lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)C(c2n[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: NWMICPFRYRCYBN-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Agonist activity at rat CCK1 receptor expressed in CHO cells assessed as induction of calcium release by FLIPR assay
Measurement: EC50 = 481.2 nM (pChEMBL 6.320000171661377)
Descriptors: MW 581.68, ALogP 5.73, HBA 6, HBD 1, PSA 100.01, QED 0.26
Compound (SMILES): Cc1ccc2c(c1)N/C(=C\C(=O)CC(C)C)C(=O)O2
InChIKey: HDOSJJFSGPYRKO-JYRVWZFOSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 259.31, ALogP 2.83, HBA 4, HBD 1, PSA 55.4, QED 0.51
Compound (SMILES): c1ccc(Nc2nc3ccccc3o2)cc1
InChIKey: BFLIOKCEGCUTNH-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 210.24, ALogP 3.57, HBA 3, HBD 1, PSA 38.06, QED 0.7
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC1)CC2C(C)(C)c1nnco1
InChIKey: OJUNTGQGOBJANH-QDSWCARHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 611.18, ALogP 7.15, HBA 5, HBD 0, PSA 62.47, QED 0.31
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](SCCN(C)C)C(=O)N(C)[C@@H](CC(C)(C)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: AQHMBDAHQGYLIU-XNFHFXFQSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of calcineurin phosphatase activity of CyPA
Measurement: Ki = 1.84 nM (pChEMBL 8.729999542236328)
Descriptors: MW 1321.82
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1ccc(Cl)cc1
InChIKey: ZGOLNEGJSWABJV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 282.73, ALogP 4.14, HBA 2, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): COCCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: RDCUZWVELSAOBC-IHLOFXLRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using testosterone as substrate
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 660.08, ALogP 7.88, HBA 5, HBD 1, PSA 60.03, QED 0.18
Compound (SMILES): CNCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: CUTKYKYSCGXEOF-WDYNHAJCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using testosterone as substrate
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 645.07, ALogP 7.06, HBA 5, HBD 2, PSA 62.83, QED 0.2
Compound (SMILES): CNCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: VKUUNUNXIVLQGO-IZLXSDGUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using testosterone as substrate
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 631.04, ALogP 7.02, HBA 5, HBD 2, PSA 62.83, QED 0.21
Compound (SMILES): CCNCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: GETZVQZESTVPJG-WDYNHAJCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using testosterone as substrate
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 645.07, ALogP 7.41, HBA 5, HBD 2, PSA 62.83, QED 0.19
Compound (SMILES): CCNCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: KXNILSUQHBEFOR-IHLOFXLRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using testosterone as substrate
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 659.1, ALogP 7.45, HBA 5, HBD 2, PSA 62.83, QED 0.18
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cc(CNCCF)ccc3Cl)C3CC3)cc2)c(Cl)c1
InChIKey: LDHQAYBINPIZLI-WDYNHAJCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using testosterone as substrate
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 663.06, ALogP 7.36, HBA 5, HBD 2, PSA 62.83, QED 0.18
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cc(CNCC(F)F)ccc3Cl)C3CC3)cc2)c(Cl)c1
InChIKey: WSBCYTMHZZVDOP-IZLXSDGUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using testosterone as substrate
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 681.05, ALogP 7.65, HBA 5, HBD 2, PSA 62.83, QED 0.17
Compound (SMILES): CC(=O)NCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: YTMFZHXRZWNDFQ-IHLOFXLRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in buffer
