lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC[C@H]1NC[C@H](O)[C@@H]1O
InChIKey: OQEBIHBLFRADNM-MROZADKFSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal isomaltase assessed as glucose release by Glucose B-test
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 133.15, ALogP -2.33, HBA 4, HBD 4, PSA 72.72, QED 0.32
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(N)nc1-c1ccccc1
InChIKey: JMXZSEAMWCKILY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]HZ241385 from human A2AAR expressed in HeLa cell membrane incubated for 30 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 272.31, ALogP 3.26, HBA 4, HBD 1, PSA 75.59, QED 0.78
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
InChIKey: RWSXRVCMGQZWBV-WDSKDSINSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.33, ALogP -2.21, HBA 6, HBD 6, PSA 158.82, QED 0.26
Compound (SMILES): OC[C@@H]1NC[C@H](O)[C@H]1O
InChIKey: OQEBIHBLFRADNM-YUPRTTJUSA-N
Target: Trehalase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70282
Assay: Inhibition of rat intestinal trehalase
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 133.15, ALogP -2.33, HBA 4, HBD 4, PSA 72.72, QED 0.32
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)c1
InChIKey: FXDLPTVXBDPKOE-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 392.41, ALogP 3.57, HBA 4, HBD 2, PSA 103.78, QED 0.77
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc(Br)c3)cc1)CC2
InChIKey: MCBGDRCVFPXMCN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein-mediated multidrug resistance in adriamycin-resistant human A2780/ADR cells by calcein AM assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 495.42, ALogP 5.32, HBA 4, HBD 1, PSA 50.8, QED 0.48
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(O)cc3)cc1)CC2
InChIKey: ATYXTVKHMLAWBZ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) over-expressed in MDCK cells assessed as calcein accumulation incubated for 30 mins prior to Calcein-AM addition measured after 30 mins by fluorescence assay
Measurement: EC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 375.47, ALogP 4.63, HBA 4, HBD 1, PSA 41.93, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3Br)cc1)CC2
InChIKey: IOPDQFLTYUGXTO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein-mediated multidrug resistance in adriamycin-resistant human A2780/ADR cells by calcein AM assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 495.42, ALogP 5.32, HBA 4, HBD 1, PSA 50.8, QED 0.48
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3[N+](=O)[O-])cc1)CC2
InChIKey: OZTAZMFFYFNCJK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein-mediated multidrug resistance in adriamycin-resistant human A2780/ADR cells by calcein AM assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 521.57, ALogP 4.48, HBA 8, HBD 1, PSA 112.4, QED 0.31
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccnc4ccccc34)cc1)CC2
InChIKey: IXNDLQJURAGSQH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp in A2780 cells after 30 mins by calcein AM assay
Measurement: IC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 467.57, ALogP 5.11, HBA 5, HBD 1, PSA 63.69, QED 0.41
Compound (SMILES): COc1ccc2c3c([nH]c2c1)[C@H](C=C(C)C)N1C(=O)[C@@H]2CCCN2C(=O)[C@@H]1C3
InChIKey: DBEYVIGIPJSTOR-FHWLQOOXSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: TP_TRANSPORTER: inhibition of ATPase in membrane vesicle from BCRP-expressing Sf9 cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 379.46, ALogP 2.94, HBA 3, HBD 1, PSA 65.64, QED 0.82
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NC(=O)C4c5ccccc5Oc5ccccc54)CC3)nc21
InChIKey: MXISJWFXBBXOJB-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of autotaxin-mediated FS3 hydrolysis in human MDA-MB-435 cells by amplex red protocol
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 570.63, ALogP 2.97, HBA 9, HBD 2, PSA 129.89, QED 0.35
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)NCc2nc3ccc(F)cc3c(=O)n2-c2ccccc2)CC1
InChIKey: GMMMLQZLHXIAPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity at 5HT2C receptor
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 529.62, ALogP 3.75, HBA 7, HBD 1, PSA 79.7, QED 0.36
Compound (SMILES): COC1=C(OC)C(=O)c2ccccc2C1=O
