lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ccc2c(c1)CCCN2c1ccc(CNCCC2=CCCCC2)cc1
InChIKey: MDUIKRFGUHZVCZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 390.53, ALogP 5.45, HBA 3, HBD 2, PSA 52.57, QED 0.49
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O
InChIKey: BBWXLCKRYRQQPL-ZBRFXRBCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant SHP2
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.37, ALogP 3.73, HBA 3, HBD 3, PSA 86.99, QED 0.71
Compound (SMILES): CC(C)OC(=O)COC(=O)c1ccc([N+](=O)[O-])o1
InChIKey: ZZEPINNNVYAVRO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition RNase H activity of HIV1 reverse transcriptase expressed in Escherichia coli stain BL21(DE3)pLysS
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 257.2, ALogP 1.3, HBA 7, HBD 0, PSA 108.88, QED 0.44
Compound (SMILES): CC(C)(C)NC(=O)COC(=O)c1ccc([N+](=O)[O-])o1
InChIKey: YHOHQRPDCVGSQA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition RNase H activity of HIV1 reverse transcriptase expressed in Escherichia coli stain BL21(DE3)pLysS
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 270.24, ALogP 1.26, HBA 6, HBD 1, PSA 111.68, QED 0.5
Compound (SMILES): CCC(C)(C)NC(=O)COC(=O)c1ccc([N+](=O)[O-])o1
InChIKey: WLLRQOVJXSUINN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition RNase H activity of HIV1 reverse transcriptase expressed in Escherichia coli stain BL21(DE3)pLysS
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 284.27, ALogP 1.65, HBA 6, HBD 1, PSA 111.68, QED 0.48
Compound (SMILES): CC(C)(NC(=O)COC(=O)c1ccc([N+](=O)[O-])o1)c1ccccc1
InChIKey: KQVXYLDLIMEFSM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition RNase H activity of HIV1 reverse transcriptase expressed in Escherichia coli stain BL21(DE3)pLysS
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 332.31, ALogP 2.4, HBA 6, HBD 1, PSA 111.68, QED 0.49
Compound (SMILES): CC(C)(Cc1ccccc1)NC(=O)COC(=O)c1ccc([N+](=O)[O-])o1
InChIKey: CPEFPZODZRHIRG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition RNase H activity of HIV1 reverse transcriptase expressed in Escherichia coli stain BL21(DE3)pLysS
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 346.34, ALogP 2.48, HBA 6, HBD 1, PSA 111.68, QED 0.47
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])o1)NCC1CCCO1
InChIKey: ZHONJLIWJDULBP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition RNase H activity of HIV1 reverse transcriptase expressed in Escherichia coli stain BL21(DE3)pLysS
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 298.25, ALogP 0.64, HBA 7, HBD 1, PSA 120.91, QED 0.46
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])o1)NC1Cc2ccccc2C1
InChIKey: BMWPXPSKUWBEOG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition RNase H activity of HIV1 reverse transcriptase expressed in Escherichia coli stain BL21(DE3)pLysS
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 330.3, ALogP 1.63, HBA 6, HBD 1, PSA 111.68, QED 0.51
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])o1)NC1CCc2ccccc21
InChIKey: QFFLLSBPINLRJI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition RNase H activity of HIV1 reverse transcriptase expressed in Escherichia coli stain BL21(DE3)pLysS
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 330.3, ALogP 2.15, HBA 6, HBD 1, PSA 111.68, QED 0.51
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])o1)NC1CCCc2ccccc21
InChIKey: QRKZZIPHKHTKCN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition RNase H activity of HIV1 reverse transcriptase expressed in Escherichia coli stain BL21(DE3)pLysS
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 344.32, ALogP 2.54, HBA 6, HBD 1, PSA 111.68, QED 0.51
Compound (SMILES): CC(C)(C)N(CCc1ccccc1)C(=O)COC(=O)c1ccc([N+](=O)[O-])o1
InChIKey: ZMDFSJGREQRAOJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition RNase H activity of HIV1 reverse transcriptase expressed in Escherichia coli stain BL21(DE3)pLysS
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 374.39, ALogP 3.21, HBA 6, HBD 0, PSA 102.89, QED 0.42
Compound (SMILES): CC(C)(C)N(CCCc1ccccc1)C(=O)COC(=O)c1ccc([N+](=O)[O-])o1
InChIKey: IJLZQHZBXXKLOC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition RNase H activity of HIV1 reverse transcriptase expressed in Escherichia coli stain BL21(DE3)pLysS
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.42, ALogP 3.6, HBA 6, HBD 0, PSA 102.89, QED 0.39
Compound (SMILES): CC(C)(C)N(CCC(=O)c1ccccc1)C(=O)COC(=O)c1ccc([N+](=O)[O-])o1