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 673.08, ALogP 6.98, HBA 5, HBD 2, PSA 79.9, QED 0.19
Compound (SMILES): CNC(=O)CCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: OBZVMSKEVPNTKM-WDYNHAJCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using testosterone as substrate
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 673.08, ALogP 6.98, HBA 5, HBD 2, PSA 79.9, QED 0.19
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cc(CCNC(=O)CC(F)(F)F)ccc3Cl)C3CC3)cc2)c(Cl)c1
InChIKey: VETZEDDIBGTLQT-WDYNHAJCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using testosterone as substrate
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 741.08, ALogP 7.91, HBA 5, HBD 2, PSA 79.9, QED 0.16
Compound (SMILES): CCNC(=O)Cc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: TVMDRXNOEWPGJS-WDYNHAJCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using testosterone as substrate
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 673.08, ALogP 6.98, HBA 5, HBD 2, PSA 79.9, QED 0.19
Compound (SMILES): CC(=O)NCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: SJSGQQBOEMCRGY-WDYNHAJCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using testosterone as substrate
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 659.05, ALogP 6.93, HBA 5, HBD 2, PSA 79.9, QED 0.21
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cc(CNC(=O)CC(F)(F)F)ccc3Cl)C3CC3)cc2)c(Cl)c1
InChIKey: GEBGDXKEDPYHHN-IZLXSDGUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in buffer
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 727.05, ALogP 7.87, HBA 5, HBD 2, PSA 79.9, QED 0.18
Compound (SMILES): COC(=O)NCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: LUCJQRCTXXOATA-IZLXSDGUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 675.05, ALogP 7.15, HBA 6, HBD 2, PSA 89.13, QED 0.2
Compound (SMILES): Cc1c(C(=O)NCCNCCNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: BAXHFHNXVCEHCG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells
Measurement: Ki = 1285 nM (pChEMBL 5.889999866485596)
Descriptors: MW 830.43, ALogP 9.68, HBA 7, HBD 3, PSA 105.87, QED 0.11
Compound (SMILES): Cc1c(C(=O)NCCCNCCCNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: XJGCZUXTCZYDGW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells
Measurement: Ki = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 858.48, ALogP 10.46, HBA 7, HBD 3, PSA 105.87, QED 0.09
Compound (SMILES): Cc1c(C(=O)NCCCCCNCCCCCNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: LHBMIEHDMBMMTP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells
Measurement: Ki = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 914.59, ALogP 12.02, HBA 7, HBD 3, PSA 105.87, QED 0.07
Compound (SMILES): Cc1c(C(=O)NCCCCCCCNCCCCCCCNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: PLKCOAWMCVGORE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human brain CB1 receptor assessed as inhibition for [35S]GTPgammaS binding
Measurement: EC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 970.7, ALogP 13.58, HBA 7, HBD 3, PSA 105.87, QED 0.06
Compound (SMILES): Cc1c(C(=O)NCCCCCCCCCNCCCCCCCCCNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: MLXWYXQUJZAWMS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 1026.81
Compound (SMILES): Cc1c(C(=O)NCCCCCCCCCCCNCCCCCCCCCCCNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: KPQZBHBZZNSBGB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 1082.92
Compound (SMILES): Cc1c(C(=O)NCCCCCN(C)CCCCCNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: LJYAMNUHLZTFQU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 928.62, ALogP 12.36, HBA 7, HBD 2, PSA 97.08, QED 0.08