InChIKey: ZEGDFCCYTFPECB-UHFFFAOYSA-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 Cells. (Class of assay: confirmatory) 
Measurement: Potency = 26121.6 nM (pChEMBL 4.579999923706055)
Descriptors: MW 218.21, ALogP 1.57, HBA 4, HBD 0, PSA 52.6, QED 0.76
Compound (SMILES): CC(C)=CCC/C(C)=C/CC(C/C=C(\C)CCC=C(C)C)(P(=O)(O)O)P(=O)(O)O
InChIKey: SQERRIVHBWCION-IWGRKNQJSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 448.48, ALogP 6.2, HBA 2, HBD 4, PSA 115.06, QED 0.21
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(-c3cccc([N+](=O)[O-])c3)n2)ccc1O
InChIKey: CPOCVIRWKYNKLB-JMQWPVDRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau (unknown origin) transfected in human H4 cells incubated for 20 to 24 hrs by LPECL assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 485.5, ALogP 5.55, HBA 8, HBD 2, PSA 119.88, QED 0.25
Compound (SMILES): CCOc1ccccc1N1CCN(CCCC(=O)NCc2nc3ccc(F)cc3c(=O)n2-c2ccc(OC)cc2)CC1
InChIKey: DBJFBHNMHQIBDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity at 5HT2C receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 573.67, ALogP 4.15, HBA 8, HBD 1, PSA 88.93, QED 0.29
Compound (SMILES): Cc1cccc(N2CCN(CCCC(=O)NCc3nc4ccc(F)cc4c(=O)n3-c3ccccc3)CC2)c1C
InChIKey: XITNJWUZFRCEAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity at 5HT2C receptor
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 527.64, ALogP 4.36, HBA 6, HBD 1, PSA 70.47, QED 0.37
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(-c3ccccc3)n2)ccc1O
InChIKey: QUOCIDQIFWYHLB-QHKWOANTSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 transfected in human H4 cells incubated for 20 to 24 hrs by LPECL assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.5, ALogP 5.64, HBA 6, HBD 2, PSA 76.74, QED 0.39
Compound (SMILES): CCOc1ccccc1N1CCN(CCCC(=O)NCc2nc3cc(F)ccc3c(=O)n2-c2ccc(OC)cc2)CC1
InChIKey: OBUBLVFQIMPZAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity at 5HT2C receptor
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 573.67, ALogP 4.15, HBA 8, HBD 1, PSA 88.93, QED 0.29
Compound (SMILES): COc1cc(Nc2nn3c(N[C@H](CO)Cc4ccccc4)cc(C4CC4)nc3c2C(N)=O)cc(OC)c1
InChIKey: HVKVREKLPAMYHA-IBGZPJMESA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.58, ALogP 3.48, HBA 9, HBD 4, PSA 136.03, QED 0.24
Compound (SMILES): O=C(CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)NCc1nc2cc(F)ccc2c(=O)n1-c1ccccc1
InChIKey: YBKCQCAJYCNQFK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity at 5HT2C receptor
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 567.59, ALogP 4.76, HBA 6, HBD 1, PSA 70.47, QED 0.31
Compound (SMILES): Cc1cccc(N2CCN(CCCC(=O)NCc3nc4ccccc4c(=O)n3-c3ccccc3)CC2)c1C
InChIKey: LSBYSFJBFKEHKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity at 5HT2C receptor
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 509.65, ALogP 4.22, HBA 6, HBD 1, PSA 70.47, QED 0.39
Compound (SMILES): O=C(Nc1ccccc1O)c1ccc(Oc2cccc(C(=O)Nc3ccccc3O)c2)cc1
InChIKey: ARMUMDQSBHKWPS-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: MMV: KRS recombinant Plasmodium falciparum Lysyl-tRNA-synthetase, assay with yeast tRNA, ATP, and lysine and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 440.46, ALogP 5.39, HBA 5, HBD 4, PSA 107.89, QED 0.3
Compound (SMILES): C/C(=C/C(=O)c1ccccc1)N[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: GGUVRMBIEPYOKL-WMVCGJOFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma
Measurement: EC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 510.59, ALogP 5.64, HBA 6, HBD 2, PSA 101.66, QED 0.19
Compound (SMILES): CCOc1ccccc1N1CCN(CCCC(=O)NCc2nc3ccc(F)cc3c(=O)n2-c2ccccc2)CC1
InChIKey: KOJCGDRJEPIJRS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity at 5HT2C receptor
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 543.64, ALogP 4.14, HBA 7, HBD 1, PSA 79.7, QED 0.32
Compound (SMILES): Cc1cccc(N2CCN(CCCC(=O)NCc3nc4cc(F)ccc4c(=O)n3-c3ccccc3)CC2)c1C
InChIKey: JLBUARJMJJDHRK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity at 5HT2C receptor
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 527.64, ALogP 4.36, HBA 6, HBD 1, PSA 70.47, QED 0.37
Compound (SMILES): COc1cc(C=C(C(=O)/C=C/c2ccc(O)c(OC)c2)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIKey: UBAXBJGMRVTJRB-LUZURFALSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL Q252H mutant (unknown origin)