InChIKey: AOKHXCAPZKVHAM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition RNase H activity of HIV1 reverse transcriptase expressed in Escherichia coli stain BL21(DE3)pLysS
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.4, ALogP 3.24, HBA 7, HBD 0, PSA 119.96, QED 0.29
Compound (SMILES): CC(C)(C)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)COC(=O)c1ccc([N+](=O)[O-])o1
InChIKey: XYQDUAHNHBSSIG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition RNase H activity of HIV1 reverse transcriptase expressed in Escherichia coli stain BL21(DE3)pLysS
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 405.36, ALogP 3.08, HBA 8, HBD 0, PSA 146.03, QED 0.39
Compound (SMILES): CC(C)(C)N(Cc1cccc([N+](=O)[O-])c1)C(=O)COC(=O)c1ccc([N+](=O)[O-])o1
InChIKey: ZTHHPLBLYKCGJN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition RNase H activity of HIV1 reverse transcriptase expressed in Escherichia coli stain BL21(DE3)pLysS
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 405.36, ALogP 3.08, HBA 8, HBD 0, PSA 146.03, QED 0.39
Compound (SMILES): CC(=O)Oc1ccc(CN(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)C(C)(C)C)cc1
InChIKey: YKAFLCOVAWCCAS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition RNase H activity of HIV1 reverse transcriptase expressed in Escherichia coli stain BL21(DE3)pLysS
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 418.4, ALogP 3.1, HBA 8, HBD 0, PSA 129.19, QED 0.29
Compound (SMILES): CC(=O)Oc1ccccc1CN(C(=O)COC(=O)c1ccc([N+](=O)[O-])o1)C(C)(C)C
InChIKey: BNGKFCDOCNBJMA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition RNase H activity of HIV1 reverse transcriptase expressed in Escherichia coli stain BL21(DE3)pLysS
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 418.4, ALogP 3.1, HBA 8, HBD 0, PSA 129.19, QED 0.29
Compound (SMILES): COc1ccc(CN(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)C(C)(C)C)cc1
InChIKey: GLUIVQPNYKULHA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition RNase H activity of HIV1 reverse transcriptase expressed in Escherichia coli stain BL21(DE3)pLysS
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 390.39, ALogP 3.18, HBA 7, HBD 0, PSA 112.12, QED 0.41
Compound (SMILES): CC(C)(C)N(Cc1ccc(OCc2ccccc2)cc1)C(=O)COC(=O)c1ccc([N+](=O)[O-])o1
InChIKey: DKOYNWUGRYZVPU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition RNase H activity of HIV1 reverse transcriptase expressed in Escherichia coli stain BL21(DE3)pLysS
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 466.49, ALogP 4.75, HBA 7, HBD 0, PSA 112.12, QED 0.25
Compound (SMILES): CC(C)(C)N(Cc1ccc(F)cc1)C(=O)COC(=O)c1ccc([N+](=O)[O-])o1
InChIKey: VXRWKHPPVFGSFO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition RNase H activity of HIV1 reverse transcriptase expressed in Escherichia coli stain BL21(DE3)pLysS
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 378.36, ALogP 3.31, HBA 6, HBD 0, PSA 102.89, QED 0.43
Compound (SMILES): CC(C)(C)N(Cc1ccc(C(F)(F)F)cc1)C(=O)COC(=O)c1ccc([N+](=O)[O-])o1
InChIKey: PXDGYHKIVWPLNM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition RNase H activity of HIV1 reverse transcriptase expressed in Escherichia coli stain BL21(DE3)pLysS
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 428.36, ALogP 4.19, HBA 6, HBD 0, PSA 102.89, QED 0.39
Compound (SMILES): CC(C)(C)N(Cc1cccc(C(F)(F)F)c1)C(=O)COC(=O)c1ccc([N+](=O)[O-])o1
InChIKey: FURGQJOZEIGZAD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition RNase H activity of HIV1 reverse transcriptase expressed in Escherichia coli stain BL21(DE3)pLysS
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 428.36, ALogP 4.19, HBA 6, HBD 0, PSA 102.89, QED 0.39
Compound (SMILES): CC(C)(C)N(Cc1ccccc1C(F)(F)F)C(=O)COC(=O)c1ccc([N+](=O)[O-])o1
InChIKey: RXKZMCAJNPTKTJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition RNase H activity of HIV1 reverse transcriptase expressed in Escherichia coli stain BL21(DE3)pLysS
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 428.36, ALogP 4.19, HBA 6, HBD 0, PSA 102.89, QED 0.39
Compound (SMILES): CC(C)(C)N(Cc1c(F)c(F)c(F)c(F)c1F)C(=O)COC(=O)c1ccc([N+](=O)[O-])o1
InChIKey: VVJDZGXPXJHYFN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition RNase H activity of HIV1 reverse transcriptase expressed in Escherichia coli stain BL21(DE3)pLysS
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 450.32, ALogP 3.87, HBA 6, HBD 0, PSA 102.89, QED 0.17