Compound (SMILES): Cc1c(C(=O)NCCCCCCCN(C)CCCCCCCNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: MVOOASXFNPWAHT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 984.73, ALogP 13.92, HBA 7, HBD 2, PSA 97.08, QED 0.07
Compound (SMILES): Cc1c(C(=O)NCCCCCCCCCN(C)CCCCCCCCCNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: IUMPBUYJPRNFHP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 1040.84
Compound (SMILES): Cc1c(C(=O)NCCCCCCCCCCCN(C)CCCCCCCCCCCNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: ROHJMIWUMPPHFT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 1885 nM (pChEMBL 5.71999979019165)
Descriptors: MW 1096.94
Compound (SMILES): Cc1c(C(=O)NCCCCCCCCCNCCCCCCCCCN)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: ZGCPUQXKERMYNW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 5.44 nM (pChEMBL 8.260000228881836)
Descriptors: MW 663.18, ALogP 9.55, HBA 5, HBD 3, PSA 84.97, QED 0.09
Compound (SMILES): Cc1c(C(=O)NCCCCCCCCCCCNCCCCCCCCCCCN)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: WTDHZFXKKYQDIZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 719.29, ALogP 11.11, HBA 5, HBD 3, PSA 84.97, QED 0.07
Compound (SMILES): Cc1c(C(=O)NCCCCCCCCCN(C)CCCCCCCCCN)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: YSLYAILXDKYYMD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 677.2, ALogP 9.89, HBA 5, HBD 2, PSA 76.18, QED 0.1
Compound (SMILES): Cc1c(C(=O)NCCCCCCCCCCCN(C)CCCCCCCCCCCN)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: JTLZKYIJFISRSZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 733.31, ALogP 11.45, HBA 5, HBD 2, PSA 76.18, QED 0.08
Compound (SMILES): CC(C)(C)OC(=O)c1ccc2[nH]c3ccc(C#Cc4ccc5[nH]c6ccc(C(=O)OC(C)(C)C)cc6c5c4)cc3c2c1
InChIKey: MFHJVQXEYIWUCI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 556.66, ALogP 8.27, HBA 4, HBD 2, PSA 84.18, QED 0.17
Compound (SMILES): CCOC(=O)c1cc2c(cn1)[nH]c1ccc(I)cc12
InChIKey: LTYUPBZLKIUGQX-UHFFFAOYSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-4-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 366.16, ALogP 3.5, HBA 3, HBD 1, PSA 54.98, QED 0.56
Compound (SMILES): NC(=S)NN=C(c1ccccc1)c1ccccc1
InChIKey: VIDYVRMUWBNYCT-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 255.35, ALogP 2.27, HBA 2, HBD 2, PSA 50.41, QED 0.5
Compound (SMILES): NC(=S)NN=C1c2ccccc2-c2ccccc21
InChIKey: IFLBOZZHJPAFBK-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 253.33, ALogP 2.25, HBA 2, HBD 2, PSA 50.41, QED 0.52
Compound (SMILES): CCOC(=O)c1cc2c(cn1)[nH]c1ccc(C#C[Si](C)(C)C)cc12
InChIKey: CFMPKKXOXYNZHF-UHFFFAOYSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-4-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 336.47
Compound (SMILES): NC(=O)Cc1cccc(-n2nc(-c3cccs3)cc2NC(=O)Nc2cccc(Cl)c2Cl)c1
InChIKey: LUZMARQWKNWLOX-UHFFFAOYSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Inhibition of EPHB2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 486.38, ALogP 5.58, HBA 5, HBD 3, PSA 102.04, QED 0.33
Compound (SMILES): COc1ccccc1-c1cn2c(-c3ccccc3Cl)c(CN)c(C)nc2n1
InChIKey: NKSCHCKPZIJXAA-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 after 15 mins by para-nitroaniline release assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 378.86, ALogP 4.49, HBA 5, HBD 1, PSA 65.44, QED 0.57
Compound (SMILES): COc1ccc(NCc2c(O)ccc3ccccc23)cc1
InChIKey: IBZVGAKJSAZIAB-UHFFFAOYSA-N
Target: PH domain leucine-rich repeat-containing protein phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZVD8
Assay: Inhibition of PHLPP2 phosphatase domain expressed in Escherichia coli
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 279.34, ALogP 4.17, HBA 3, HBD 2, PSA 41.49, QED 0.75
Compound (SMILES): CN(c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1)c1cccc2[nH]ncc12
