, QED 0.57
Compound (SMILES): Fc1ccc(CN2C3CCC2CC(OC(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1
InChIKey: BYLRMZMKZKCWAA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity against Muscarinic acetylcholine receptor M1 sites of rat
Measurement: Ki = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 437.51, ALogP 6.41, HBA 2, HBD 0, PSA 12.47, QED 0.44
Compound (SMILES): c1ccc2c(c1)[nH]c1cnccc12
InChIKey: AIFRHYZBTHREPW-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 168.2, ALogP 2.72, HBA 1, HBD 1, PSA 28.68, QED 0.55
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3Cc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: YDSZXMRCXLHXST-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Compound is tested for displacement of [3H]pirenzepine at Metabotropic glutamate receptor 1 in Rat brain homogenate.
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 419.51, ALogP 6.27, HBA 2, HBD 0, PSA 12.47, QED 0.47
Compound (SMILES): CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12
InChIKey: CNBGNNVCVSKAQZ-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 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 309.41, ALogP 3.42, HBA 4, HBD 0, PSA 30.29, QED 0.63
Compound (SMILES): CCCCN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: HZEVDVGPBUFIAW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4R expressed in HEK293 cell membranes incubated for 1 hr by radioligand binding assay
Measurement: Ki = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 385.5, ALogP 5.87, HBA 2, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(CN2CCC(C)(C)C2=O)c1
InChIKey: NBDFXMDYBLSGLX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Compound was evaluated for its binding affinity towards human Endothelin A receptor
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 659.85, ALogP 6.76, HBA 7, HBD 1, PSA 125.18, QED 0.24
Compound (SMILES): Cc1sc2nc(SCCCN3CCN(c4ncccn4)CC3)n(N)c(=O)c2c1C
InChIKey: FBVVCNRRXMQYPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro inhibitory concentration against radioligand [3H]mesulergine binding to 5-hydroxytryptamine 2C receptor in pig cortical membrane
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 431.59, ALogP 1.88, HBA 10, HBD 1, PSA 93.17, QED 0.27
Compound (SMILES): COc1ccccc1N1CCN(CCCSc2nc3sc(C)c(C)c3c(=O)n2N)CC1
InChIKey: ZDQFLGSBTLYBIX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro inhibitory concentration against radioligand [3H]ketanserin binding to 5-hydroxytryptamine 2A receptor in rat cortical membrane
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 459.64, ALogP 3.1, HBA 9, HBD 1, PSA 76.62, QED 0.25
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3CC2CC2)c2ccc(F)cc2)cc1
InChIKey: PMCPPYXVCCGLLE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Compound was evaluated for binding to Norepinephrine Transporter (NET) using [3H]desmethylimipramine as radioligand
Measurement: Ki = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 383.48, ALogP 5.48, HBA 2, HBD 0, PSA 12.47, QED 0.66
Compound (SMILES): CN(C)CCc1c[nH]c2ccccc12
InChIKey: DMULVCHRPCFFGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Compound was tested for the displacement of [125I]DOI from clone human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 188.27, ALogP 2.27, HBA 1, HBD 1, PSA 19.03, QED 0.78
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(O)cc12
InChIKey: VTTONGPRPXSUTJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Evaluated for the binding affinity to porcine choroid plexus at 5-hydroxytryptamine 2C receptor binding site by using [3H]-MES as a radioligand.