Compound (SMILES): O=C(OCC(=O)N(Cc1ccccc1)CC1CCCO1)c1ccc([N+](=O)[O-])o1
InChIKey: GOKALGPGHKAPBE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition RNase H activity of HIV1 reverse transcriptase expressed in Escherichia coli stain BL21(DE3)pLysS
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 388.38, ALogP 2.55, HBA 7, HBD 0, PSA 112.12, QED 0.39
Compound (SMILES): O=C(OCC(=O)N(Cc1ccc(O)cc1)CC1CCCO1)c1ccc([N+](=O)[O-])o1
InChIKey: ISAXSRPTABPIIZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition RNase H activity of HIV1 reverse transcriptase expressed in Escherichia coli stain BL21(DE3)pLysS
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 404.38, ALogP 2.26, HBA 8, HBD 1, PSA 132.35, QED 0.4
Compound (SMILES): CC(=O)COC(=O)c1ccc([N+](=O)[O-])o1
InChIKey: CRTBAONVQVGEDS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition RNase H activity of HIV1 reverse transcriptase expressed in Escherichia coli stain BL21(DE3)pLysS
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 213.15, ALogP 0.93, HBA 6, HBD 0, PSA 99.65, QED 0.42
Compound (SMILES): CC(C)(C)C(=O)COC(=O)c1ccc([N+](=O)[O-])o1
InChIKey: QSIZKBBZFYJLHP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition RNase H activity of HIV1 reverse transcriptase expressed in Escherichia coli stain BL21(DE3)pLysS
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 255.23, ALogP 1.96, HBA 6, HBD 0, PSA 99.65, QED 0.46
Compound (SMILES): CC(C)(C)NC(=O)COC(=O)c1ccccc1[N+](=O)[O-]
InChIKey: NQRUVMZUYFPAEG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition RNase H activity of HIV1 reverse transcriptase expressed in Escherichia coli stain BL21(DE3)pLysS
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 280.28, ALogP 1.67, HBA 5, HBD 1, PSA 98.54, QED 0.51
Compound (SMILES): CC(C)(C)NC(=O)COC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: SCVBMQARKFBKQJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition RNase H activity of HIV1 reverse transcriptase expressed in Escherichia coli stain BL21(DE3)pLysS
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 280.28, ALogP 1.67, HBA 5, HBD 1, PSA 98.54, QED 0.51
Compound (SMILES): CC(C)(C)NC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: IRQCUWRYJINNSC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition RNase H activity of HIV1 reverse transcriptase expressed in Escherichia coli stain BL21(DE3)pLysS
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 280.28, ALogP 1.67, HBA 5, HBD 1, PSA 98.54, QED 0.51
Compound (SMILES): CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: HZFPTKRNMBUBQI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition RNase H activity of HIV1 reverse transcriptase expressed in Escherichia coli stain BL21(DE3)pLysS
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 415.4, ALogP 3.49, HBA 7, HBD 0, PSA 132.89, QED 0.38
Compound (SMILES): CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccco1
InChIKey: KZTSQWJKKNPQQC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition RNase H activity of HIV1 reverse transcriptase expressed in Escherichia coli stain BL21(DE3)pLysS
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 315.37, ALogP 3.26, HBA 4, HBD 0, PSA 59.75, QED 0.79
Compound (SMILES): CC(C)(C)NC(=O)COC(=O)c1ccc(Br)o1
InChIKey: BPQOLXIQDDLHQE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition RNase H activity of HIV1 reverse transcriptase expressed in Escherichia coli stain BL21(DE3)pLysS
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 304.14, ALogP 2.11, HBA 4, HBD 1, PSA 68.54, QED 0.87
Compound (SMILES): CC(C)(C)NC(=O)COC(=O)c1ccc(C(=O)c2ccccc2)o1
InChIKey: ZEZXPQXVLNYNTA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition RNase H activity of HIV1 reverse transcriptase expressed in Escherichia coli stain BL21(DE3)pLysS
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 329.35, ALogP 2.58, HBA 5, HBD 1, PSA 85.61, QED 0.67
Compound (SMILES): CC(C)(C)NC(=O)COC(=O)c1ccno1
InChIKey: ZWUQDIREZAJIJA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition RNase H activity of HIV1 reverse transcriptase expressed in Escherichia coli stain BL21(DE3)pLysS
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 226.23, ALogP 0.75, HBA 5, HBD 1, PSA 81.43, QED 0.77
Compound (SMILES): CC(C)(C)NC(=O)COC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIKey: JDHQHAIETBPTRW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition RNase H activity of HIV1 reverse transcriptase expressed in Escherichia coli stain BL21(DE3)pLysS
