lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(=O)c(C(=O)NC3CCCCC3)cn(CCc3ccccc3)c2n1
InChIKey: JTMKHGYYROKWLS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in DBA/J2 mouse spleen
Measurement: Ki = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 389.5, ALogP 4.01, HBA 4, HBD 1, PSA 63.99, QED 0.72
Compound (SMILES): O=C(NC1CCCCC1)c1cn(Cc2ccccc2)c2ccccc2c1=O
InChIKey: QKMDQJXWXBLVJW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in DBA/J2 mouse spleen
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 360.46, ALogP 4.11, HBA 3, HBD 1, PSA 51.1, QED 0.76
Compound (SMILES): COc1ccc(Cn2cc(C(=O)NC3CCCCC3)c(=O)c3ccc(C)nc32)cc1
InChIKey: UDZLKPPNOMAPRD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in DBA/J2 mouse spleen
Measurement: Ki = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 405.5, ALogP 3.82, HBA 5, HBD 1, PSA 73.22, QED 0.7
Compound (SMILES): CCCC[C@@H](C#N)n1cc([C@@](C)(NC(=O)c2ccccc2)C(C)C)nn1
InChIKey: YXMOQWJIHWOMKL-PXNSSMCTSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.47, ALogP 3.83, HBA 5, HBD 1, PSA 83.6, QED 0.78
Compound (SMILES): Cc1ccc2c(=O)c(C(=O)NC3CCC(C)CC3)cn(Cc3ccccc3F)c2n1
InChIKey: CSWGVXSESQPWML-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in DBA/J2 mouse spleen
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 407.49, ALogP 4.2, HBA 4, HBD 1, PSA 63.99, QED 0.7
Compound (SMILES): O=C(NC1CCCCC1)c1cn(Cc2ccc(F)cc2)c2ncccc2c1=O
InChIKey: DTANHKNKNMZFOK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in DBA/J2 mouse spleen
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 379.44, ALogP 3.65, HBA 4, HBD 1, PSA 63.99, QED 0.75
Compound (SMILES): O=C(NC1CCCCC1)c1cn(CCN2CCOCC2)c2cc(Cl)ccc2c1=O
InChIKey: MFKWLGOHFQBVAA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in DBA/J2 mouse spleen
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 417.94, ALogP 3.05, HBA 5, HBD 1, PSA 63.57, QED 0.81
Compound (SMILES): CCCC[C@@H](C#N)n1cc([C@@](C)(NC(=O)c2ccsc2)C(C)C)nn1
InChIKey: JGVQFQVAOSUKHO-YJBOKZPZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.5, ALogP 3.9, HBA 6, HBD 1, PSA 83.6, QED 0.77
Compound (SMILES): Cc1ccc2c(=O)c(C(=O)NC3CCCCCC3)cn(Cc3ccccc3)c2n1
InChIKey: FYDMSCKJDXXIOE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in DBA/J2 mouse spleen
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 389.5, ALogP 4.21, HBA 4, HBD 1, PSA 63.99, QED 0.68
Compound (SMILES): Cc1ccc2c(=O)c(C(=O)NC3CCCC3)cn(CCN3CCOCC3)c2n1
InChIKey: BNHUMMLUSHLSRT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP 55940 from human CB2 receptor in cell free system
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 384.48, ALogP 1.71, HBA 6, HBD 1, PSA 76.46, QED 0.85
Compound (SMILES): O=C(NC1CCCCC1)c1cn(Cc2ccccc2)c2ncccc2c1=O
InChIKey: QILANEORVPUSBI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in DBA/J2 mouse spleen
Measurement: Ki = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 361.45, ALogP 3.51, HBA 4, HBD 1, PSA 63.99, QED 0.77
Compound (SMILES): CC(C)c1cc(C(=O)Nc2ccccc2)c(O)c(O)c1O
InChIKey: HMVKMSUSFWLQLX-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to human Bcl2 by ELISA
Measurement: IC50 = 53100 nM (pChEMBL 4.28000020980835)
Descriptors: MW 287.32, ALogP 3.18, HBA 4, HBD 4, PSA 89.79, QED 0.65
Compound (SMILES): CCCC[C@@H](C#N)n1cc([C@@](C)(NC(=O)c2ccccc2)C2CCCCC2)nn1
InChIKey: NHQOHQQJEZGZHW-REWPJTCUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.54, ALogP 4.76, HBA 5, HBD 1, PSA 83.6, QED 0.7
Compound (SMILES): Cc1ccc2c(=O)c(C(=O)NC3CCCCCC3)cn(Cc3ccc(F)cc3)c2n1
InChIKey: VQCHDSLTNRITFJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in DBA/J2 mouse spleen
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 407.49, ALogP 4.34, HBA 4, HBD 1, PSA 63.99, QED 0.65
Compound (SMILES): O=C(NC1CCCCC1)c1cn(CCN2CCOCC2)c2ncccc2c1=O
InChIKey: MBWYPZWHIVSGJT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in DBA/J2 mouse spleen