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 204.27, ALogP 1.98, HBA 2, HBD 2, PSA 39.26, QED 0.8
Compound (SMILES): C=CCN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: WDOKGNOTOAMJEX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro inhibition of dopamine uptake in rat tissue, was determined using [3H]DAU as radioligand
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 369.45, ALogP 5.25, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3Cc2cccc3ccccc23)c2ccc(F)cc2)cc1
InChIKey: WCFAGISVWLBGAX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from the dopamine transporter in rat caudate putamen
Measurement: Ki = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 469.58, ALogP 7.42, HBA 2, HBD 0, PSA 12.47, QED 0.29
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(CCc2ccc(N=C=S)cc2)CC1
InChIKey: VDKBIFPJULZUPU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 393.56, ALogP 4.87, HBA 4, HBD 0, PSA 35.91, QED 0.5
Compound (SMILES): CSc1ccc2c(c1)[C@H](N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: RLJFTICUTYVZDG-GOSISDBHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 356.56, ALogP 4.4, HBA 4, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): CSc1ccc2c(c1)[C@@H](N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: RLJFTICUTYVZDG-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards 5-hydroxytryptamine 7 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 356.56, ALogP 4.4, HBA 4, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCNC[C@H]1COc2ccccc2O1
InChIKey: HCVRCHQFYYZPHT-KRWDZBQOSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.49, ALogP 2.91, HBA 5, HBD 1, PSA 67.87, QED 0.58
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3CCCc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: CYUGXTVDOUZASH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Compound was evaluated for binding to Norepinephrine Transporter (NET) using [3H]desmethylimipramine as radioligand
Measurement: Ki = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 447.57, ALogP 6.7, HBA 2, HBD 0, PSA 12.47, QED 0.38
Compound (SMILES): CC(C)NC[C@@H](O)COc1cccc2ccccc12
InChIKey: AQHHHDLHHXJYJD-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity against 5-HT1B receptor in rat frontal cortex using [3H]-5-HT in presence of 0.1 uM [3H]-8-OH-DPAT as a radioligand
Measurement: IC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 259.35, ALogP 2.58, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCNCC1COc2ccccc2O1
InChIKey: HCVRCHQFYYZPHT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 386.49, ALogP 2.91, HBA 5, HBD 1, PSA 67.87, QED 0.58
Compound (SMILES): Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O
InChIKey: OIRDTQYFTABQOQ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 267.25, ALogP -1.98, HBA 9, HBD 4, PSA 139.54, QED 0.49
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3Cc2ccc(Cl)c(Cl)c2)c2ccc(F)cc2)cc1
InChIKey: NCXZEVAISDJVIG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from the dopamine transporter in rat caudate putamen
Measurement: Ki = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 488.4, ALogP 7.57, HBA 2, HBD 0, PSA 12.47, QED 0.35
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3)c2ccc(F)cc2)cc1
InChIKey: ZBKITZYQNFJNIF-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Compound was evaluated for binding to Norepinephrine Transporter (NET).
Measurement: Ki > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 329.39, ALogP 4.35, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)N(Cc1cccc[n+]1CC)C(C)=O)OC.[Cl-]
InChIKey: APUCCVGQZPNXIO-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Ability to displace [3H]PAF from its Platelet Activating Factor (PAF) receptor in rabbit platelet membrane in vitro.
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 606.87, ALogP 7.48, HBA 6, HBD 1, PSA 98.05, QED 0.09
Compound (SMILES): Cc1noc(C2=CCCN(C)C2)n1
InChIKey: BKFJSSZEZLOHAQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERZ3
Assay: Tested against Muscarinic acetylcholine receptor M3 expressed in A9 L cell line
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 179.22, ALogP 1.1, HBA 4, HBD 0, PSA 42.16, QED 0.65
Compound (SMILES): Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O
InChIKey: JMPFSEBWVLAJKM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 663.08, ALogP 7.12, HBA 3, HBD 2, PSA 73.12, QED 0.29
Compound (SMILES): CC(C)[C@@H](N)CN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: FJEFLHYWSUMBKN-GVWQBGCGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from Sprague-Dawley rat brain DAT after 120 mins by liquid scintillation counting method
