lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc([C@H](C)Nc3cncc(Cl)n3)c2)c1
InChIKey: OIANGKGOYKDGQV-AWEZNQCLSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 366.85, ALogP 4.86, HBA 4, HBD 2, PSA 66.91, QED 0.68
Compound (SMILES): Cc1ccc(F)c(C(=O)Nc2cccc([C@H](C)Nc3cncc(Cl)n3)c2)c1
InChIKey: NIYURGLMPGMDEB-ZDUSSCGKSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 384.84, ALogP 5, HBA 4, HBD 2, PSA 66.91, QED 0.65
Compound (SMILES): C[C@H](Nc1cncc(Cl)n1)c1cccc(NC(=O)c2cncs2)c1
InChIKey: GSWJYMOWSZNVFF-JTQLQIEISA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 359.84, ALogP 4.01, HBA 6, HBD 2, PSA 79.8, QED 0.72
Compound (SMILES): C[C@H](Nc1cncc(Cl)n1)c1cccc(NC(=O)C2CCCN(C)C2)c1
InChIKey: NZKUMDPOFJTNBC-CFMCSPIPSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 373.89, ALogP 3.58, HBA 5, HBD 2, PSA 70.15, QED 0.84
Compound (SMILES): Cc1ccc(-c2ccccc2OCC(=O)Nc2ccc(-c3ccc(CC(=O)O)cc3)cc2Cl)c(Cl)c1
InChIKey: RKSMNJGZGUGXBB-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 by scintillation proximity assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 520.41, ALogP 7.28, HBA 3, HBD 2, PSA 75.63, QED 0.26
Compound (SMILES): Cc1ccc(-n2nncc2SCC(=O)Nc2ccc(-c3ccc(CC(=O)O)cc3)cc2Cl)c(Cl)c1
InChIKey: NFHRPWYBGVVVMV-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 by scintillation proximity assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 527.43, ALogP 5.91, HBA 6, HBD 2, PSA 97.11, QED 0.28
Compound (SMILES): CC(C)CNCc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2O)cc1
InChIKey: YLMXYRPQVCWEQW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG-tagged human HDAC1 overexpressed in mammalian cells by plate reader method
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 374.48, ALogP 5.06, HBA 3, HBD 3, PSA 61.36, QED 0.51
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)ccc1O)c1ccc(CNCc2cccnc2)cc1
InChIKey: JYIJWNFSCMYZSG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG-tagged human HDAC1 overexpressed in mammalian cells by plate reader method
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 409.49, ALogP 5, HBA 4, HBD 3, PSA 74.25, QED 0.38
Compound (SMILES): CC(NCc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2O)cc1)c1ccncc1
InChIKey: IGISGCSZIPPMKX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG-tagged human HDAC1 overexpressed in mammalian cells by plate reader method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 423.52, ALogP 5.56, HBA 4, HBD 3, PSA 74.25, QED 0.34
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)ccc1O)c1ccc(CNc2ccncc2)cc1
InChIKey: XZZGBQVBEVJEJT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG-tagged human HDAC1 overexpressed in mammalian cells by plate reader method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 395.46, ALogP 5.32, HBA 4, HBD 3, PSA 74.25, QED 0.39
Compound (SMILES): Cc1ccc(O)c(NC(=O)c2ccc(CNc3ccncc3)cc2)c1
InChIKey: KGOACMJDNWPVHK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG-tagged human HDAC1 overexpressed in mammalian cells by plate reader method
Measurement: IC50 = 20570 nM (pChEMBL 4.690000057220459)
Descriptors: MW 333.39, ALogP 3.96, HBA 4, HBD 3, PSA 74.25, QED 0.62
Compound (SMILES): c1ccc2c(CCN3CCCC(c4ccnc(NC5CC5)n4)C3)c[nH]c2c1
InChIKey: BWRZYJMZRBKIAZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor
Measurement: Ki = 75.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 361.49, ALogP 3.95, HBA 4, HBD 2, PSA 56.84, QED 0.7
Compound (SMILES): c1ccc2c(CCN3CCCC(c4ccnc(NCC5CC5)n4)C3)c[nH]c2c1
InChIKey: DRZMEJAAZMHAGA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor
Measurement: Ki = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 375.52, ALogP 4.2, HBA 4, HBD 2, PSA 56.84, QED 0.65
Compound (SMILES): CC(Nc1nccc(C2CCCN(CCc3c[nH]c4ccccc34)C2)n1)C1CC1
InChIKey: XYDGXBHPJFOPKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 389.55, ALogP 4.59, HBA 4, HBD 2, PSA 56.84, QED 0.62
Compound (SMILES): CCCNCCN1CN(c2ccccc2)C2(CCN(Cc3c(Cl)cccc3Cl)CC2)C1=O
InChIKey: QDSGWTHAIXUZQT-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 475.46, ALogP 4.63, HBA 4, HBD 1, PSA 38.82, QED 0.57