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 346.34, ALogP 2.93, HBA 6, HBD 1, PSA 111.68, QED 0.51
Compound (SMILES): CC(C)(C)NC(=O)COC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIKey: WXBJZKMXMDBSPR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition RNase H activity of HIV1 reverse transcriptase expressed in Escherichia coli stain BL21(DE3)pLysS
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 346.34, ALogP 2.93, HBA 6, HBD 1, PSA 111.68, QED 0.51
Compound (SMILES): CC(C)(C)NC(=O)COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: HFAYMLFRGMKKGA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition RNase H activity of HIV1 reverse transcriptase expressed in Escherichia coli stain BL21(DE3)pLysS
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 346.34, ALogP 2.93, HBA 6, HBD 1, PSA 111.68, QED 0.51
Compound (SMILES): CC(C)(C)NC(=O)COC(=O)c1ccc([N+](=O)[O-])s1
InChIKey: VRFAYKLISHABPF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition RNase H activity of HIV1 reverse transcriptase expressed in Escherichia coli stain BL21(DE3)pLysS
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 286.31, ALogP 1.73, HBA 6, HBD 1, PSA 98.54, QED 0.52
Compound (SMILES): CCC(C)(C)NC(=O)COC(=O)c1ccc([N+](=O)[O-])s1
InChIKey: GSHZONSJQQBPBQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition RNase H activity of HIV1 reverse transcriptase expressed in Escherichia coli stain BL21(DE3)pLysS
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 300.34, ALogP 2.12, HBA 6, HBD 1, PSA 98.54, QED 0.49
Compound (SMILES): CCC(C)(C)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)COC(=O)c1ccc([N+](=O)[O-])s1
InChIKey: FSSRQFHBKPDCTJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition RNase H activity of HIV1 reverse transcriptase expressed in Escherichia coli stain BL21(DE3)pLysS
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 435.46, ALogP 3.94, HBA 8, HBD 0, PSA 132.89, QED 0.33
Compound (SMILES): CCC(C)(C)N(Cc1cccc([N+](=O)[O-])c1)C(=O)COC(=O)c1ccc([N+](=O)[O-])s1
InChIKey: MCUPYWKMGONABL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition RNase H activity of HIV1 reverse transcriptase expressed in Escherichia coli stain BL21(DE3)pLysS
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 435.46, ALogP 3.94, HBA 8, HBD 0, PSA 132.89, QED 0.33
Compound (SMILES): CC(=O)COC(=O)c1ccc([N+](=O)[O-])s1
InChIKey: ABNVCEFTFGDLGO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition RNase H activity of HIV1 reverse transcriptase expressed in Escherichia coli stain BL21(DE3)pLysS
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 229.21, ALogP 1.4, HBA 6, HBD 0, PSA 86.51, QED 0.44
Compound (SMILES): CC(C)(C)C(=O)COC(=O)c1ccc([N+](=O)[O-])s1
InChIKey: YBAYMLRJACMCLJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition RNase H activity of HIV1 reverse transcriptase expressed in Escherichia coli stain BL21(DE3)pLysS
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 271.29, ALogP 2.43, HBA 6, HBD 0, PSA 86.51, QED 0.48
Compound (SMILES): COC(=O)CNC(=O)c1ccc([N+](=O)[O-])o1
InChIKey: BNYRTULASCLFCL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition RNase H activity of HIV1 reverse transcriptase expressed in Escherichia coli stain BL21(DE3)pLysS
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 228.16, ALogP 0.09, HBA 6, HBD 1, PSA 111.68, QED 0.44
Compound (SMILES): CCOC(=O)[C@H](C)NC(=O)c1ccc([N+](=O)[O-])o1
InChIKey: VPWFJFIDMVFSLG-LURJTMIESA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition RNase H activity of HIV1 reverse transcriptase expressed in Escherichia coli stain BL21(DE3)pLysS
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 256.21, ALogP 0.87, HBA 6, HBD 1, PSA 111.68, QED 0.47
Compound (SMILES): CCOC(=O)[C@H](CC(C)C)NC(=O)c1ccc([N+](=O)[O-])o1
InChIKey: YDHARFQFIGUTML-VIFPVBQESA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition RNase H activity of HIV1 reverse transcriptase expressed in Escherichia coli stain BL21(DE3)pLysS
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 298.3, ALogP 1.9, HBA 6, HBD 1, PSA 111.68, QED 0.47
Compound (SMILES): CCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc([N+](=O)[O-])o1
InChIKey: IFTRTIXZQNYDIE-LBPRGKRZSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition RNase H activity of HIV1 reverse transcriptase expressed in Escherichia coli stain BL21(DE3)pLysS