Measurement: Ki = 67.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 384.48, ALogP 1.79, HBA 6, HBD 1, PSA 76.46, QED 0.85
Compound (SMILES): Cc1ccc2c(=O)c(C(=O)NC3CCCCC3)cn(Cc3ccccc3)c2n1
InChIKey: YMSSGAXHTVJMPD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in DBA/J2 mouse spleen
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 375.47, ALogP 3.82, HBA 4, HBD 1, PSA 63.99, QED 0.75
Compound (SMILES): O=C(Nc1ccccc1)c1cc(Cc2ccccc2)c(O)c(O)c1O
InChIKey: QFCGWKILQYTRID-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to human Bcl2 by ELISA
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 335.36, ALogP 3.65, HBA 4, HBD 4, PSA 89.79, QED 0.55
Compound (SMILES): CCCC[C@@H](C#N)n1cc([C@@](C)(NC(=O)c2ccsc2)C2CCCCC2)nn1
InChIKey: ORQKIPRFYXHIBY-RXVVDRJESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.56, ALogP 4.82, HBA 6, HBD 1, PSA 83.6, QED 0.69
Compound (SMILES): O=C1CC[C@@]2(NCCc3ccc(Cl)cc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: AXLHFOFZVNWFHI-HBMTYJCASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 1.53 nM (pChEMBL 8.8100004196167)
Descriptors: MW 479.02, ALogP 4.02, HBA 5, HBD 2, PSA 61.8, QED 0.66
Compound (SMILES): C#C[C@H]1CC[C@@H](C#N)N1C(=O)CN[C@H]1CC[C@H](Oc2ccc(C#N)cn2)CC1
InChIKey: CBFPTXDGNGGMLX-VJANTYMQSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.45, ALogP 1.75, HBA 6, HBD 1, PSA 102.04, QED 0.78
Compound (SMILES): CCc1c(C)nc2ccccc2c1Nc1ccc(N2CCN(C)CC2)cc1
InChIKey: YEGLCEJPSSYEQE-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]rauwolscine from human ADRA2B expressed in S115 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.51, ALogP 4.6, HBA 4, HBD 1, PSA 31.4, QED 0.74
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: LZSMGMMAKBCSRL-WDJVXPEUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Cl-DPDPE from human recombinant DOR expressed in CHO cells
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 519.04, ALogP 4.32, HBA 5, HBD 1, PSA 67.87, QED 0.58
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)CCCc5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: JBNVIAMDBGQFPU-CBZTZNMZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 7.51 nM (pChEMBL 8.119999885559082)
Descriptors: MW 535.08, ALogP 4.63, HBA 5, HBD 1, PSA 67.87, QED 0.53
Compound (SMILES): O=C1CC[C@@]2(NC/C=C/c3ccc(Cl)cc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: SUEUOYXWDYAPQY-STNYYUMZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human recombinant kappa opioid receptor expressed in C6 cells
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 491.03, ALogP 4.49, HBA 5, HBD 2, PSA 61.8, QED 0.62
Compound (SMILES): C#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC(C)(C)C
InChIKey: AYFKPVVQCFNFFY-QWRGUYRKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 233.31, ALogP 0.89, HBA 3, HBD 1, PSA 56.13, QED 0.72
Compound (SMILES): Cc1nc2ccccc2c(Nc2ccc(N3CCN(C)CC3)cc2)c1C(C)C
InChIKey: JLIOUCZCOQHOPO-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]rauwolscine from human ADRA2B expressed in S115 cells
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 374.53, ALogP 5.16, HBA 4, HBD 1, PSA 31.4, QED 0.68
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC/C=C/Cc5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: WNTWXBMTVNDDJZ-HFLONSNSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 519.09, ALogP 4.88, HBA 5, HBD 1, PSA 50.8, QED 0.5
Compound (SMILES): O=C1CC[C@@]2(NCCCc3ccc(Cl)cc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: ZHVLHUNBLJWDPM-ZLPBPMGLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 493.05, ALogP 4.41, HBA 5, HBD 2, PSA 61.8, QED 0.56
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: DSMNGWOUQMYTJH-MBPVOVBZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 355.43, ALogP 1.83, HBA 5, HBD 1, PSA 59, QED 0.9
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)CCc5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: UJSYTVDGBUQRBX-QVDUQQMDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 521.06, ALogP 4.24, HBA 5, HBD 1, PSA 67.87, QED 0.59