Compound (SMILES): CC(C)CNCCN1CN(c2ccccc2)C2(CCN(Cc3c(Cl)cccc3Cl)CC2)C1=O
InChIKey: DPRJMIDMOOVGCT-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 489.49, ALogP 4.88, HBA 4, HBD 1, PSA 38.82, QED 0.54
Compound (SMILES): CCCCNCCN1CN(c2ccccc2)C2(CCN(Cc3c(Cl)cccc3Cl)CC2)C1=O
InChIKey: ZBVIRJRRQRKZEM-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 489.49, ALogP 5.02, HBA 4, HBD 1, PSA 38.82, QED 0.5
Compound (SMILES): CCN(CC)CCN1CN(c2ccccc2)C2(CCN(Cc3c(Cl)cccc3Cl)CC2)C1=O
InChIKey: PBHBYYYIKRUVKK-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 489.49, ALogP 4.98, HBA 4, HBD 0, PSA 30.03, QED 0.52
Compound (SMILES): COC(=O)NC1Cc2ccc(NC(=O)c3cccc(C)c3-c3ccc(C(F)(F)F)cc3)cc2C1
InChIKey: JKHYOWBRQRJSTQ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at human Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 468.48, ALogP 5.76, HBA 3, HBD 2, PSA 67.43, QED 0.51
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4ccc(I)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZWTASWYWADBRSR-LSCFUAHRSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Displacement of 5-(SAENTA)-X8-fluorescein from K562 cell nucleoside transporter
Measurement: Ki = 3.88 nM (pChEMBL 8.40999984741211)
Descriptors: MW 500.32, ALogP 1.33, HBA 9, HBD 3, PSA 113.52, QED 0.27
Compound (SMILES): N#Cc1ccccc1CSc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VFMKMSJDISPINW-SCFUHWHPSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of human ENT1
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 399.43, ALogP 0.6, HBA 10, HBD 3, PSA 137.31, QED 0.42
Compound (SMILES): N#Cc1cccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIKey: DDIQRQKCXUJAII-SCFUHWHPSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of human ENT1
Measurement: Ki = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 399.43, ALogP 0.6, HBA 10, HBD 3, PSA 137.31, QED 0.42
Compound (SMILES): O=[N+]([O-])c1ccccc1CSc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: FXOJGFBGIGKVCX-LSCFUAHRSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of human ENT1
Measurement: Ki = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 419.42, ALogP 0.64, HBA 11, HBD 3, PSA 156.66, QED 0.22
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: DEVYAXBKQQLYGQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cloned CB1 receptor by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 439.33, ALogP 2.4, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): Cc1ccc(-c2noc(C(C)(C)C)n2)cc1S(=O)(=O)N1CCOCC1
InChIKey: SCUTUKVFQDAOCG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cloned CB1 receptor by scintillation spectrometry
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 365.45, ALogP 2.36, HBA 6, HBD 0, PSA 85.53, QED 0.83
Compound (SMILES): Cc1ccc(-c2cc(CC(C)(C)C)[nH]n2)cc1S(=O)(=O)N1CCOCC1
InChIKey: PULNPRPJQNBQTH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cloned CB1 receptor by scintillation spectrometry
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 377.51, ALogP 2.99, HBA 4, HBD 1, PSA 75.29, QED 0.89
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1
InChIKey: KPSUATBRKZSLGB-UCQKPKSFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 404.42, ALogP 4.55, HBA 5, HBD 2, PSA 93.06, QED 0.31
Compound (SMILES): Cc1cncc(C(=O)Nc2cccc([C@H](C)Nc3cncc(Br)c3)c2)c1
InChIKey: YEZVUSRRGGYMPS-AWEZNQCLSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 411.3, ALogP 4.97, HBA 4, HBD 2, PSA 66.91, QED 0.62
Compound (SMILES): Cc1cncc(C(=O)Nc2cccc([C@H](C)Nc3cccc(Br)n3)c2)c1
InChIKey: PDBGXSWHHKROQX-AWEZNQCLSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 411.3, ALogP 4.97, HBA 4, HBD 2, PSA 66.91, QED 0.58
Compound (SMILES): COc1cc(-c2cncc(NC(C)c3cccc(NC(=O)c4cccnc4)c3)n2)ccc1O
InChIKey: OGUXIIVNLOQWIC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 441.49, ALogP 4.68, HBA 7, HBD 3, PSA 109.26, QED 0.38
Compound (SMILES): COc1cc(-c2cncc(N[C@@H](C)c3cccc(NC(=O)c4cccnc4)c3)n2)ccc1O
InChIKey: OGUXIIVNLOQWIC-INIZCTEOSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 441.49, ALogP 4.68, HBA 7, HBD 3, PSA 109.26, QED 0.38