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 332.31, ALogP 2.09, HBA 6, HBD 1, PSA 111.68, QED 0.47
Compound (SMILES): CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc([N+](=O)[O-])o1
InChIKey: BAURTTQAYPQJMN-LBPRGKRZSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition RNase H activity of HIV1 reverse transcriptase expressed in Escherichia coli stain BL21(DE3)pLysS
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 348.31, ALogP 1.8, HBA 7, HBD 2, PSA 131.91, QED 0.44
Compound (SMILES): CCOC(=O)[C@@H](NC(=O)c1ccc([N+](=O)[O-])o1)c1ccccc1
InChIKey: IPFOROXIBYZCPT-ZDUSSCGKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition RNase H activity of HIV1 reverse transcriptase expressed in Escherichia coli stain BL21(DE3)pLysS
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 318.29, ALogP 2.22, HBA 6, HBD 1, PSA 111.68, QED 0.5
Compound (SMILES): O=C(OCCc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])o1
InChIKey: ZSGKQPQSGMFRMW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition RNase H activity of HIV1 reverse transcriptase expressed in Escherichia coli stain BL21(DE3)pLysS
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 306.23, ALogP 2.5, HBA 7, HBD 0, PSA 125.72, QED 0.46
Compound (SMILES): CN(OC(=O)c1ccc([N+](=O)[O-])o1)C(=O)c1ccc([N+](=O)[O-])o1
InChIKey: UQJRRRCKEIXGEO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition RNase H activity of HIV1 reverse transcriptase expressed in Escherichia coli stain BL21(DE3)pLysS
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 325.19, ALogP 1.53, HBA 9, HBD 0, PSA 159.17, QED 0.6
Compound (SMILES): NC(=O)C12CC3CC(C1)C(NC(=O)[C@@H]1SCCN1S(=O)(=O)c1ccccc1F)C(C3)C2
InChIKey: WIDBTZLJSHUYHO-DGAFUJMBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells after 3 hrs by HTRF cortisol assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 467.59, ALogP 1.69, HBA 5, HBD 2, PSA 109.57, QED 0.68
Compound (SMILES): NC(=O)C12CC3CC(C1)C(NC(=O)[C@H]1SCCN1S(=O)(=O)c1ccccc1F)C(C3)C2
InChIKey: WIDBTZLJSHUYHO-ZVNIDMDPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells after 3 hrs by HTRF cortisol assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 467.59, ALogP 1.69, HBA 5, HBD 2, PSA 109.57, QED 0.68
Compound (SMILES): NC(=O)C12CC3CC(C1)C(NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F)C(C3)C2
InChIKey: FIYNKWKDUNGCAQ-TUBFVNPVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells after 3 hrs by HTRF cortisol assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 449.55, ALogP 1.78, HBA 4, HBD 2, PSA 109.57, QED 0.71
Compound (SMILES): NC(=O)C12CC3CC(C1)C(NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccccc1F)C(C3)C2
InChIKey: FIYNKWKDUNGCAQ-MLIMNXJRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells after 3 hrs by HTRF cortisol assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 449.55, ALogP 1.78, HBA 4, HBD 2, PSA 109.57, QED 0.71
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)C1SCCN1Cc1ccccc1
InChIKey: XWWMVYHTOGAMTF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells after 3 hrs by HTRF cortisol assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 356.54, ALogP 3.5, HBA 3, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): Cl.O=S(=O)(c1cccc2ccccc12)c1n[nH]c2cccc(NC3CCNCC3)c12
InChIKey: YFJNEUOVXKGKFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5-HT6 receptor expressed in human HeLa cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 406.51, ALogP 3.71, HBA 5, HBD 3, PSA 86.88, QED 0.48
Compound (SMILES): Cl.O=S(=O)(c1cccc2ccccc12)c1n[nH]c2cccc(NC3CCCNC3)c12
InChIKey: JECMQGHJLIZTLE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5-HT6 receptor expressed in human HeLa cells
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 406.51, ALogP 3.71, HBA 5, HBD 3, PSA 86.88, QED 0.48
Compound (SMILES): Cl.O=S(=O)(c1cccc2ccccc12)c1n[nH]c2cccc(NCC3CCNCC3)c12
InChIKey: TWOVTOVLZYGKNL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5-HT6 receptor expressed in human HeLa cells
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 420.54, ALogP 3.96, HBA 5, HBD 3, PSA 86.88, QED 0.45
Compound (SMILES): Cl.NCCNc1ccc2[nH]nc(S(=O)(=O)c3cccc4ccccc34)c2c1
InChIKey: IRIKSMZJQUKDFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5-HT6 receptor expressed in human HeLa cells
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 366.45, ALogP 2.92, HBA 5, HBD 3, PSA 100.87, QED 0.5