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 414.54, ALogP 5.05, HBA 3, HBD 1, PSA 38.49, QED 0.69
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CCNC(=O)CN2CCCCCC2=O)CC1
InChIKey: XHBOWUOETHUEOP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding constant measured against Alpha-1A adrenergic receptor in human prostate; ++:moderately active
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 416.57, ALogP 2.11, HBA 5, HBD 1, PSA 65.12, QED 0.7
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CCNC(=O)CN2CCCCC2=O)CC1
InChIKey: IIRJWNCOXHFIBK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding constant measured against Alpha-1A adrenergic receptor in human prostate; ++:moderately active
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 402.54, ALogP 1.72, HBA 5, HBD 1, PSA 65.12, QED 0.72
Compound (SMILES): C[C@H](N)Cc1c[nH]cn1
InChIKey: XNQIOISZPFVUFG-YFKPBYRVSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in Sf9 cells coexpressing RGS19, Galphai2, Gbeta1gamma2
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 125.17, ALogP 0.3, HBA 2, HBD 2, PSA 54.7, QED 0.6
Compound (SMILES): CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1
InChIKey: SOYKEARSMXGVTM-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Compound was evaluated for inhibition of human PDE6A in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.8, ALogP 3.82, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): C[C@@H](N)Cc1c[nH]cn1
InChIKey: XNQIOISZPFVUFG-RXMQYKEDSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells by CRE-beta galactosidase reporter gene assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 125.17, ALogP 0.3, HBA 2, HBD 2, PSA 54.7, QED 0.6
Compound (SMILES): CNCCc1cnc[nH]1
InChIKey: PHSPJQZRQAJPPF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 125.17, ALogP 0.17, HBA 2, HBD 2, PSA 40.71, QED 0.6
Compound (SMILES): COc1cc(NC(C)CCCN)c2ncccc2c1
InChIKey: INDBQLZJXZLFIT-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by malachite green dye based spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.35, ALogP 2.78, HBA 4, HBD 2, PSA 60.17, QED 0.84
Compound (SMILES): O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
InChIKey: UFBJCMHMOXMLKC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 184.11, ALogP 1.21, HBA 5, HBD 1, PSA 106.51, QED 0.55
Compound (SMILES): c1csc(-c2cn3c(n2)SCC3)c1
InChIKey: SSOPPFVENQERAP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 208.31, ALogP 2.72, HBA 4, HBD 0, PSA 17.82, QED 0.72
Compound (SMILES): Cc1nc[nH]c1CCN
InChIKey: UGYXPZQILZRKJJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q91ZY2
Assay: Agonist activity at mouse histamine H4 receptor
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 125.17, ALogP 0.22, HBA 2, HBD 2, PSA 54.7, QED 0.59
Compound (SMILES): CSc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1
InChIKey: CWBUUUHKRWGIGX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 value against Prostaglandin G/H synthase 1 of human platelet rich plasma
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 336.53, ALogP 5.23, HBA 5, HBD 1, PSA 46.01, QED 0.76
Compound (SMILES): O=P(O)(O)C(Cl)(Cl)P(=O)(O)O
InChIKey: ACSIXWWBWUQEHA-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 244.89, ALogP 0.43, HBA 2, HBD 4, PSA 115.06, QED 0.41
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(N)s2)cc(C(C)(C)C)c1O
InChIKey: ZCHIJNKLPIPVGQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 value against Prostaglandin G/H synthase 1 of human platelet rich plasma
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 305.45, ALogP 4.09, HBA 5, HBD 2, PSA 72.03, QED 0.83
Compound (SMILES): C=C(C)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3=O)O1
InChIKey: JUVIOZPCNVVQFO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 394.42, ALogP 3.7, HBA 6, HBD 0, PSA 63.22, QED 0.74
Compound (SMILES): C/N=C(\S)NCCCCc1c[nH]cn1
InChIKey: HXRBAVXGYZUSED-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [125 I]iodoaminopotentidine bound to membranes of CHO cells expressing human H2 receptors
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 212.32, ALogP 1.24, HBA 2, HBD 3, PSA 53.07, QED 0.3
Compound (SMILES): Cn1cnc(CCN)c1
InChIKey: FHQDWPCFSJMNCT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 125.17, ALogP -0.08, HBA 3, HBD 1, PSA 43.84, QED 0.6
Compound (SMILES): CNC(C)Cc1ccccc1
InChIKey: MYWUZJCMWCOHBA-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q8BRU6
Assay: Inhibition of VMAT2 in C57Bl/6J mouse striatal membranes assessed as reduction in [3H[-5HT uptake pre-incubated for 10 mins before [3H[-5HT addition and measured after 8 mins