Compound (SMILES): Cc1ccc(-n2nccc2SCC(=O)Nc2ccc(-c3ccc(CC(=O)O)cc3)cc2Cl)c(Cl)c1
InChIKey: JQEHHYUUNKMJPP-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 by scintillation proximity assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 526.45, ALogP 6.51, HBA 5, HBD 2, PSA 84.22, QED 0.26
Compound (SMILES): Cc1ccc(-n2ncc(C)c2SCC(=O)Nc2ccc(-c3ccc(CC(=O)O)cc3)cc2Cl)c(Cl)c1
InChIKey: JVAVCUSDGJWPTQ-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 by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 540.47, ALogP 6.82, HBA 5, HBD 2, PSA 84.22, QED 0.24
Compound (SMILES): Cc1ccc(-n2nccc2OCC(=O)Nc2ccc(-c3ccc(CC(=O)O)cc3)cc2Cl)c(Cl)c1
InChIKey: DVQFQVWVWYCDHS-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 by scintillation proximity assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 510.38, ALogP 5.8, HBA 5, HBD 2, PSA 93.45, QED 0.31
Compound (SMILES): Cc1ccc(-c2c(SCC(=O)Nc3ccc(-c4ccc(CC(=O)O)cc4)cc3Cl)cnn2C)c(Cl)c1
InChIKey: CPIULLPZAYZFJW-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 by scintillation proximity assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 540.47, ALogP 6.73, HBA 5, HBD 2, PSA 84.22, QED 0.24
Compound (SMILES): O=C(Nc1cc(Cl)ccc1O)c1ccc(CNc2ccncc2)cc1
InChIKey: IXKFGKFMWMWETP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG-tagged human HDAC1 overexpressed in mammalian cells by plate reader method
Measurement: IC50 = 5032 nM (pChEMBL 5.300000190734863)
Descriptors: MW 353.81, ALogP 4.31, HBA 4, HBD 3, PSA 74.25, QED 0.6
Compound (SMILES): O=C(Nc1cc(F)ccc1O)c1ccc(CNc2ccncc2)cc1
InChIKey: PNUKOPQWBFRNSA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG-tagged human HDAC1 overexpressed in mammalian cells by plate reader method
Measurement: IC50 = 2013 nM (pChEMBL 5.699999809265137)
Descriptors: MW 337.35, ALogP 3.79, HBA 4, HBD 3, PSA 74.25, QED 0.62
Compound (SMILES): O=C(Nc1cc(Br)ccc1O)c1ccc(CNc2ccncc2)cc1
InChIKey: MABHZJRWBRBSJO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG-tagged human HDAC1 overexpressed in mammalian cells by plate reader method
Measurement: IC50 = 5223 nM (pChEMBL 5.28000020980835)
Descriptors: MW 398.26, ALogP 4.41, HBA 4, HBD 3, PSA 74.25, QED 0.56
Compound (SMILES): O=C(Nc1ccccc1O)c1ccc(CNc2ccncc2)cc1
InChIKey: WHZJZWJIYKIART-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG-tagged human HDAC1 overexpressed in mammalian cells by plate reader method
Measurement: IC50 = 1568 nM (pChEMBL 5.800000190734863)
Descriptors: MW 319.36, ALogP 3.65, HBA 4, HBD 3, PSA 74.25, QED 0.63
Compound (SMILES): COc1ccc(O)c(NC(=O)c2ccc(CNc3ccncc3)cc2)c1
InChIKey: YNEGGDSVHOSXTA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG-tagged human HDAC1 overexpressed in mammalian cells by plate reader method
Measurement: IC50 = 7964 nM (pChEMBL 5.099999904632568)
Descriptors: MW 349.39, ALogP 3.66, HBA 5, HBD 3, PSA 83.48, QED 0.59
Compound (SMILES): CC1(Nc2nccc(C3CCCN(CCc4c[nH]c5ccccc45)C3)n2)CC1
InChIKey: WYOWHPSXPQOGLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 375.52, ALogP 4.34, HBA 4, HBD 2, PSA 56.84, QED 0.67
Compound (SMILES): CC(C)(C)Nc1nccc(C2CCCN(CCc3c[nH]c4ccccc34)C2)n1
InChIKey: NLLLUHBDEUGOQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 377.54, ALogP 4.59, HBA 4, HBD 2, PSA 56.84, QED 0.68
Compound (SMILES): CCCNc1nccc(C2CCCN(CCc3c[nH]c4ccccc34)C2)n1
InChIKey: IEGZIQZAYQOURF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 363.51, ALogP 4.2, HBA 4, HBD 2, PSA 56.84, QED 0.66
Compound (SMILES): Fc1ccc2[nH]cc(CCN3CCCC(c4ccnc(NC5CC5)n4)C3)c2c1
InChIKey: BSUPTTROFNUYJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor
Measurement: Ki = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 379.48, ALogP 4.09, HBA 4, HBD 2, PSA 56.84, QED 0.68
Compound (SMILES): O=C1N(CCN2CCCC2)CN(c2ccccc2)C12CCN(Cc1c(Cl)cccc1Cl)CC2
InChIKey: PAUCBEYUHQSRSV-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 487.48, ALogP 4.73, HBA 4, HBD 0, PSA 30.03, QED 0.59
Compound (SMILES): CCCN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4ccccc43)CC2)C1=O
InChIKey: JNSDWRYEOZHWLE-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 431.62, ALogP 5.35, HBA 3, HBD 0, PSA 26.79, QED 0.65