Compound (SMILES): CC(N)CNc1ccc2[nH]nc(S(=O)(=O)c3cccc4ccccc34)c2c1.Cl
InChIKey: RLEDQRYOWQQOJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5-HT6 receptor expressed in human HeLa cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 380.47, ALogP 3.31, HBA 5, HBD 3, PSA 100.87, QED 0.49
Compound (SMILES): CC(C)[C@H](N)CNc1ccc2[nH]nc(S(=O)(=O)c3cccc4ccccc34)c2c1.Cl
InChIKey: BNBYCBKNMVKTBB-FSRHSHDFSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5-HT6 receptor expressed in human HeLa cells
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 408.53, ALogP 3.94, HBA 5, HBD 3, PSA 100.87, QED 0.45
Compound (SMILES): Cl.O=S(=O)(c1cccc2ccccc12)c1n[nH]c2ccc(NC3CCNCC3)cc12
InChIKey: FOPKIAOCZASBMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5-HT6 receptor expressed in human HeLa cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 406.51, ALogP 3.71, HBA 5, HBD 3, PSA 86.88, QED 0.48
Compound (SMILES): Cl.O=S(=O)(c1cccc2ccccc12)c1n[nH]c2ccc(NC3CCCNC3)cc12
InChIKey: LYLJMGGNWRSIPM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5-HT6 receptor expressed in human HeLa cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 406.51, ALogP 3.71, HBA 5, HBD 3, PSA 86.88, QED 0.48
Compound (SMILES): Cl.O=S(=O)(c1cccc2ccccc12)c1n[nH]c2ccc(NCC3CCNCC3)cc12
InChIKey: AHEKFKPECXDSIS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5-HT6 receptor expressed in human HeLa cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 420.54, ALogP 3.96, HBA 5, HBD 3, PSA 86.88, QED 0.45
Compound (SMILES): Cl.NCCNc1ccc2c(S(=O)(=O)c3cccc4ccccc34)n[nH]c2c1
InChIKey: FYWUZJXZOQJOBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5-HT6 receptor expressed in human HeLa cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 366.45, ALogP 2.92, HBA 5, HBD 3, PSA 100.87, QED 0.5
Compound (SMILES): Cl.O=S(=O)(c1cccc2ccccc12)c1n[nH]c2cc(NC3CCNCC3)ccc12
InChIKey: JHMCHPRBJAHQGX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5-HT6 receptor expressed in human HeLa cells
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 406.51, ALogP 3.71, HBA 5, HBD 3, PSA 86.88, QED 0.48
Compound (SMILES): Cl.O=S(=O)(c1cccc2ccccc12)c1n[nH]c2cc(NC3CCCNC3)ccc12
InChIKey: NITCQLORBYJAOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5-HT6 receptor expressed in human HeLa cells
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 406.51, ALogP 3.71, HBA 5, HBD 3, PSA 86.88, QED 0.48
Compound (SMILES): Cl.O=S(=O)(c1cccc2ccccc12)c1n[nH]c2cc(NCC3CCNCC3)ccc12
InChIKey: KHIVMKLTAVPORB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5-HT6 receptor expressed in human HeLa cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 420.54, ALogP 3.96, HBA 5, HBD 3, PSA 86.88, QED 0.45
Compound (SMILES): Cl.NCCNc1cccc2c(S(=O)(=O)c3cccc4ccccc34)n[nH]c12
InChIKey: LZHYYROBXAPYSJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5-HT6 receptor expressed in human HeLa cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 366.45, ALogP 2.92, HBA 5, HBD 3, PSA 100.87, QED 0.5
Compound (SMILES): Cl.O=S(=O)(c1cccc2ccccc12)c1n[nH]c2c(NC3CCNCC3)cccc12
InChIKey: CUXLXNTUMHYEAW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5-HT6 receptor expressed in human HeLa cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 406.51, ALogP 3.71, HBA 5, HBD 3, PSA 86.88, QED 0.48
Compound (SMILES): Cl.O=S(=O)(c1cccc2ccccc12)c1n[nH]c2c(NC3CCCNC3)cccc12
InChIKey: AOOJIGKGEHHRDP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5-HT6 receptor expressed in human HeLa cells
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 406.51, ALogP 3.71, HBA 5, HBD 3, PSA 86.88, QED 0.48
Compound (SMILES): Cl.O=S(=O)(c1cccc2ccccc12)c1n[nH]c2c(NCC3CCNCC3)cccc12
InChIKey: RRPOIBWZYWKAJR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5-HT6 receptor expressed in human HeLa cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 420.54, ALogP 3.96, HBA 5, HBD 3, PSA 86.88, QED 0.45
Compound (SMILES): Cl.NCCNCc1ccc2[nH]nc(S(=O)(=O)c3cccc4ccccc34)c2c1
InChIKey: SAOKOWUWJNTXLN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5-HT6 receptor expressed in human HeLa cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 380.47, ALogP 2.6, HBA 5, HBD 3, PSA 100.87, QED 0.45
Compound (SMILES): CN(C)CCN(C)Cc1ccc2[nH]nc(S(=O)(=O)c3cccc4ccccc34)c2c1.Cl
InChIKey: KHNMQCHGLVCAIZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5-HT6 receptor expressed in human HeLa cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 422.55, ALogP 3.54, HBA 5, HBD 1, PSA 69.3, QED 0.49