InChIKey: QLFGDTPACJHLRY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta phosphorylation in human MG63 cells
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 486.58, ALogP 3.54, HBA 9, HBD 2, PSA 94.67, QED 0.42
Compound (SMILES): Cc1cccc(N2C(=O)NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)O)c(Cl)c4)o3)C2=O)c1
InChIKey: YNFJTHRUFFSVBU-BOPFTXTBSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 450.83, ALogP 4.27, HBA 5, HBD 2, PSA 116.92, QED 0.45
Compound (SMILES): Cc1ccccc1CNC(=O)c1cncc(-c2ccc(Cl)cc2)c1
InChIKey: MLDMXXWILKZITA-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse NaV1.8 by electrophysiology
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 336.82, ALogP 4.64, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): O=C(NCc1ccccc1Cl)c1cncc(-c2ccc(Cl)cc2)c1
InChIKey: CKNIOMWTEPBNFF-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse NaV1.8 by electrophysiology
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 357.24, ALogP 4.99, HBA 2, HBD 1, PSA 41.99, QED 0.72
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC(c3cccc(F)c3)C3CCN(S(C)(=O)=O)CC3)C[C@H]2C1
InChIKey: PEJVCEUAQSWXGP-MAOIWGCQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 543.71, ALogP 3.08, HBA 6, HBD 0, PSA 86.71, QED 0.53
Compound (SMILES): NC(=O)[C@]12CC3CC(C1)[C@@H](OC(=O)N1CC[C@H](Nc4ccc(C(F)(F)F)cn4)C1)C(C3)C2
InChIKey: MREFPLHQTKDQLT-ZHLGKKDISA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 452.48, ALogP 3.4, HBA 5, HBD 2, PSA 97.55, QED 0.73
Compound (SMILES): N#Cc1cccnc1N[C@@H]1CCN(C(=O)O[C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)C1
InChIKey: BNIGHFUMARRMFX-GPJGMNBASA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.49, ALogP 2.26, HBA 6, HBD 2, PSA 121.34, QED 0.79
Compound (SMILES): CN(Cc1ccc2occc2c1)c1nc(O)nc(Nc2c(F)cccc2-c2ccccc2)n1
InChIKey: MORWDLWHAAPLCE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 441.47, ALogP 5.51, HBA 7, HBD 2, PSA 87.31, QED 0.36
Compound (SMILES): C#Cc1ccc2[nH]c3cnc(C(=O)OCC(F)(F)F)cc3c2c1
InChIKey: HOXYFGSUNKVYSV-UHFFFAOYSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-4-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 318.25, ALogP 3.42, HBA 3, HBD 1, PSA 54.98, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(I)cc12
InChIKey: RQCRZVPWNJSJSP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 65.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 394.21, ALogP 4.28, HBA 3, HBD 1, PSA 54.98, QED 0.5
Compound (SMILES): O=C(NCc1ccccc1N1CCCCC1)c1cncc(-c2ccc(Cl)cc2)c1
InChIKey: DDGYZFJJKXLJOG-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse NaV1.8 by electrophysiology
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 405.93, ALogP 5.32, HBA 3, HBD 1, PSA 45.23, QED 0.62
Compound (SMILES): O=C(NCc1ccccc1N1CCOCC1)c1cncc(-c2ccc(Cl)cc2)c1
InChIKey: JJCBTWUQVASSGZ-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse NaV1.8 by electrophysiology
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 407.9, ALogP 4.17, HBA 4, HBD 1, PSA 54.46, QED 0.69
Compound (SMILES): Cc1cc(N[C@H](CCCCNCc2ccc(F)cc2)C(=O)NO)cc(C)c1F
InChIKey: RCTYLDJWEDNGIO-LJQANCHMSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP-12 using OmniMMP as substrate
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 391.46, ALogP 3.83, HBA 4, HBD 4, PSA 73.39, QED 0.28
Compound (SMILES): N#Cc1ccc(N[C@@H]2CCN(C(=O)O[C@H]3C4CC5CC3C[C@](C(N)=O)(C5)C4)C2)nc1
InChIKey: KYQVHOMHIXJGBI-DOVRNEMHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 409.49, ALogP 2.26, HBA 6, HBD 2, PSA 121.34, QED 0.79
Compound (SMILES): N#Cc1cccnc1N[C@H]1CCN(C(=O)O[C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)C1
InChIKey: BNIGHFUMARRMFX-VFNAPQHXSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.49, ALogP 2.26, HBA 6, HBD 2, PSA 121.34, QED 0.79