Compound (SMILES): CC(=O)CN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4ccccc43)CC2)C1=O
InChIKey: SFJKZKRGYFETAG-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 445.61, ALogP 4.53, HBA 4, HBD 0, PSA 43.86, QED 0.69
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)[C@@](C)(N)COP(=O)(O)O)cc1
InChIKey: RNDGTSGYNDTFOA-SFHVURJKSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 402.43, ALogP 3.19, HBA 5, HBD 4, PSA 131.11, QED 0.29
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)[C@@](C)(N)COP(=O)(O)O)cc1F
InChIKey: GHQKYJKUIMNJCW-SFHVURJKSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 420.42, ALogP 3.33, HBA 5, HBD 4, PSA 131.11, QED 0.28
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)CC(NCc2ccccn2)C3)c1-c1ccc(C(F)(F)F)cc1
InChIKey: VFQLHOJNCNGPIK-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at mouse Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 501.55, ALogP 6.59, HBA 3, HBD 2, PSA 54.02, QED 0.31
Compound (SMILES): Cc1ccc(NC(=O)[C@@H]2C(C)(C)[C@@H]3CC[C@@]2(C)C3)cc1S(=O)(=O)N1CCOCC1
InChIKey: FIZABJIHLMFJDT-PERKRYKHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cloned CB1 receptor by scintillation spectrometry
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 420.58, ALogP 3.42, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)N[C@H]2C(C)(C)[C@@H]3CC[C@@]2(C)C3)cc1S(=O)(=O)N1CCOCC1
InChIKey: KCRUDDASSAEKRZ-AGHHOFFYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cloned CB1 receptor by scintillation spectrometry
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 420.58, ALogP 2.96, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)C2CCCCC2(C)C)cc1S(=O)(=O)N1CCOCC1
InChIKey: FHAQNEGYMLAOHD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cloned CB1 receptor by scintillation spectrometry
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 394.54, ALogP 3.17, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)C2CCCCC2C)cc1S(=O)(=O)N1CCOCC1
InChIKey: NZIJRFICRMNCGN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cloned CB1 receptor by scintillation spectrometry
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 380.51, ALogP 2.78, HBA 4, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): Nc1ccn([C@@H]2CC(F)(F)[C@H](CO)O2)c(=O)n1
InChIKey: BBEGIDJAWYEEOT-FSPLSTOPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50
Measurement: EC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 247.2, ALogP -0.26, HBA 6, HBD 2, PSA 90.37, QED 0.75
Compound (SMILES): Nc1ccn([C@H]2CC(F)(F)[C@H](CO)O2)c(=O)n1
InChIKey: BBEGIDJAWYEEOT-CAHLUQPWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.2, ALogP -0.26, HBA 6, HBD 2, PSA 90.37, QED 0.75
Compound (SMILES): O=C(/C=C(\O)c1nnn[nH]1)c1c[nH]c2ccc(Cl)cc12
InChIKey: LKVXXMOMTRBUQI-WCIBSUBMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity by high throughput electrochemiluminescent assay in presence of magnesium
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 289.68, ALogP 2.12, HBA 5, HBD 3, PSA 107.55, QED 0.39
Compound (SMILES): COc1cc(-c2cncc(N[C@H](C)c3cccc(NC(=O)c4cccnc4)c3)n2)ccc1O
InChIKey: OGUXIIVNLOQWIC-MRXNPFEDSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 441.49, ALogP 4.68, HBA 7, HBD 3, PSA 109.26, QED 0.38
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/NC(=S)Nc2ccccc2)o1
InChIKey: CUHPRPSWISMFMH-MDWZMJQESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 290.3, ALogP 2.51, HBA 5, HBD 2, PSA 92.7, QED 0.39
Compound (SMILES): Cc1ccc(-c2nn(C)cc2SCC(=O)Nc2ccc(-c3ccc(CC(=O)O)cc3)cc2Cl)c(Cl)c1
InChIKey: AJKYPJUTNJDIRZ-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 K103N/Y181V mutant by scintillation proximity assay
Measurement: IC50 = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 540.47, ALogP 6.73, HBA 5, HBD 2, PSA 84.22, QED 0.24
Compound (SMILES): Cc1ccc(-c2c(SCC(=O)Nc3ccc(-c4ccc(OCC(=O)O)cc4)cc3Cl)ccn2C)c(Cl)c1
InChIKey: MNXOCSPFGUAMNJ-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 by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 555.48, ALogP 7.17, HBA 5, HBD 2, PSA 80.56, QED 0.21