Measurement: IC50 = 185.2 nM (pChEMBL 6.730000019073486)
Descriptors: MW 502.52, ALogP 4.78, HBA 8, HBD 3, PSA 122.52, QED 0.21
Compound (SMILES): O=C1NC(=O)C(Cc2cc(I)c(Oc3ccc(O)c(C4CC4)c3)c(I)c2)N1
InChIKey: HFNOBCLNQQFRAY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Effect on human TRbeta transactivation activity in U2OS cells by luciferase reporter assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 590.15, ALogP 4.02, HBA 4, HBD 3, PSA 87.66, QED 0.36
Compound (SMILES): O=C1NC(=O)C(Cc2cc(I)c(Oc3ccc(O)cc3)c(I)c2)N1
InChIKey: HRXNUIDRDQCOBI-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Effect on human TRbeta transactivation activity in U2OS cells by luciferase reporter assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 550.09, ALogP 3.14, HBA 4, HBD 3, PSA 87.66, QED 0.4
Compound (SMILES): Nc1nc2ccccc2n2nc(-c3ccco3)nc12
InChIKey: YACYREUICRMBGB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3]NECA from human adenosine A3 receptor expressed in HeLa cells
Measurement: Ki = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 251.25, ALogP 2.12, HBA 6, HBD 1, PSA 82.24, QED 0.56
Compound (SMILES): Cc1cc(Oc2c(I)cc(CC3NC(=O)NC3=O)cc2I)ccc1O
InChIKey: LOFMSGBJMJLFHW-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Effect on human TRbeta transactivation activity in U2OS cells by luciferase reporter assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 564.12, ALogP 3.45, HBA 4, HBD 3, PSA 87.66, QED 0.39
Compound (SMILES): CCc1cc(Oc2c(I)cc(CC3NC(=O)NC3=O)cc2I)ccc1O
InChIKey: HCNAVNKQMIVZML-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Effect on human TRbeta transactivation activity in U2OS cells by luciferase reporter assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 578.14, ALogP 3.71, HBA 4, HBD 3, PSA 87.66, QED 0.37
Compound (SMILES): COc1cc(Oc2c(I)cc(CC3NC(=O)NC3=O)cc2I)ccc1O
InChIKey: XWCKALNSQFREFM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Effect on human TRbeta transactivation activity in U2OS cells by luciferase reporter assay
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 580.12, ALogP 3.15, HBA 5, HBD 3, PSA 96.89, QED 0.37
Compound (SMILES): O=C(Nc1nc2ccccc2n2nc(-c3ccco3)nc12)c1ccco1
InChIKey: SZACFGFCZCXEEA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3]NECA from human adenosine A3 receptor expressed in HeLa cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 345.32, ALogP 3.38, HBA 7, HBD 1, PSA 98.46, QED 0.54
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2ccccc2n2nc(-c3ccco3)nc12
InChIKey: YNEQATXCSOTUFM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3]NECA from human adenosine A3 receptor expressed in HeLa cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 369.38, ALogP 3.72, HBA 6, HBD 1, PSA 85.32, QED 0.52
Compound (SMILES): O=C(CCc1ccccc1)Nc1nc2ccccc2n2nc(-c3ccco3)nc12
InChIKey: GWCXAWLJUDTYNC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3]NECA from human adenosine A3 receptor expressed in HeLa cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 383.41, ALogP 4.11, HBA 6, HBD 1, PSA 85.32, QED 0.49
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: WMBWREPUVVBILR-NQIIRXRSSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET kinase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 458.38, ALogP 2.23, HBA 11, HBD 8, PSA 197.37, QED 0.21
Compound (SMILES): CC(C)c1cc(Oc2c(I)cc(CC3NC(=O)NC3=O)cc2I)ccc1O
InChIKey: JWJXVEFUJLKBBT-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Effect on human TRbeta transactivation activity in U2OS cells by luciferase reporter assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 592.17, ALogP 4.27, HBA 4, HBD 3, PSA 87.66, QED 0.36
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(CC3NC(=O)NC3=O)cc2Br)ccc1O
InChIKey: GDJGCPWBLBITAY-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Effect on human TRalpha transactivation activity in HeLa cells by luciferase reporter assay
Measurement: EC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 498.17, ALogP 4.58, HBA 4, HBD 3, PSA 87.66, QED 0.53
Compound (SMILES): N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: AUYYCJSJGJYCDS-LBPRGKRZSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at human THRalpha expressed in CHO cells after 24 hrs by luciferase assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 650.98, ALogP 3.95, HBA 4, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): c1coc(-c2nc3c(OCc4ccoc4)nc4ccccc4n3n2)c1