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(OCCCF)c2)N=C1N
InChIKey: ZPKMNSUSQSIWHS-HXUWFJFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells assessed as reduction in amyloid beta level by sandwich ELISA
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 425.38, ALogP 3.2, HBA 5, HBD 1, PSA 77.15, QED 0.52
Compound (SMILES): Cc1cccc(-c2ccccc2)c1Nc1nc(O)nc(N(C)Cc2ccc3c(c2)CCO3)n1
InChIKey: MCVZDSBUIGAXFL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 439.52, ALogP 4.87, HBA 7, HBD 2, PSA 83.4, QED 0.44
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(C#C[Si](C)(C)C)cc12
InChIKey: WDTGOYDHZIXMQO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 364.52
Compound (SMILES): C#Cc1ccc2[nH]c3cnc(C(=O)OC(C)(C)C)cc3c2c1
InChIKey: NPBFSLFGBCAWAF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 292.34, ALogP 3.65, HBA 3, HBD 1, PSA 54.98, QED 0.55
Compound (SMILES): S=C(Nc1ccc2cn[nH]c2c1)Nc1ccc2cn[nH]c2c1
InChIKey: OTJWJLLGPAFTIP-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 308.37, ALogP 3.25, HBA 3, HBD 4, PSA 81.42, QED 0.43
Compound (SMILES): O=C(CSc1nc2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2s1)Nc1ccccc1Cl
InChIKey: XIFLLZDHSMGOSE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 599.14, ALogP 4.28, HBA 12, HBD 2, PSA 117.63, QED 0.28
Compound (SMILES): O=C(NCc1cccnc1Cl)c1cncc(-c2ccc(Cl)cc2)c1
InChIKey: JJLXCDLYMWHMIF-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse NaV1.8 by electrophysiology
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 358.23, ALogP 4.38, HBA 3, HBD 1, PSA 54.88, QED 0.7
Compound (SMILES): N#Cc1ccc(N[C@H]2CCN(C(=O)O[C@H]3C4CC5CC3C[C@](C(N)=O)(C5)C4)C2)nc1
InChIKey: KYQVHOMHIXJGBI-CUGSZRRRSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 409.49, ALogP 2.26, HBA 6, HBD 2, PSA 121.34, QED 0.79
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccc(OC(F)(F)F)cc1
InChIKey: KOPCIFXZCOLPTQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-lipoxygenase after 15 mins by UV-vis spectrophotometer analysis
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 484.46, ALogP 5.74, HBA 7, HBD 0, PSA 74.45, QED 0.2
Compound (SMILES): C[Si](C)(C)C#Cc1ccc2[nH]c3cnc(C(=O)OCC(F)(F)F)cc3c2c1
InChIKey: AYRJXCIMSHQLPG-UHFFFAOYSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-4-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 390.44
Compound (SMILES): O=C(OCC(F)(F)F)c1cc2c(cn1)[nH]c1ccc(I)cc12
InChIKey: LHZRRFPLRXPXFH-UHFFFAOYSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-4-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 420.13, ALogP 4.04, HBA 3, HBD 1, PSA 54.98, QED 0.5
Compound (SMILES): Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc([C@@](C)(NCC(=O)O)C(=O)N3CCCC3)ccc21
InChIKey: MAOALPSHCIBFJZ-RUZDIDTESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 477.57, ALogP 1.98, HBA 7, HBD 5, PSA 149.36, QED 0.23
Compound (SMILES): Nc1nc(SCc2ccccc2)c2ncn(Cc3ccccc3)c2n1
InChIKey: DNNVKRLIFZPYGL-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 347.45, ALogP 3.75, HBA 6, HBD 1, PSA 69.62, QED 0.44
Compound (SMILES): CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: LCHYXWHFOJGIHN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 375.47, ALogP 4.91, HBA 4, HBD 0, PSA 49.62, QED 0.35
Compound (SMILES): CCOC(=O)CSc1nc2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2s1
InChIKey: WFVTVSQVLLMKKM-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 517.64, ALogP 2.55, HBA 13, HBD 1, PSA 114.83, QED 0.35
Compound (SMILES): CCOc1ncccc1CNC(=O)c1cncc(-c2ccc(Cl)cc2)c1
InChIKey: CQIXHVVDGNOBRL-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse NaV1.8 by electrophysiology
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 367.84, ALogP 4.13, HBA 4, HBD 1, PSA 64.11, QED 0.71