Compound (SMILES): Cc1ccc(-n2c(C)cnc2SCC(=O)Nc2ccc(-c3ccc(CC(=O)O)cc3)cc2Cl)c(Cl)c1
InChIKey: OPULJURKAOMYQN-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 by scintillation proximity assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 540.47, ALogP 6.82, HBA 5, HBD 2, PSA 84.22, QED 0.24
Compound (SMILES): Cc1ccc(-n2cc(C)nc2SCC(=O)Nc2ccccc2Cl)c(Cl)c1
InChIKey: TYHSHNHVWHLUBJ-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 by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 406.34, ALogP 5.53, HBA 4, HBD 1, PSA 46.92, QED 0.57
Compound (SMILES): CN(Cc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N)cc1)c1ccncc1
InChIKey: DANMZYPKFBATPO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG-tagged human HDAC1 overexpressed in mammalian cells by plate reader method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 408.51, ALogP 5.22, HBA 4, HBD 2, PSA 71.25, QED 0.43
Compound (SMILES): Cc1c(CNc2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cc2)cnn1C
InChIKey: XIFCOCFVEFTGAZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG-tagged human HDAC1 overexpressed in mammalian cells by plate reader method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 411.51, ALogP 4.84, HBA 5, HBD 3, PSA 84.97, QED 0.4
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(CN2CCC3(CCNC3)CC2)cc1
InChIKey: CFNXHQHHZZDTSQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG-tagged human HDAC1 overexpressed in mammalian cells by plate reader method
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 440.59, ALogP 4.76, HBA 4, HBD 3, PSA 70.39, QED 0.5
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(CN2CCC3(CCCN3)CC2)cc1
InChIKey: LZBKXQAVFZXXKI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG-tagged human HDAC1 overexpressed in mammalian cells by plate reader method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 440.59, ALogP 4.91, HBA 4, HBD 3, PSA 70.39, QED 0.49
Compound (SMILES): Clc1ccc2[nH]cc(CCN3CCCC(c4ccnc(NC5CC5)n4)C3)c2c1
InChIKey: MTSBERHEEBPKFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 395.94, ALogP 4.61, HBA 4, HBD 2, PSA 56.84, QED 0.64
Compound (SMILES): Cc1[nH]c2ccc(Cl)cc2c1CCN1CCCC(c2ccnc(NC3CC3)n2)C1
InChIKey: VVIDYCWBWCGBLY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor
Measurement: Ki = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 409.97, ALogP 4.92, HBA 4, HBD 2, PSA 56.84, QED 0.61
Compound (SMILES): Fc1cccc2c(CCN3CCCC(c4ccnc(NC5CC5)n4)C3)c[nH]c12
InChIKey: RDEFRPKDNCMTEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor
Measurement: Ki = 35.1 nM (pChEMBL 7.460000038146973)
Descriptors: MW 379.48, ALogP 4.09, HBA 4, HBD 2, PSA 56.84, QED 0.68
Compound (SMILES): Fc1ccc2c(CCN3CCCC(c4ccnc(NC5CC5)n4)C3)c[nH]c2c1
InChIKey: NPNPWCJJQLNNPC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor
Measurement: Ki = 64.5 nM (pChEMBL 7.190000057220459)
Descriptors: MW 379.48, ALogP 4.09, HBA 4, HBD 2, PSA 56.84, QED 0.68
Compound (SMILES): c1ccc2c(c1)OC[C@H](CCN1CCCC(c3ccnc(NC4CC4)n3)C1)O2
InChIKey: VXCQRJMZNAHDSU-DAFXYXGESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor
Measurement: Ki = 37.8 nM (pChEMBL 7.420000076293945)
Descriptors: MW 380.49, ALogP 3.46, HBA 6, HBD 1, PSA 59.51, QED 0.83
Compound (SMILES): CC1(C)CCC(N2CCC3(CC2)C(=O)N(CCO)CN3c2ccccc2)c2ccccc21
InChIKey: WKHQHQNKNHJSFM-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 433.6, ALogP 3.93, HBA 4, HBD 1, PSA 47.02, QED 0.79
Compound (SMILES): CNCCN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4ccccc43)CC2)C1=O
InChIKey: IDXQXXMUKWSUCZ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 446.64, ALogP 4.16, HBA 4, HBD 1, PSA 38.82, QED 0.75
Compound (SMILES): CCNCCN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4ccccc43)CC2)C1=O
InChIKey: SPEMYEUTUHZLSU-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 460.67, ALogP 4.55, HBA 4, HBD 1, PSA 38.82, QED 0.64
Compound (SMILES): CC(C)NCCN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4ccccc43)CC2)C1=O
InChIKey: DBUJJGVEYVDIRQ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 474.69, ALogP 4.94, HBA 4, HBD 1, PSA 38.82, QED 0.64