InChIKey: SSBDAIJNJZAUPA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3]NECA from human adenosine A3 receptor expressed in HeLa cells
Measurement: Ki = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 332.32, ALogP 3.71, HBA 7, HBD 0, PSA 78.59, QED 0.5
Compound (SMILES): CC(=O)Nc1nc2ccccc2n2nc(-c3ccco3)nc12
InChIKey: UZVPZEVIUXWHEK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3]NECA from human adenosine A3 receptor expressed in HeLa cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 293.29, ALogP 2.5, HBA 6, HBD 1, PSA 85.32, QED 0.61
Compound (SMILES): C=CCc1ccc(OC(=O)c2ccccc2)c(OC)c1
InChIKey: ZOGNBLKDKPCKGB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 268.31, ALogP 3.64, HBA 3, HBD 0, PSA 35.53, QED 0.47
Compound (SMILES): OCCNc1nc2ccccc2n2nc(-c3ccco3)nc12
InChIKey: SYCKILUDHPJMRS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3]NECA from human adenosine A3 receptor expressed in HeLa cells
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 295.3, ALogP 1.94, HBA 7, HBD 2, PSA 88.48, QED 0.6
Compound (SMILES): CC(O)CNc1nc2ccccc2n2nc(-c3ccco3)nc12
InChIKey: ADFYNOLTDCSOFK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3]NECA from human adenosine A3 receptor expressed in HeLa cells
Measurement: Ki = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 309.33, ALogP 2.33, HBA 7, HBD 2, PSA 88.48, QED 0.6
Compound (SMILES): CN1CCCCC1Cn1cc(C(=O)c2cc([N+](=O)[O-])ccc2I)c2ccccc21
InChIKey: ZUHIXXCLLBMBDW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 503.34, ALogP 4.87, HBA 5, HBD 0, PSA 68.38, QED 0.22
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCOCC3)c3ccccc23)C1(C)C
InChIKey: ZCFHOMLAFTWDFM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 354.49, ALogP 3.84, HBA 4, HBD 0, PSA 34.47, QED 0.77
Compound (SMILES): CCSC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BPIKXQYCIFKGEK-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Effective concentration for [35S]GTP-gamma-S, binding to adenosine A1 receptor in rat brain membranes
Measurement: EC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 379.49, ALogP 1.55, HBA 9, HBD 3, PSA 105.32, QED 0.69
Compound (SMILES): O=C(Nc1nc(=O)[nH]s1)c1ccccc1
InChIKey: KDLAEQAKUHJGTN-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 18130 nM (pChEMBL 4.739999771118164)
Descriptors: MW 221.24, ALogP 1.08, HBA 4, HBD 2, PSA 74.85, QED 0.8
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: YYQUWEHEBOMRPH-NYUBLWNDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 mediated cell adhesion of human M21 cells to vitronectin
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 574.64, ALogP -2.52, HBA 7, HBD 8, PSA 247.2, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to Integrin alphaVbeta3 receptor (unknown origin) by competitive ELISA
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): O=C1NC(=O)C(Cc2cc(I)c(Oc3ccc(O)c(Br)c3)c(I)c2)N1
InChIKey: LGLKAFDDFXJFCK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Effect on human TRbeta transactivation activity in U2OS cells by luciferase reporter assay
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 628.99, ALogP 3.91, HBA 4, HBD 3, PSA 87.66, QED 0.35
Compound (SMILES): O=C1NC(=O)C(Cc2cc(I)c(Oc3ccc(O)c(I)c3)c(I)c2)N1
InChIKey: DEVXXWJEVQSWHC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Effect on human TRbeta transactivation activity in U2OS cells by luciferase reporter assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 675.99, ALogP 3.75, HBA 4, HBD 3, PSA 87.66, QED 0.34
Compound (SMILES): CCc1ccccc1Oc1cc(C)ncc1CN(C)C
InChIKey: GAWWNBHCOINKBY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 270.38, ALogP 3.81, HBA 3, HBD 0, PSA 25.36, QED 0.83
Compound (SMILES): Cn1c(C(C)(C)C)c/c(=N\C(=O)c2cccc(C(F)(F)F)c2F)n1CC1CC1
InChIKey: PABOWKPYVAFTRN-PCLIKHOPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat spleen membrane
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 397.42, ALogP 4.43, HBA 3, HBD 0, PSA 39.29, QED 0.71
Compound (SMILES): CCCCCCCCCCCC(=O)c1nc2ncccc2o1