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 149.24, ALogP 1.84, HBA 1, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): Cc1cc(=O)oc2c(O)c(O)ccc12
InChIKey: NWQBYMPNIJXFNQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 192.17, ALogP 1.51, HBA 4, HBD 2, PSA 70.67, QED 0.49
Compound (SMILES): CN(C)CCCSC(=N)N
InChIKey: OLHQOJYVQUNWPL-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in Sf9 cells coexpressing RGS19, Galphai2, Gbeta1gamma2
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 161.27, ALogP 0.56, HBA 3, HBD 2, PSA 53.11, QED 0.36
Compound (SMILES): Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl
InChIKey: SBDNJUWAMKYJOX-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 296.15, ALogP 4.74, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): Cc1cc(=O)oc2cc(O)cc(O)c12
InChIKey: QNVWGEJMXOQQPM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 192.17, ALogP 1.51, HBA 4, HBD 2, PSA 70.67, QED 0.62
Compound (SMILES): Cc1cc(=O)oc2cc(O)ccc12
InChIKey: HSHNITRMYYLLCV-UHFFFAOYSA-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 176.17, ALogP 1.81, HBA 3, HBD 1, PSA 50.44, QED 0.62
Compound (SMILES): CC(=O)Oc1ccc2c(C)cc(=O)oc2c1
InChIKey: HXVZGASCDAGAPS-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation from Single Well HTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID701]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 218.21, ALogP 2.03, HBA 4, HBD 0, PSA 56.51, QED 0.42
Compound (SMILES): COC(=O)Cc1cc(=O)oc2cc(O)ccc12
InChIKey: YRNMDWOVAZLMDY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 234.21, ALogP 1.21, HBA 5, HBD 1, PSA 76.74, QED 0.62
Compound (SMILES): COc1ccc2c(C)cc(=O)oc2c1
InChIKey: UDFPKNSWSYBIHO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 190.2, ALogP 2.11, HBA 3, HBD 0, PSA 39.44, QED 0.65
Compound (SMILES): Cc1[nH]cnc1CSCCNC(=N)NCCCc1c[nH]cn1
InChIKey: MURRAGMMNAYLNA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to the human histamine H3 receptor
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 321.45, ALogP 1.42, HBA 4, HBD 5, PSA 105.27, QED 0.27
Compound (SMILES): C/N=C(/NC#N)NCCSCc1csc(NC(=N)N)n1
InChIKey: YDDXVAXDYKBWDX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 312.43, ALogP 0.33, HBA 6, HBD 5, PSA 135, QED 0.17
Compound (SMILES): O=C(O)Cc1cc(=O)oc2cc(O)ccc12
InChIKey: BNHPMQBVNXMPDU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Compound was tested for inhibitory concentration against rat lens aldose reductase (noncompetitive inhibition type)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 220.18, ALogP 1.13, HBA 4, HBD 2, PSA 87.74, QED 0.74
Compound (SMILES): COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
InChIKey: YECBIJXISLIIDS-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibition of histamine H1 receptor
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 285.39, ALogP 2.66, HBA 4, HBD 0, PSA 28.6, QED 0.78
Compound (SMILES): COc1ccc2c(C(=O)O)cc(=O)oc2c1
InChIKey: IHHLDCASADSHEG-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by stopped flow CO2 hydration assay
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 220.18, ALogP 1.5, HBA 4, HBD 1, PSA 76.74, QED 0.78
Compound (SMILES): Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: JUQLTPCYUFPYKE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 477.58, ALogP 5.48, HBA 5, HBD 0, PSA 37.61, QED 0.38
Compound (SMILES): OCCN1CCN(C2CC(c3ccc(F)cc3)c3ccc(C(F)(F)F)cc32)CC1
InChIKey: JSBWGXQXCRYYTG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 408.44, ALogP 4.03, HBA 3, HBD 1, PSA 26.71, QED 0.77
Compound (SMILES): CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: UUPNFNCKGJOLQE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of [125I]AII binding to angiotensin II receptor of bovine adrenal cortex
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 398.89, ALogP 4.78, HBA 4, HBD 2, PSA 75.35, QED 0.57
Compound (SMILES): O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1
InChIKey: GZKLJWGUPQBVJQ-UHFFFAOYSA-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 = 17999.9 nM (pChEMBL 4.75)
Descriptors: MW 440.95, ALogP 4.63, HBA 3, HBD 1, PSA 40.51, QED 0.63
Compound (SMILES): O=NN(CCCl)C(=O)NCCCl
InChIKey: DLGOEMSEDOSKAD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 214.05, ALogP 1.16, HBA 3, HBD 1, PSA 61.77, QED 0.42
Compound (SMILES): Cc1cccc(S(=O)(=O)N(C)[C@H](C)CCN2CCC(C)CC2)c1
InChIKey: AGVNHDNTFYHZNL-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards 5-hydroxytryptamine receptor 7 on rat hypothalamus membranes using [3H]5-CT as radioligand.