Compound (SMILES): O=C(NCc1cccnc1OCC(F)(F)F)c1cncc(-c2ccc(Cl)cc2)c1
InChIKey: ZSKFKDOCPJGONT-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human NaV1.2 by electrophysiology
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 421.81, ALogP 4.67, HBA 4, HBD 1, PSA 64.11, QED 0.63
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)OC2C3CC4CC(C3)CC2C4)C1
InChIKey: QEMGBPOATYALAI-OBYDGYHJSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 364.49, ALogP 3.55, HBA 4, HBD 1, PSA 67.87, QED 0.81
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1cccs1
InChIKey: KBXPMIOIACOIOC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-lipoxygenase after 15 mins by UV-vis spectrophotometer analysis
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 406.49, ALogP 4.9, HBA 7, HBD 0, PSA 65.22, QED 0.27
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccc(C(F)(F)F)cc1
InChIKey: CGUDISUQOXTZAT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-lipoxygenase after 15 mins by UV-vis spectrophotometer analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 468.46, ALogP 5.86, HBA 6, HBD 0, PSA 65.22, QED 0.21
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccccc1
InChIKey: VOQXQYXTZZHYBF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 1.82, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)c1cc2c(cn1)[nH]c1ccc(I)cc12
InChIKey: NJHDFBWEGMPSBV-UHFFFAOYSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-4-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 488.12, ALogP 4.97, HBA 3, HBD 1, PSA 54.98, QED 0.32
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(-c3ccco3)cc12
InChIKey: CLMNGHYEDSVQIK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 334.38, ALogP 4.93, HBA 4, HBD 1, PSA 68.12, QED 0.53
Compound (SMILES): CC(C)(NCCCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1)C(N)=O
InChIKey: XCVJGPONRKMMGU-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B
Measurement: IC50 = 2512 nM (pChEMBL 5.599999904632568)
Descriptors: MW 391.4, ALogP 2.82, HBA 5, HBD 2, PSA 104.69, QED 0.71
Compound (SMILES): Cc1c(C(=O)NCCNCCN)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: SLFMBCYJHWCXIB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 1225 nM (pChEMBL 5.909999847412109)
Descriptors: MW 466.8, ALogP 4.09, HBA 5, HBD 3, PSA 84.97, QED 0.44
Compound (SMILES): CN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13
InChIKey: NFXFNBIPWUYEIM-WXFUMESZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain membranes
Measurement: Ki = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 372.47, ALogP 2.97, HBA 4, HBD 2, PSA 56.59, QED 0.64
Compound (SMILES): O=C(NCc1cccnc1N1CCCCC1)c1cncc(-c2ccc(Cl)cc2)c1
InChIKey: IVBTXSATVJWRLA-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse NaV1.8 by electrophysiology
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 406.92, ALogP 4.72, HBA 4, HBD 1, PSA 58.12, QED 0.67
Compound (SMILES): O=C(NCc1cccnc1N1CCOCC1)c1cncc(-c2ccc(Cl)cc2)c1
InChIKey: FNEDVEXAIMFBRN-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse NaV1.8 by electrophysiology
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 408.89, ALogP 3.56, HBA 5, HBD 1, PSA 67.35, QED 0.7
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccsc1
InChIKey: HXNBDGQJLOLYJM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-lipoxygenase after 15 mins by UV-vis spectrophotometer analysis
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 406.49, ALogP 4.9, HBA 7, HBD 0, PSA 65.22, QED 0.27
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2ccc3ccccc3c2)o1)c1ccc(F)cc1
InChIKey: USHXQDWLBSCRJF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-lipoxygenase after 15 mins by UV-vis spectrophotometer analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.45, ALogP 4.98, HBA 6, HBD 0, PSA 65.22, QED 0.26