InChIKey: XUWBDQAPIZBSRY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH overexpressed in African green monkey COS7 cells using [3H]-anandamide as substrate preincubated for 10 mins before substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 302.42, ALogP 5.33, HBA 4, HBD 0, PSA 55.99, QED 0.42
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: JXSVIVRDWWRQRT-UYDOISQJSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: Inhibition of RAD52 (unknown origin) assessed as effect on RAD52-mediated annealing of complementary oligonucleotides using T-28 ssDNA substrate by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 488.71, ALogP 5.03, HBA 4, HBD 4, PSA 97.99, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)C1CCNCC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)c1nc2cc(S(N)(=O)=O)ccc2o1
InChIKey: WYMQUJDMERVVKY-UPVQGACJSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 583.71, ALogP 2.31, HBA 8, HBD 4, PSA 173.49, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)C1CCNCC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)c1nc2cc(C(C)(C)C)ccc2o1
InChIKey: UYNKWYCAWNTQDV-BDYUSTAISA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 560.74, ALogP 4.96, HBA 6, HBD 3, PSA 113.33, QED 0.29
Compound (SMILES): Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1
InChIKey: FZMKKCQHDROFNI-UHFFFAOYSA-N
Target: Acetolactate synthase (SINGLE PROTEIN), Bromus tectorum
UniProt: Q8S3J0
Assay: Inhibition of ALS in ALS-inhibiting herbicide-resistant Bromus diandrus var. rigidus leaf blades
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 350.36, ALogP 1.3, HBA 6, HBD 3, PSA 138.35, QED 0.76
Compound (SMILES): NNC(N)=S
InChIKey: BRWIZMBXBAOCCF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 91.14, ALogP -1.31, HBA 2, HBD 3, PSA 64.07, QED 0.2
Compound (SMILES): Cc1cc(Oc2ccccc2Oc2ccccc2)c(CN(C)C)cn1
InChIKey: CRLQFKMWDMUITC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 334.42, ALogP 5.04, HBA 4, HBD 0, PSA 34.59, QED 0.63
Compound (SMILES): CCCC[C@H](NC(=O)C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)c1nnc(-c2ccco2)o1
InChIKey: NLXIOLKMPAPISS-PMACEKPBSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: Ki < 0.25 nM (pChEMBL 9.60200023651123)
Descriptors: MW 524.57, ALogP 4.1, HBA 9, HBD 2, PSA 153.63, QED 0.23
Compound (SMILES): NC(=O)c1cccc2c1NC(C(=O)O)C1CC=CC21
InChIKey: SFECPFRNSUQPBG-UHFFFAOYSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: PUBCHEM_BIOASSAY: In Vitro Hsc70 Dose Response Fluorescence Polarization Assay. (Class of assay: confirmatory) [Related pubchem assays: 1072 ]
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 258.28, ALogP 1.32, HBA 3, HBD 3, PSA 92.42, QED 0.7
Compound (SMILES): CNCc1cnc(C)cc1Oc1ccccc1Oc1ccccc1
InChIKey: AIBJZSMLYKTKIK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 320.39, ALogP 4.69, HBA 4, HBD 1, PSA 43.38, QED 0.72
Compound (SMILES): CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1nnc(-c2ccco2)o1
InChIKey: KDFFVZAWFLBDPT-HNNXBMFYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 383.4, ALogP 4, HBA 7, HBD 1, PSA 107.46, QED 0.56
Compound (SMILES): CCCC[C@H](NC(=O)OCC(C)C)C(=O)c1nnc(-c2ccco2)o1
InChIKey: VJKUHFCRWLXJJW-LBPRGKRZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 349.39, ALogP 3.45, HBA 7, HBD 1, PSA 107.46, QED 0.69
Compound (SMILES): CCCC[C@H](NC(=O)CCc1ccccc1)C(=O)c1nnc(-c2ccco2)o1
InChIKey: CSOOXDXAJXMTRR-INIZCTEOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 381.43, ALogP 3.82, HBA 6, HBD 1, PSA 98.23, QED 0.54
Compound (SMILES): N#Cc1cnc(C(=O)CCc2ccc(-c3ccccc3)cc2)o1
InChIKey: VFUHTVVDQYOCNI-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 302.33, ALogP 4.03, HBA 4, HBD 0, PSA 66.89, QED 0.67
Compound (SMILES): Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: OIFWQOKDSPDILA-XLPZGREQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 LAI reverse transcriptase M41L/L210W/T215Y mutant assessed as ATP-mediated excision of zidovudine-monophosphate terminated DNA/DNA template/primer duplex chain at 100 uM by gel shift mobility assay
Measurement: Kd = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 347.22, ALogP -0.08, HBA 7, HBD 3, PSA 179.61, QED 0.29
Compound (SMILES): CC(C)(C)CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2o1.O=C(O)C(F)(F)F
InChIKey: QTDLBZHQZGPXIS-XFDHIDHYSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Inhibitory concentration against plasmin.