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)[C@@](C)(N)COP(=O)(O)O)c(F)c1
InChIKey: PEPDHHDQCCNILN-SFHVURJKSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 420.42, ALogP 3.33, HBA 5, HBD 4, PSA 131.11, QED 0.28
Compound (SMILES): CCCCCCCCOc1ccc(-c2c[nH]c([C@@](C)(N)COP(=O)(O)O)n2)cc1
InChIKey: JJPKCGYTCKVOEU-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 425.47, ALogP 4.1, HBA 5, HBD 4, PSA 130.69, QED 0.28
Compound (SMILES): CCCCCCCCOc1ccc(-c2c[nH]c([C@@](C)(N)COP(=O)(O)O)n2)cc1F
InChIKey: IJFAOCYEADEWAV-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 443.46, ALogP 4.24, HBA 5, HBD 4, PSA 130.69, QED 0.27
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2ccccc2)c1)NO
InChIKey: RDYLEVRHTUDZCQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminal FLAG-tagged HDAC1 expressed in baculovirus by fluorimetry
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 340.42, ALogP 4.14, HBA 3, HBD 3, PSA 78.43, QED 0.36
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@H](NCc2nccs2)C3)c1-c1ccc(C(F)(F)F)cc1
InChIKey: BDOBNHGYFGVFDD-HSZRJFAPSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in human HepG2 cells assessed as apolipoprotein B production by ELISA
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 507.58, ALogP 6.65, HBA 4, HBD 2, PSA 54.02, QED 0.31
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@@H](NCc2nccs2)C3)c1-c1ccc(C(F)(F)F)cc1
InChIKey: BDOBNHGYFGVFDD-QHCPKHFHSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at mouse Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 507.58, ALogP 6.65, HBA 4, HBD 2, PSA 54.02, QED 0.31
Compound (SMILES): Cc1ccc(-c2ccc(C(F)(F)F)cc2)c(C(=O)Nc2ccc3c(c2)CC(NCc2ccccn2)C3)c1
InChIKey: PAMZGVTZBVUZBF-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at mouse Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay
Measurement: IC50 = 8680 nM (pChEMBL 5.059999942779541)
Descriptors: MW 501.55, ALogP 6.59, HBA 3, HBD 2, PSA 54.02, QED 0.31
Compound (SMILES): Cc1ccc(-c2nc(CC3CCCCC3)cs2)cc1S(=O)(=O)N1CCOCC1
InChIKey: OGNXMBCUTKGOQT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cloned CB1 receptor by scintillation spectrometry
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 420.6, ALogP 4.26, HBA 5, HBD 0, PSA 59.5, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)N[C@@H]2C(C)(C)[C@@H]3CC[C@@]2(C)C3)cc1S(=O)(=O)N1CCOCC1
InChIKey: KCRUDDASSAEKRZ-ZNLUXHQJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cloned CB1 receptor by scintillation spectrometry
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 420.58, ALogP 2.96, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): Cc1ccc(-c2nc(CC(C)(C)C)cs2)cc1S(=O)(=O)N1CCOCC1
InChIKey: RJAYJQVMQVZMSL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cloned CB1 receptor by scintillation spectrometry
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 394.56, ALogP 3.73, HBA 5, HBD 0, PSA 59.5, QED 0.79
Compound (SMILES): Cc1ccc(-c2nc(C(C)(C)C)cs2)cc1S(=O)(=O)N1CCOCC1
InChIKey: RVRHTFXOZMGCTE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cloned CB1 receptor by scintillation spectrometry
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 380.54, ALogP 3.44, HBA 5, HBD 0, PSA 59.5, QED 0.82
Compound (SMILES): Cc1ccc(-c2nnn(CC(C)(C)C)n2)cc1S(=O)(=O)N1CCOCC1
InChIKey: RCYZPHZEUPMHMV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cloned CB1 receptor by scintillation spectrometry
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 379.49, ALogP 1.72, HBA 7, HBD 0, PSA 90.21, QED 0.8
Compound (SMILES): Cc1cn([C@@H]2CC(F)(F)[C@H](CO)O2)c(=O)nc1O
InChIKey: JQMYGAWECCNTIR-BQBZGAKWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.21, ALogP 0.17, HBA 6, HBD 2, PSA 84.58, QED 0.79
Compound (SMILES): O=c1nc(O)ccn1[C@@H]1CC(F)(F)[C@H](CO)O1
InChIKey: ILYJQDXYIVBGBE-FSPLSTOPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.19, ALogP -0.14, HBA 6, HBD 2, PSA 84.58, QED 0.76
Compound (SMILES): O=c1nc(O)ccn1[C@H]1CC(F)(F)[C@H](CO)O1
InChIKey: ILYJQDXYIVBGBE-CAHLUQPWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.19, ALogP -0.14, HBA 6, HBD 2, PSA 84.58, QED 0.76