Compound (SMILES): Cl.O=S(=O)(c1cccc2ccccc12)c1n[nH]c2ccc(CN3CCNCC3)cc12
InChIKey: TWRVIRMFZIJOOW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5-HT6 receptor expressed in human HeLa cells
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 406.51, ALogP 2.95, HBA 5, HBD 2, PSA 78.09, QED 0.54
Compound (SMILES): Cl.NCCC(=O)Nc1ccc2[nH]nc(S(=O)(=O)c3cccc4ccccc34)c2c1
InChIKey: GIKJUHPCTLLYFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5-HT6 receptor expressed in human HeLa cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 394.46, ALogP 2.84, HBA 5, HBD 3, PSA 117.94, QED 0.48
Compound (SMILES): Cl.O=C(Nc1ccc2[nH]nc(S(=O)(=O)c3cccc4ccccc34)c2c1)C1CCNCC1
InChIKey: OGBKOVKIKJBWGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5-HT6 receptor expressed in human HeLa cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 434.52, ALogP 3.49, HBA 5, HBD 3, PSA 103.95, QED 0.46
Compound (SMILES): Cl.NCCC(=O)Nc1ccc2c(S(=O)(=O)c3cccc4ccccc34)n[nH]c2c1
InChIKey: UHVRBXNHNDKZAO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5-HT6 receptor expressed in human HeLa cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 394.46, ALogP 2.84, HBA 5, HBD 3, PSA 117.94, QED 0.48
Compound (SMILES): CN(C)CCC(=O)Nc1ccc2c(S(=O)(=O)c3cccc4ccccc34)n[nH]c2c1.Cl
InChIKey: BCLRIJLPHLQBIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5-HT6 receptor expressed in human HeLa cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 422.51, ALogP 3.44, HBA 5, HBD 2, PSA 95.16, QED 0.5
Compound (SMILES): CCN(CC)CCC(=O)Nc1ccc2c(S(=O)(=O)c3cccc4ccccc34)n[nH]c2c1.Cl
InChIKey: PBUMKGQSKQUGAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5-HT6 receptor expressed in human HeLa cells
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 450.56, ALogP 4.22, HBA 5, HBD 2, PSA 95.16, QED 0.42
Compound (SMILES): Cl.O=C(CCN1CCCCC1)Nc1ccc2c(S(=O)(=O)c3cccc4ccccc34)n[nH]c2c1
InChIKey: SDGNRBAEFQJGHR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5-HT6 receptor expressed in human HeLa cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 462.58, ALogP 4.36, HBA 5, HBD 2, PSA 95.16, QED 0.44
Compound (SMILES): Cl.O=C(Nc1ccc2c(S(=O)(=O)c3cccc4ccccc34)n[nH]c2c1)C1CCNCC1
InChIKey: YRJYNQNARFNWIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5-HT6 receptor expressed in human HeLa cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 434.52, ALogP 3.49, HBA 5, HBD 3, PSA 103.95, QED 0.46
Compound (SMILES): Cl.NCCC(=O)Nc1cccc2c(S(=O)(=O)c3cccc4ccccc34)n[nH]c12
InChIKey: XCGMJKZJJUYTLI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5-HT6 receptor expressed in human HeLa cells
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 394.46, ALogP 2.84, HBA 5, HBD 3, PSA 117.94, QED 0.48
Compound (SMILES): CN(C)CCC(=O)Nc1cccc2c(S(=O)(=O)c3cccc4ccccc34)n[nH]c12.Cl
InChIKey: IMGUQGVWFZNJKS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5-HT6 receptor expressed in human HeLa cells
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 422.51, ALogP 3.44, HBA 5, HBD 2, PSA 95.16, QED 0.5
Compound (SMILES): CCN(CC)CCC(=O)Nc1cccc2c(S(=O)(=O)c3cccc4ccccc34)n[nH]c12.Cl
InChIKey: GIDMGJDBMSWLKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5-HT6 receptor expressed in human HeLa cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 450.56, ALogP 4.22, HBA 5, HBD 2, PSA 95.16, QED 0.42
Compound (SMILES): Cl.O=C(CCN1CCCCC1)Nc1cccc2c(S(=O)(=O)c3cccc4ccccc34)n[nH]c12
InChIKey: LHEQEBHARIUQLG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5-HT6 receptor expressed in human HeLa cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 462.58, ALogP 4.36, HBA 5, HBD 2, PSA 95.16, QED 0.44
Compound (SMILES): Cl.O=C(Nc1cccc2c(S(=O)(=O)c3cccc4ccccc34)n[nH]c12)C1CCNCC1
InChIKey: VZQUBVFCIFKLTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5-HT6 receptor expressed in human HeLa cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 434.52, ALogP 3.49, HBA 5, HBD 3, PSA 103.95, QED 0.46
Compound (SMILES): Cl.O=C(Nc1cccc2c(S(=O)(=O)c3cccc4ccccc34)n[nH]c12)C1CCCNC1
InChIKey: IFOMGURGNIBQOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5-HT6 receptor expressed in human HeLa cells
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 434.52, ALogP 3.49, HBA 5, HBD 3, PSA 103.95, QED 0.46
Compound (SMILES): CN(C)CCNC(=O)c1ccc2[nH]nc(S(=O)(=O)c3cccc4ccccc34)c2c1.Cl
InChIKey: SXGXUJMXCDWFJC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5-HT6 receptor expressed in human HeLa cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 422.51, ALogP 2.84, HBA 5, HBD 2, PSA 95.16, QED 0.5