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(NCCc2ccccc2)nc2c1CN(Cc1ccccc1)CC2
InChIKey: LGUUETDTMQTHML-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 548.11, ALogP 5.45, HBA 6, HBD 2, PSA 87.22, QED 0.29
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(C#CC3CC3)c2)N=C1N
InChIKey: JZQHTDKITQYMAR-JOCHJYFZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 413.4, ALogP 3.22, HBA 4, HBD 1, PSA 67.92, QED 0.78
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(OCC(F)F)c2)N=C1N
InChIKey: KIAGCWNNPCJGFV-LJQANCHMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells assessed as reduction in amyloid beta level by sandwich ELISA
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 429.35, ALogP 3.1, HBA 5, HBD 1, PSA 77.15, QED 0.69
Compound (SMILES): O=C(OCC(F)(F)F)c1cc2c(cn1)[nH]c1ccc(-c3ccco3)cc12
InChIKey: ZPQLCRIOLZPVJB-UHFFFAOYSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-4-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 360.29, ALogP 4.7, HBA 4, HBD 1, PSA 68.12, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(-c3cccs3)cc12
InChIKey: XIBAUTSZDOVNEE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 2861 nM (pChEMBL 5.539999961853027)
Descriptors: MW 350.44, ALogP 5.4, HBA 4, HBD 1, PSA 54.98, QED 0.49
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1
InChIKey: HGVDHZBSSITLCT-JLJPHGGASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin (unknown origin) assessed as inhibition constant
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 548.07, ALogP 1.29, HBA 8, HBD 3, PSA 136.63, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C(F)F)c2)CC1
InChIKey: SXBWNENFIQGMLK-FCHUYYIVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 by competitive inhibition assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 466.52, ALogP 4.19, HBA 3, HBD 3, PSA 61.36, QED 0.46
Compound (SMILES): Cc1c(C(=O)NCCCNCCCN)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: GHNBODCHAPJFCM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 494.85, ALogP 4.87, HBA 5, HBD 3, PSA 84.97, QED 0.35
Compound (SMILES): Cc1c(C(=O)NCCCCCNCCCCCN)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: XAFYBNATTVKYIO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 550.96, ALogP 6.43, HBA 5, HBD 3, PSA 84.97, QED 0.2
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc([C@@H](C)N3C[C@@H](C)O[C@@H](C)C3)ns2)n1
InChIKey: QBWKPGNFQQJGFY-QLFBSQMISA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 438.56, ALogP 3.8, HBA 9, HBD 2, PSA 96.26, QED 0.49
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccco1
InChIKey: YXJURGPAKADVMT-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.42, ALogP 4.44, HBA 7, HBD 0, PSA 78.36, QED 0.28
Compound (SMILES): Cc1cc([C@]2(c3ccccc3)N=C(N)N(C)C2=O)ccc1OC(F)F
InChIKey: DIBLNVRMNVPDAB-SFHVURJKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 345.35, ALogP 2.63, HBA 4, HBD 1, PSA 67.92, QED 0.93
Compound (SMILES): Cc1cc([C@]2(c3ccc(F)c(C#CC4CC4)c3)N=C(N)N(C)C2=O)ccc1OC(F)F
InChIKey: JWLSQAAJQTZDQT-HSZRJFAPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 427.43, ALogP 3.53, HBA 4, HBD 1, PSA 67.92, QED 0.76
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cccc(-c2ccccc2)c1
InChIKey: DGJGWMFHVPDAKM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis recombinant DHFR F96I mutant
Measurement: Ki = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 328.42, ALogP 3.46, HBA 4, HBD 2, PSA 77.82, QED 0.72
Compound (SMILES): O=C(OCC(F)(F)F)c1cc2c(cn1)[nH]c1ccc(-c3cccs3)cc12
InChIKey: UNJFTNACNPGPEC-UHFFFAOYSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-4-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 376.36, ALogP 5.16, HBA 4, HBD 1, PSA 54.98, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(-c3ccccc3)cc12