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 338.52, ALogP 3.13, HBA 3, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): CC1CCC(NC(=O)N(CCCl)N=O)CC1
InChIKey: FVLVBPDQNARYJU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 247.73, ALogP 2.5, HBA 3, HBD 1, PSA 61.77, QED 0.47
Compound (SMILES): O=NN(CCCl)C(=O)NC1CCCCC1
InChIKey: GQYIWUVLTXOXAJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 233.7, ALogP 2.25, HBA 3, HBD 1, PSA 61.77, QED 0.46
Compound (SMILES): NCCCC(=O)O
InChIKey: BTCSSZJGUNDROE-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit gamma-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23574
Assay: In vitro inhibition of [3H]GABA binding to Gamma-aminobutyric acid receptor of rat brain synaptic membranes
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 103.12, ALogP -0.19, HBA 2, HBD 2, PSA 63.32, QED 0.52
Compound (SMILES): Cc1cccc(S(=O)(=O)N2CCC[C@@H]2CCN2CCC(C)CC2)c1
InChIKey: YVWGGGGMRDLOGA-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Binding affinity towards 5-hydroxytryptamine 1E receptor (human cloned receptor) in CHO cells using [3H]5-HT as radioligand.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 350.53, ALogP 3.27, HBA 3, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): CN1C[C@@H](NS(=O)(=O)N(C)C)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21
InChIKey: JLVHTNZNKOSCNB-YSVLISHTSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Non-selective inhibitory activity was determined against 5-hydroxytryptamine 7 receptor
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 362.5, ALogP 1.29, HBA 4, HBD 1, PSA 57.58, QED 0.9
Compound (SMILES): CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]c(Br)c(c34)C[C@H]2N(C)C1
InChIKey: VKRAXSZEDRWLAG-SJKOYZFVSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Mus musculus
UniProt: P30966
Assay: Binding affinity towards mouse 5-hydroxytryptamine 5A receptor was evaluated using [125I]-2-iodo LSD as radioligand
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 402.34, ALogP 3.67, HBA 2, HBD 1, PSA 39.34, QED 0.85
Compound (SMILES): C[C@@H]1CN(CCCn2c3ccccc3c3ccccc32)C[C@H](C)N1
InChIKey: GUDVQJXODNJRIJ-CALCHBBNSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 321.47, ALogP 3.87, HBA 3, HBD 1, PSA 20.2, QED 0.79
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: YJLKYUMEUZAMMP-IWIISZHXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 in guinea pig brain homogenate using [3H]- U-69593 as radioligand
Measurement: IC50 = 0.114 nM (pChEMBL 9.9399995803833)
Descriptors: MW 1603
Compound (SMILES): CC1CC(O)=NN=C1c1ccc(-n2ccnc2)cc1
InChIKey: AEZZPAQOEUQNBB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4DE (PDE4DE) in baculovirus expression system
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 254.29, ALogP 2.57, HBA 4, HBD 1, PSA 62.77, QED 0.89
Compound (SMILES): O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1
InChIKey: JCKYGMPEJWAADB-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 Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 304.22, ALogP 3.38, HBA 2, HBD 1, PSA 40.54, QED 0.71
Compound (SMILES): CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1
InChIKey: JJCFRYNCJDLXIK-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 287.41, ALogP 4.7, HBA 1, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): C[C@@H]1O[C@H](C[N+](C)(C)C)C[C@H]1O
InChIKey: UQOFGTXDASPNLL-XHNCKOQMSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Inhibition of binding of [3H]quinuclidinyl benzilate to Muscarinic acetylcholine receptor M4 in rat cerebral cortical membranes
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 174.26, ALogP 0.23, HBA 2, HBD 1, PSA 29.46, QED 0.61
Compound (SMILES): CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C
InChIKey: NFWKVWVWBFBAOV-MISYRCLQSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Transactivation of human Gal4-fused RXRgamma LBD expressed in HEK293T cells after 12 to 14 hrs by dual-glo luciferase assay
Measurement: EC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 300.44, ALogP 4.9, HBA 1, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): Nc1cc(-c2ccncc2)c[nH]c1=O
InChIKey: RNLQIBCLLYYYFJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 187.2, ALogP 1.02, HBA 3, HBD 2, PSA 71.77, QED 0.7
Compound (SMILES): CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C
InChIKey: UVTNFZQICZKOEM-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 339.48, ALogP 3.36, HBA 3, HBD 1, PSA 59.22, QED 0.8
Compound (SMILES): C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3