Compound (SMILES): Cl.O=C(NCCN1CCCCC1)c1ccc2[nH]nc(S(=O)(=O)c3cccc4ccccc34)c2c1
InChIKey: QGCUNYUKTCPCTP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5-HT6 receptor expressed in human HeLa cells
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 462.58, ALogP 3.76, HBA 5, HBD 2, PSA 95.16, QED 0.45
Compound (SMILES): Cl.O=S(=O)(c1ccccc1)c1n[nH]c2ccc(NC3CCNCC3)cc12
InChIKey: LZSGBFTTXCTBNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5-HT6 receptor expressed in human HeLa cells
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 356.45, ALogP 2.56, HBA 5, HBD 3, PSA 86.88, QED 0.67
Compound (SMILES): Cl.O=S(=O)(c1cccc(F)c1)c1n[nH]c2ccc(NC3CCNCC3)cc12
InChIKey: DVZAANWSOKLVBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5-HT6 receptor expressed in human HeLa cells
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 374.44, ALogP 2.7, HBA 5, HBD 3, PSA 86.88, QED 0.65
Compound (SMILES): Cl.O=S(=O)(c1cccc(Cl)c1)c1n[nH]c2ccc(NC3CCNCC3)cc12
InChIKey: ZZMKDSUXUVQHOG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5-HT6 receptor expressed in human HeLa cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 390.9, ALogP 3.21, HBA 5, HBD 3, PSA 86.88, QED 0.64
Compound (SMILES): Cc1cccc(S(=O)(=O)c2n[nH]c3ccc(NC4CCNCC4)cc23)c1.Cl
InChIKey: KKTSGCMDIJDRFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5-HT6 receptor expressed in human HeLa cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 370.48, ALogP 2.87, HBA 5, HBD 3, PSA 86.88, QED 0.66
Compound (SMILES): Cl.O=S(=O)(c1ccc(F)cc1)c1n[nH]c2ccc(NC3CCNCC3)cc12
InChIKey: SRSFQHTWVUOYPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5-HT6 receptor expressed in human HeLa cells
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 374.44, ALogP 2.7, HBA 5, HBD 3, PSA 86.88, QED 0.61
Compound (SMILES): Cl.O=S(=O)(c1ccc(Cl)cc1)c1n[nH]c2ccc(NC3CCNCC3)cc12
InChIKey: YADQCOMETQNBFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5-HT6 receptor expressed in human HeLa cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 390.9, ALogP 3.21, HBA 5, HBD 3, PSA 86.88, QED 0.64
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)c2n[nH]c3ccc(NC4CCNCC4)cc23)cc1.Cl
InChIKey: NFXNBSVLZRHYSN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5-HT6 receptor expressed in human HeLa cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 398.53, ALogP 3.68, HBA 5, HBD 3, PSA 86.88, QED 0.61
Compound (SMILES): Cl.O=S(=O)(c1ccc(C(F)(F)F)cc1)c1n[nH]c2ccc(NC3CCNCC3)cc12
InChIKey: GNQBIPNBDISOOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5-HT6 receptor expressed in human HeLa cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 424.45, ALogP 3.58, HBA 5, HBD 3, PSA 86.88, QED 0.6
Compound (SMILES): COc1ccc(S(=O)(=O)c2n[nH]c3ccc(NC4CCNCC4)cc23)cc1.Cl
InChIKey: ZTSSDUCRYROMJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5-HT6 receptor expressed in human HeLa cells
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 386.48, ALogP 2.57, HBA 6, HBD 3, PSA 96.11, QED 0.62
Compound (SMILES): Cl.O=S(=O)(c1ccc2ccccc2c1)c1n[nH]c2ccc(NC3CCNCC3)cc12
InChIKey: CBOBTUDJCUNBQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5-HT6 receptor expressed in human HeLa cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 406.51, ALogP 3.71, HBA 5, HBD 3, PSA 86.88, QED 0.48
Compound (SMILES): N[C@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: INFXKGQBKNZHOQ-JSGCOSHPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 292.21, ALogP 4.4, HBA 1, HBD 1, PSA 26.02, QED 0.83
Compound (SMILES): N[C@@H]1Cc2ccccc2[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: INFXKGQBKNZHOQ-TZMCWYRMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 292.21, ALogP 4.4, HBA 1, HBD 1, PSA 26.02, QED 0.83
Compound (SMILES): N[C@@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: INFXKGQBKNZHOQ-OCCSQVGLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 292.21, ALogP 4.4, HBA 1, HBD 1, PSA 26.02, QED 0.83
Compound (SMILES): N[C@H]1Cc2ccccc2[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: INFXKGQBKNZHOQ-GXTWGEPZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 292.21, ALogP 4.4, HBA 1, HBD 1, PSA 26.02, QED 0.83
Compound (SMILES): CN[C@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: KDERKEZKMQCRPQ-ZFWWWQNUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 306.24, ALogP 4.66, HBA 1, HBD 1, PSA 12.03, QED 0.85