InChIKey: OTWGFFXBGMUFBP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 76.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 344.41, ALogP 5.34, HBA 3, HBD 1, PSA 54.98, QED 0.5
Compound (SMILES): N=C1CCCC(C[C@@H]2CNC[C@@H]2OCCNCCc2cccc(F)c2)N1
InChIKey: HZHJCKDWMOAWJH-WDOSNPKHSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in Escherichia coli assessed as inhibition of nitric oxide formation by hemoglobin capture assay
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 362.49, ALogP 2.07, HBA 4, HBD 4, PSA 69.17, QED 0.51
Compound (SMILES): Cc1c(C(=O)NCCCCCCCNCCCCCCCN)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: MLCMEJXDYUTCBX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 607.07, ALogP 7.99, HBA 5, HBD 3, PSA 84.97, QED 0.13
Compound (SMILES): Cc1cc([C@]2(c3ccc(F)c(OCC(F)F)c3)N=C(N)N(C)C2=O)ccc1OC(F)F
InChIKey: WADUKYMEQUUKLV-HXUWFJFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells assessed as reduction in amyloid beta level by sandwich ELISA
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 443.37, ALogP 3.41, HBA 5, HBD 1, PSA 77.15, QED 0.67
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cc(-c2ccccc2)ccc1OC
InChIKey: LBQMRSNKEUNXMT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of wild type Bacillus anthracis recombinant DHFR
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 358.45, ALogP 3.47, HBA 5, HBD 2, PSA 87.05, QED 0.7
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1-c1ccccc1
InChIKey: XOGAWBOINWDZML-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis recombinant DHFR F96I mutant
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 358.45, ALogP 3.47, HBA 5, HBD 2, PSA 87.05, QED 0.7
Compound (SMILES): O=C(OCC(F)(F)F)c1cc2c(cn1)[nH]c1ccc(-c3ccccc3)cc12
InChIKey: LSHLIINFMYHQMQ-UHFFFAOYSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-4-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 370.33, ALogP 5.1, HBA 3, HBD 1, PSA 54.98, QED 0.51
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(C(C)(C)C)cc12
InChIKey: ACHPNNOYBNCORU-UHFFFAOYSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-4-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 324.42, ALogP 4.97, HBA 3, HBD 1, PSA 54.98, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(F)cc12
InChIKey: KBMIXEOSQPPORV-UHFFFAOYSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-4-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 286.31, ALogP 3.81, HBA 3, HBD 1, PSA 54.98, QED 0.69
Compound (SMILES): Cc1c(C(=O)NCCCCCN(C)CCCCCN)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: ZWEUSOIZQIEIES-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 564.99, ALogP 6.77, HBA 5, HBD 2, PSA 76.18, QED 0.21
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc2n3CCNC2=O)CC1
InChIKey: AJUFRGDVXUPOOW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 327.43, ALogP 2.64, HBA 4, HBD 1, PSA 46.5, QED 0.94
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc2n3CCCNC2=O)CC1
InChIKey: AKYDPJMTCVQONP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 341.46, ALogP 3.03, HBA 4, HBD 1, PSA 46.5, QED 0.93
Compound (SMILES): O=C1NCc2cc(F)c(OCCCN3CCN(c4cccc5cc(F)ccc45)CC3)cc21
InChIKey: NUHXXOFRYNFFKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 437.49, ALogP 3.95, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)/C=C/CC(F)(C(F)(F)F)C(F)(F)F
InChIKey: LRQKUNQOXNAYLJ-FAAAOKLOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor-LBD in human U2OS cells transfected with Gal4-DBD assessed as increase of transactivation activity after 18 hrs by luciferase reporter gene assay
Measurement: EC50 < 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 480.46, ALogP 6.76, HBA 2, HBD 2, PSA 40.46, QED 0.37