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 617.75, ALogP 2.91, HBA 7, HBD 5, PSA 183.51, QED 0.08
Compound (SMILES): Cc1cc(Cl)ccc1OC(C)C(=O)O
InChIKey: WNTGYJSOUMFZEP-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 214.65, ALogP 2.5, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIKey: KZUCBEYDRUCBCS-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 247.3, ALogP 3.39, HBA 3, HBD 1, PSA 51.8, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc1)CC2
InChIKey: JMEQSJIJVWFGMT-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay
Measurement: IC50 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 461.52, ALogP 4.47, HBA 6, HBD 1, PSA 93.94, QED 0.39
Compound (SMILES): COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(S(C)(=O)=O)cc1
InChIKey: WNTHBRVKPVTIQB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 526.41, ALogP 4.67, HBA 6, HBD 0, PSA 82.44, QED 0.35
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3N)cc1)CC2
InChIKey: TWOKPTYSAQWXIV-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MCF7 MX cells by Hoechst 33342 staining
Measurement: IC50 = 32400 nM (pChEMBL 4.489999771118164)
Descriptors: MW 431.54, ALogP 4.14, HBA 5, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): O=C(Nc1ccc(CCN2CCc3ccccc3C2)cc1)c1ccccc1[N+](=O)[O-]
InChIKey: SGQWLVLTMUGAHO-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay
Measurement: IC50 = 45700 nM (pChEMBL 4.340000152587891)
Descriptors: MW 401.47, ALogP 4.45, HBA 4, HBD 1, PSA 75.48, QED 0.49
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4ncn[nH]4)c4ccccc43)CC2)C(C)C)c1
InChIKey: QMBXCQBKMMLGAG-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in deltaC6 cells
Measurement: Ki = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 518.66, ALogP 4.42, HBA 8, HBD 1, PSA 90.2, QED 0.33
Compound (SMILES): Cc1cc(=O)oc2c(CN3CCOCC3)c(O)ccc12
InChIKey: FTVHWJZIFKOGPZ-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 275.3, ALogP 1.64, HBA 5, HBD 1, PSA 62.91, QED 0.84
Compound (SMILES): OCC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: AGFACLQFIYFFOI-DBRKOABJSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of Wistar rat liver lysosomal alpha-glucosidase
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 177.2, ALogP -2.58, HBA 5, HBD 5, PSA 92.95, QED 0.33
Compound (SMILES): O=C(Nc1ccc(O)c(C(=O)O)c1)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O
InChIKey: QMUIAECUXMHILL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 410.38, ALogP 2.12, HBA 6, HBD 3, PSA 133.24, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3ccc(C)cc3)cc1)CC2
InChIKey: YKXTXQJFMGBJLD-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibition of mouse Pgp in EMT6/AR1.0 cells after 1 hr by daunorubicin accumulation assay
Measurement: IC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 549.67, ALogP 6.12, HBA 5, HBD 2, PSA 79.9, QED 0.26
Compound (SMILES): OC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: PFYHYHZGDNWFIF-BXKVDMCESA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal isomaltase using isomaltase as substrate
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.3
Compound (SMILES): OC[C@H]1NC[C@H](O)[C@@H]1O
InChIKey: OQEBIHBLFRADNM-MROZADKFSA-N
Target: Beta-mannosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4FZV0
Assay: Inhibition of rat epididymis beta-mannosidase assessed as p-nitrophenol release by spectrophotometrically
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 133.15, ALogP -2.33, HBA 4, HBD 4, PSA 72.72, QED 0.32
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
InChIKey: RWSXRVCMGQZWBV-WDSKDSINSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.33, ALogP -2.21, HBA 6, HBD 6, PSA 158.82, QED 0.26
Compound (SMILES): OC[C@@H]1NC[C@H](O)[C@H]1O
InChIKey: OQEBIHBLFRADNM-YUPRTTJUSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase using sucrose as substrate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 133.15, ALogP -2.33, HBA 4, HBD 4, PSA 72.72, QED 0.32
Compound (SMILES): COc1ccc2c3c([nH]c2c1)[C@H](C=C(C)C)N1C(=O)[C@@H]2CCCN2C(=O)[C@@H]1C3
InChIKey: DBEYVIGIPJSTOR-FHWLQOOXSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human MCF7/Topo cells after 2 hrs by Hoechst 33342 microplate assay
Measurement: IC50 = 731 nM (pChEMBL 6.139999866485596)
Descriptors: MW 379.46, ALogP 2.94, HBA 3, HBD 1, PSA 65.64, QED 0.82