InChIKey: INVGWHRKADIJHF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 332.34, ALogP 3.43, HBA 4, HBD 0, PSA 40.8, QED 0.37
Compound (SMILES): COc1ccc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c1OC
InChIKey: LLEJIEBFSOEYIV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.38, ALogP 3.72, HBA 4, HBD 0, PSA 40.8, QED 0.41
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@@H]12
InChIKey: PQSUYGKTWSAVDQ-ZVIOFETBSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Agonist activity at mineralocorticoid receptor ligand binding domain expressed in african green monkey COS7 cells co-transfected with Gal4-LBD by luciferase reporter gene assay
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 360.45, ALogP 1.85, HBA 5, HBD 2, PSA 91.67, QED 0.75
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H](OCc2ccncc2)C[C@H]1C(=O)NC(C)(C)C
InChIKey: RXBWRFDZXRAEJT-SZNOJMITSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity against HIV-2 ROD strain in protease
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 708.9, ALogP 4.44, HBA 8, HBD 4, PSA 145.78, QED 0.15
Compound (SMILES): O=C1CCC(c2ccc(-n3ccnc3)cc2)=NN1
InChIKey: VXMYWVMXSWJFCV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 240.27, ALogP 1.49, HBA 4, HBD 1, PSA 59.28, QED 0.86
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: FOIVPCKZDPCJJY-JQIJEIRASA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity towards cRAR-beta-2 receptor by displacing 0.82 nM 3[H]all-trans-RA
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 348.49, ALogP 6.29, HBA 1, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1)c1cnc2ccccc2c1
InChIKey: WQRHGJVXZGJYHH-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity against cloned human beta-2 adrenergic receptor from CHO cells using [125I]iodocyanopindolol as the radioligand
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 493.59, ALogP 3.31, HBA 7, HBD 4, PSA 120.78, QED 0.24
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1)c1ccccc1Cl
InChIKey: PHUZRHFDAGBSJI-FQEVSTJZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity against cloned human beta-2 adrenergic receptor from CHO cells using [125I]iodocyanopindolol as the radioligand
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 476.98, ALogP 3.42, HBA 6, HBD 4, PSA 107.89, QED 0.32
Compound (SMILES): O=C(O)C1=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C=CC1=O
InChIKey: GIXWDMTZECRIJT-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 422.35, ALogP 2.45, HBA 6, HBD 5, PSA 169.43, QED 0.45
Compound (SMILES): O=C(O)Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3cccc3)cc21
InChIKey: KTYABWSAGQKAPP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Compound was tested for binding affinity against glycine site of NMDA receptor using [3H]glycine as a radioligand.
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 330.26, ALogP 0.47, HBA 7, HBD 2, PSA 140.23, QED 0.4
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccccc1)NO
InChIKey: WAEXFXRVDQXREF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 264.32, ALogP 2.47, HBA 3, HBD 3, PSA 78.43, QED 0.38
Compound (SMILES): O=C(OC1CN2CCC1CC2)C(O)(c1ccccc1)c1ccccc1
InChIKey: HGMITUYOCPPQLE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: In vitro binding affinity against rat heart membrane using [3H]-AF-DX-384
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 337.42, ALogP 2.56, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1)c1ccc(Br)cc1
InChIKey: VMAXOLZYDATUED-NRFANRHFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity against cloned human beta-2 adrenergic receptor from CHO cells using [125I]iodocyanopindolol as the radioligand
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 521.43, ALogP 3.53, HBA 6, HBD 4, PSA 107.89, QED 0.29
Compound (SMILES): O=C(O)Cn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccc(CNC(=O)Nc4ccc([N+](=O)[O-])cc4)c3)cc21
InChIKey: ONWXFZVXNOZZFR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16478
Assay: Binding affinity towards Kai-2 using [3]H-kainate as the radioligand
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 546.42, ALogP 2.81, HBA 8, HBD 4, PSA 181.36, QED 0.16
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1)c1ccc(I)cc1
InChIKey: ZNTDIRUBXSTBGJ-NRFANRHFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was tested for agonist activity against cloned human beta-1 adrenergic receptor
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 568.43, ALogP 3.37, HBA 6, HBD 4, PSA 107.89, QED 0.21