Compound (SMILES): Nc1ccn([C@@H]2C=C(F)[C@H](CO)O2)c(=O)n1
InChIKey: MEVXHGRLPDLNHY-XPUUQOCRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 227.19, ALogP -0.43, HBA 6, HBD 2, PSA 90.37, QED 0.71
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
InChIKey: GBBJCSTXCAQSSJ-JVZYCSMKSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Compound was evaluated for Kinetic constant for viral thymidine kinase of Herpes simplex virus (HSV) -1
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 260.22, ALogP -1.57, HBA 6, HBD 3, PSA 104.55, QED 0.6
Compound (SMILES): Cc1ccc(-c2nnsc2SCC(=O)Nc2ccc(-c3ccc(CC(=O)O)cc3)cc2Cl)c(Cl)c1
InChIKey: UDTVMTVICUTHFZ-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 by scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 544.49, ALogP 6.85, HBA 6, HBD 2, PSA 92.18, QED 0.24
Compound (SMILES): Cc1ccc(-c2ncsc2SCC(=O)Nc2ccc(-c3ccc(CC(=O)O)cc3)cc2Cl)c(Cl)c1
InChIKey: YMQOWLPINZUWMF-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 by scintillation proximity assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 543.5, ALogP 7.45, HBA 5, HBD 2, PSA 79.29, QED 0.23
Compound (SMILES): Cc1ccc(-c2ncoc2SCC(=O)Nc2ccc(-c3ccc(CC(=O)O)cc3)cc2Cl)c(Cl)c1
InChIKey: HUEJXSWODVTQAZ-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 by scintillation proximity assay
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 527.43, ALogP 6.98, HBA 5, HBD 2, PSA 92.43, QED 0.24
Compound (SMILES): Cc1[nH]nc(OCC(=O)Nc2ccc(-c3ccc(CC(=O)O)cc3)cc2Cl)c1-c1ccc(C(C)(C)C)cc1Cl
InChIKey: CQFUGLCPSNTKAO-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 by scintillation proximity assay
Measurement: IC50 = 2089 nM (pChEMBL 5.679999828338623)
Descriptors: MW 566.49, ALogP 7.3, HBA 4, HBD 3, PSA 104.31, QED 0.21
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CN2CCC3(CCCN3)CC2)cc1
InChIKey: STMBXLNGRWZRFX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG-tagged human HDAC1 overexpressed in mammalian cells by plate reader method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 446.62, ALogP 4.97, HBA 5, HBD 3, PSA 70.39, QED 0.48
Compound (SMILES): Nc1ccc(-c2ccsc2)cc1NC(=O)c1ccc(CN2CCC3(CCCN3)CC2)cc1
InChIKey: VEXQHQFUNPNAIM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG-tagged human HDAC1 overexpressed in mammalian cells by plate reader method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 446.62, ALogP 4.97, HBA 5, HBD 3, PSA 70.39, QED 0.48
Compound (SMILES): Nc1ccc(-c2ccccc2F)cc1NC(=O)c1ccc(CN2CCC3(CCCN3)CC2)cc1
InChIKey: HSHBIVVLOXFRND-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG-tagged human HDAC1 overexpressed in mammalian cells by plate reader method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 458.58, ALogP 5.05, HBA 4, HBD 3, PSA 70.39, QED 0.47
Compound (SMILES): Nc1ccc(-c2cccc(F)c2)cc1NC(=O)c1ccc(CN2CCC3(CCCN3)CC2)cc1
InChIKey: SUAKAXXIPDSKLQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG-tagged human HDAC1 overexpressed in mammalian cells by plate reader method
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 458.58, ALogP 5.05, HBA 4, HBD 3, PSA 70.39, QED 0.47
Compound (SMILES): c1ccc2c(CCN3CCCC(c4ccnc(NC5CC5)n4)C3)csc2c1
InChIKey: ICBYGZMQUCNFEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor
Measurement: Ki = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 378.55, ALogP 4.69, HBA 5, HBD 1, PSA 41.05, QED 0.68
Compound (SMILES): c1ccc2c(c1)CC(CCN1CCCC(c3ccnc(NC4CC4)n3)C1)C2
InChIKey: OTGGRKWIRVAPBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor
Measurement: Ki = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 362.52, ALogP 4.04, HBA 4, HBD 1, PSA 41.05, QED 0.84
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)N1CCCC(c2ccnc(NC3CC3)n2)C1
InChIKey: TXUGDPXGLXURBO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor
Measurement: Ki = 40.2 nM (pChEMBL 7.400000095367432)
Descriptors: MW 375.52, ALogP 4.34, HBA 4, HBD 2, PSA 56.84, QED 0.67
Compound (SMILES): O=C(CN1CCCC(c2ccnc(NC3CC3)n2)C1)c1c[nH]c2ccccc12
InChIKey: WPAJLMPGPRIWDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor