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NC(=O)C4c5ccccc5Oc5ccccc54)CC3)nc21
InChIKey: MXISJWFXBBXOJB-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of autotaxin-mediated pNP-TMP hydrolysis in human MDA-MB-435 cells by amplex red protocol
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 570.63, ALogP 2.97, HBA 9, HBD 2, PSA 129.89, QED 0.35
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)NCc2nc3ccc(F)cc3c(=O)n2-c2ccccc2)CC1
InChIKey: GMMMLQZLHXIAPP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at dopamine D2 receptor
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 529.62, ALogP 3.75, HBA 7, HBD 1, PSA 79.7, QED 0.36
Compound (SMILES): COC1=C(OC)C(=O)c2ccccc2C1=O
InChIKey: ZEGDFCCYTFPECB-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 218.21, ALogP 1.57, HBA 4, HBD 0, PSA 52.6, QED 0.76
Compound (SMILES): CC(C)=CCC/C(C)=C/CC(C/C=C(\C)CCC=C(C)C)(P(=O)(O)O)P(=O)(O)O
InChIKey: SQERRIVHBWCION-IWGRKNQJSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 448.48, ALogP 6.2, HBA 2, HBD 4, PSA 115.06, QED 0.21
Compound (SMILES): CCOc1ccccc1N1CCN(CCCC(=O)NCc2nc3ccc(F)cc3c(=O)n2-c2ccc(OC)cc2)CC1
InChIKey: DBJFBHNMHQIBDU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at dopamine D2 receptor
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 573.67, ALogP 4.15, HBA 8, HBD 1, PSA 88.93, QED 0.29
Compound (SMILES): Cc1cccc(N2CCN(CCCC(=O)NCc3nc4ccc(F)cc4c(=O)n3-c3ccccc3)CC2)c1C
InChIKey: XITNJWUZFRCEAM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at dopamine D2 receptor
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 527.64, ALogP 4.36, HBA 6, HBD 1, PSA 70.47, QED 0.37
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(-c3ccccc3)n2)ccc1O
InChIKey: QUOCIDQIFWYHLB-QHKWOANTSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 40 secretion transfected in human H4 cells incubated for 20 to 24 hrs by LPECL assay
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 440.5, ALogP 5.64, HBA 6, HBD 2, PSA 76.74, QED 0.39
Compound (SMILES): CCOc1ccccc1N1CCN(CCCC(=O)NCc2nc3cc(F)ccc3c(=O)n2-c2ccc(OC)cc2)CC1
InChIKey: OBUBLVFQIMPZAM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at dopamine D2 receptor
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 573.67, ALogP 4.15, HBA 8, HBD 1, PSA 88.93, QED 0.29
Compound (SMILES): COc1cc(Nc2nn3c(N[C@H](CO)Cc4ccccc4)cc(C4CC4)nc3c2C(N)=O)cc(OC)c1
InChIKey: HVKVREKLPAMYHA-IBGZPJMESA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.58, ALogP 3.48, HBA 9, HBD 4, PSA 136.03, QED 0.24
Compound (SMILES): O=C(CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)NCc1nc2cc(F)ccc2c(=O)n1-c1ccccc1
InChIKey: YBKCQCAJYCNQFK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at dopamine D2 receptor
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 567.59, ALogP 4.76, HBA 6, HBD 1, PSA 70.47, QED 0.31
Compound (SMILES): Cc1cccc(N2CCN(CCCC(=O)NCc3nc4ccccc4c(=O)n3-c3ccccc3)CC2)c1C
InChIKey: LSBYSFJBFKEHKG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at dopamine D2 receptor
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 509.65, ALogP 4.22, HBA 6, HBD 1, PSA 70.47, QED 0.39
Compound (SMILES): O=C(Nc1ccccc1O)c1ccc(Oc2cccc(C(=O)Nc3ccccc3O)c2)cc1
InChIKey: ARMUMDQSBHKWPS-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: MMV: PK6 Protein kinase inhibition assay using recombinant PfPK6, Myelin Basic Protein (MBP) substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1.5 uM ATP, 5 mM MnCl2, and 15 ug/ml PK6 in a buffer of 100 mM Tris-HCl (pH 7.5). 50 ug/mL MBP was provided as the substrate; 10 uM staurosporine was used as a control inhibitor. Incubation time was 3 hours and 40 minutes.The catalytic activity of each kinase was considered proportional to ATP consumed, as determined from measurements of residual [ATP] with the luciferase-based reagent Kinase-Glo (Promega) following incubation. Luminescence (proportional to residual [ATP]) was measured on the plate readers FLx800 (BioTek Instruments, Winooski, VT, USA) and MicroBeta2.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.46, ALogP 5.39, HBA 5, HBD 4, PSA 107.89, QED 0.3
Compound (SMILES): C/C(=C/C(=O)c1ccccc1)N[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: GGUVRMBIEPYOKL-WMVCGJOFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR-alpha
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 510.59, ALogP 5.64, HBA 6, HBD 2, PSA 101.66, QED 0.19