Measurement: Ki = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 375.48, ALogP 3.59, HBA 5, HBD 2, PSA 73.91, QED 0.64
Compound (SMILES): c1cc(C2CCCN(CCc3cscn3)C2)nc(NC2CC2)n1
InChIKey: ZRHOSQWFAXTIKQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 329.47, ALogP 2.93, HBA 6, HBD 1, PSA 53.94, QED 0.88
Compound (SMILES): CC1(C)CCC(N2CCC3(CC2)C(=O)N(CCNC2CCCC2)CN3c2ccccc2)c2ccccc21
InChIKey: CVJNNFLIBIKNFR-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 500.73, ALogP 5.47, HBA 4, HBD 1, PSA 38.82, QED 0.57
Compound (SMILES): CC1(C)CCC(N2CCC3(CC2)C(=O)N(CCNC2CCCCC2)CN3c2ccccc2)c2ccccc21
InChIKey: HQPWIOOFNUOPRR-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 514.76, ALogP 5.86, HBA 4, HBD 1, PSA 38.82, QED 0.52
Compound (SMILES): CCCNCCN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4ccccc43)CC2)C1=O
InChIKey: UYKIELXFWCAQSU-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 474.69, ALogP 4.94, HBA 4, HBD 1, PSA 38.82, QED 0.58
Compound (SMILES): C=CCNCCN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4ccccc43)CC2)C1=O
InChIKey: NJGHPWBZRUJKIQ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 472.68, ALogP 4.72, HBA 4, HBD 1, PSA 38.82, QED 0.47
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1cccc(-c2ccccc2)c1
InChIKey: YIDXRJJVZRCQTD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminal FLAG-tagged HDAC1 expressed in baculovirus by fluorimetry
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 415.54, ALogP 5.85, HBA 3, HBD 3, PSA 84.22, QED 0.29
Compound (SMILES): NS(=O)(=O)NCCCCC(=O)Nc1cccc(-c2ccccc2)c1
InChIKey: UYZCEYVRVPQOOM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminal FLAG-tagged HDAC1 expressed in baculovirus by fluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.44, ALogP 2.26, HBA 3, HBD 3, PSA 101.29, QED 0.64
Compound (SMILES): NS(=O)(=O)NCCCCCC(=O)Nc1cccc(-c2ccccc2)c1
InChIKey: XZBFBJMQHOJIMB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminal FLAG-tagged HDAC1 expressed in baculovirus by fluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.47, ALogP 2.65, HBA 3, HBD 3, PSA 101.29, QED 0.6
Compound (SMILES): NS(=O)(=O)NCCCCCCC(=O)Nc1cccc(-c2ccccc2)c1
InChIKey: UXDJKUKDKAJKLY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminal FLAG-tagged HDAC1 expressed in baculovirus by fluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.49, ALogP 3.04, HBA 3, HBD 3, PSA 101.29, QED 0.56
Compound (SMILES): CNS(=O)(=O)NCCCCCC(=O)Nc1cccc(-c2ccccc2)c1
InChIKey: NLPWKJGIJIKXRH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminal FLAG-tagged HDAC1 expressed in baculovirus by fluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.49, ALogP 2.91, HBA 3, HBD 3, PSA 87.3, QED 0.56
Compound (SMILES): COc1ccc(-c2ccc(C(F)(F)F)cc2)c(C(=O)Nc2ccc3c(c2)CC(NCc2ccccn2)C3)c1
InChIKey: FZGJOQIUVBVNBJ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at mouse Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 517.55, ALogP 6.29, HBA 4, HBD 2, PSA 63.25, QED 0.3
Compound (SMILES): O=C(Nc1ccc2c(c1)CC(NCc1ccccn1)C2)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: FQVISFRAFHXJCA-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at mouse Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 487.53, ALogP 6.28, HBA 3, HBD 2, PSA 54.02, QED 0.34
Compound (SMILES): O=C(Nc1ccc2c(c1)CC(NCc1ccccn1)C2)c1ccccc1-c1ccc(Cl)cc1
InChIKey: BWKLXPHCBYUBIF-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at mouse Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 453.97, ALogP 5.91, HBA 3, HBD 2, PSA 54.02, QED 0.38
Compound (SMILES): O=C(Nc1ccc2c(c1)CC(NCc1ccccn1)C2)c1ccccc1-c1ccccc1
InChIKey: VHIQFTOKJVJIJC-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at human Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 419.53, ALogP 5.26, HBA 3, HBD 2, PSA 54.02, QED 0.45
Compound (SMILES): Cc1ccc(-c2nnn(CC3CCCCC3)n2)cc1S(=O)(=O)N1CCOCC1
InChIKey: LCMILIMARCFGTR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cloned CB1 receptor by scintillation spectrometry
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 405.52, ALogP 2.25, HBA 7, HBD 0, PSA 90.21, QED 0.76