Compound (SMILES): CCOc1ccccc1N1CCN(CCCC(=O)NCc2nc3ccc(F)cc3c(=O)n2-c2ccccc2)CC1
InChIKey: KOJCGDRJEPIJRS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at dopamine D2 receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 543.64, ALogP 4.14, HBA 7, HBD 1, PSA 79.7, QED 0.32
Compound (SMILES): Cc1cccc(N2CCN(CCCC(=O)NCc3nc4cc(F)ccc4c(=O)n3-c3ccccc3)CC2)c1C
InChIKey: JLBUARJMJJDHRK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at dopamine D2 receptor
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 527.64, ALogP 4.36, HBA 6, HBD 1, PSA 70.47, QED 0.37
Compound (SMILES): COc1cc(C=C(C(=O)/C=C/c2ccc(O)c(OC)c2)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIKey: UBAXBJGMRVTJRB-LUZURFALSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL Y253F mutant (unknown origin)
Measurement: IC50 = 79.8 nM (pChEMBL 7.099999904632568)
Descriptors: MW 502.52, ALogP 4.78, HBA 8, HBD 3, PSA 122.52, QED 0.21
Compound (SMILES): O=C1NC(=O)C(Cc2cc(I)c(Oc3ccc(O)c(C4CC4)c3)c(I)c2)N1
InChIKey: HFNOBCLNQQFRAY-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Effect on human TRalpha transactivation activity in HeLa cells by luciferase reporter assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 590.15, ALogP 4.02, HBA 4, HBD 3, PSA 87.66, QED 0.36
Compound (SMILES): O=C1NC(=O)C(Cc2cc(I)c(Oc3ccc(O)cc3)c(I)c2)N1
InChIKey: HRXNUIDRDQCOBI-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Effect on human TRalpha transactivation activity in HeLa cells by luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 550.09, ALogP 3.14, HBA 4, HBD 3, PSA 87.66, QED 0.4
Compound (SMILES): Cc1cc(Oc2c(I)cc(CC3NC(=O)NC3=O)cc2I)ccc1O
InChIKey: LOFMSGBJMJLFHW-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Effect on human TRalpha transactivation activity in HeLa cells by luciferase reporter assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 564.12, ALogP 3.45, HBA 4, HBD 3, PSA 87.66, QED 0.39
Compound (SMILES): CCc1cc(Oc2c(I)cc(CC3NC(=O)NC3=O)cc2I)ccc1O
InChIKey: HCNAVNKQMIVZML-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Effect on human TRalpha transactivation activity in HeLa cells by luciferase reporter assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 578.14, ALogP 3.71, HBA 4, HBD 3, PSA 87.66, QED 0.37
Compound (SMILES): COc1cc(Oc2c(I)cc(CC3NC(=O)NC3=O)cc2I)ccc1O
InChIKey: XWCKALNSQFREFM-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Effect on human TRalpha transactivation activity in HeLa cells by luciferase reporter assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 580.12, ALogP 3.15, HBA 5, HBD 3, PSA 96.89, QED 0.37
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: WMBWREPUVVBILR-NQIIRXRSSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P11412
Assay: Inhibition of yeast G6PD
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 458.38, ALogP 2.23, HBA 11, HBD 8, PSA 197.37, QED 0.21
Compound (SMILES): CC(C)c1cc(Oc2c(I)cc(CC3NC(=O)NC3=O)cc2I)ccc1O
InChIKey: JWJXVEFUJLKBBT-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Effect on human TRalpha transactivation activity in HeLa cells by luciferase reporter assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 592.17, ALogP 4.27, HBA 4, HBD 3, PSA 87.66, QED 0.36
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(CC3NC(=O)NC3=O)cc2Br)ccc1O
InChIKey: GDJGCPWBLBITAY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Effect on human TRbeta transactivation activity in HeLa cells by luciferase reporter assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 498.17, ALogP 4.58, HBA 4, HBD 3, PSA 87.66, QED 0.53
Compound (SMILES): N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: AUYYCJSJGJYCDS-LBPRGKRZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Agonist activity at human THRbeta expressed in CHO cells after 24 hrs by luciferase assay
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 650.98, ALogP 3.95, HBA 4, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): C=CCc1ccc(OC(=O)c2ccccc2)c(OC)c1
InChIKey: ZOGNBLKDKPCKGB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 268.31, ALogP 3.64, HBA 3, HBD 0, PSA 35.53, QED 0.47
Compound (SMILES): CN1CCCCC1Cn1cc(C(=O)c2cc([N+](=O)[O-])ccc2I)c2ccccc21
InChIKey: ZUHIXXCLLBMBDW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Inverse agonist activity at rat CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 503.34, ALogP 4.87, HBA 5, HBD 0, PSA 68.38, QED 0.22