Compound (SMILES): C#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2
InChIKey: FLEJLFCEMOMGJU-JMHWRACVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.43, ALogP 1.18, HBA 4, HBD 2, PSA 76.36, QED 0.76
Compound (SMILES): O=C(C/C=C/c1ccc(Cl)cc1)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: RTHVXJQJBKWTIT-YIEUXPRJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 4.94 nM (pChEMBL 8.3100004196167)
Descriptors: MW 519.04, ALogP 4.41, HBA 5, HBD 2, PSA 78.87, QED 0.59
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NCC/C=C/c5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: IRQMOHIVUZCEOX-ANUZZMICSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 519.09, ALogP 5.18, HBA 5, HBD 1, PSA 50.8, QED 0.49
Compound (SMILES): C#C[C@H]1CC[C@@H](C#N)N1C(=O)[C@@H](N)C1CCCC1
InChIKey: WLGYZHSSENEZRE-AVGNSLFASA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: Ki = 17700 nM (pChEMBL 4.75)
Descriptors: MW 245.33, ALogP 1.02, HBA 3, HBD 1, PSA 70.12, QED 0.74
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC/C=C/c5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: GVBJTHQLULFNPT-QOHCPDRESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: Ki = 53.6 nM (pChEMBL 7.269999980926514)
Descriptors: MW 505.06, ALogP 4.79, HBA 5, HBD 1, PSA 50.8, QED 0.59
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NCCCc5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: HEUWZOULKACFBC-ZBBWKFRYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: Ki = 78.6 nM (pChEMBL 7.110000133514404)
Descriptors: MW 507.07, ALogP 4.71, HBA 5, HBD 1, PSA 50.8, QED 0.53
Compound (SMILES): O=C(CCCc1ccc(Cl)cc1)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: CPQPWWQOZGDNGK-QVDUQQMDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 2.95 nM (pChEMBL 8.529999732971191)
Descriptors: MW 521.06, ALogP 4.33, HBA 5, HBD 2, PSA 78.87, QED 0.57
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NCCCCc5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: OCYYYXWLRMUURD-GDZAYFCTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 521.1, ALogP 5.1, HBA 5, HBD 1, PSA 50.8, QED 0.47
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/Cc5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: MZQXVMRVTJDWCK-RVVCTDIQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 533.07, ALogP 4.4, HBA 5, HBD 1, PSA 67.87, QED 0.54
Compound (SMILES): C#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1(C)CCN(c2ccc(C#N)cn2)CC1
InChIKey: OZWDMNVFECDCCS-ROUUACIJSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.46, ALogP 1.42, HBA 6, HBD 1, PSA 96.05, QED 0.8
Compound (SMILES): O=C1CC[C@@]2(NC/C=C/Cc3ccc(Cl)cc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: RTIXOOXRVMHTBL-CHXIJPCNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 3.72 nM (pChEMBL 8.430000305175781)
Descriptors: MW 505.06, ALogP 4.58, HBA 5, HBD 2, PSA 61.8, QED 0.54
Compound (SMILES): C#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1(C)CCN(c2ccc(C(=O)O)cn2)CC1
InChIKey: FRCBKXRKIDHEMG-IRXDYDNUSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.46, ALogP 1.24, HBA 6, HBD 2, PSA 109.56, QED 0.72
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)Cc5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: FFDBZKOGLUZBID-FQYQUSJJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 2.59 nM (pChEMBL 8.59000015258789)
Descriptors: MW 507.03, ALogP 3.85, HBA 5, HBD 1, PSA 67.87, QED 0.64
Compound (SMILES): O=C1CC[C@@]2(NCC/C=C/c3ccc(Cl)cc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: LHHZTZQOZGGGTA-WZYLLMEMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 3.69 nM (pChEMBL 8.430000305175781)
Descriptors: MW 505.06, ALogP 4.88, HBA 5, HBD 2, PSA 61.8, QED 0.53
Compound (SMILES): CCN1CCN(c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)CC1
InChIKey: CUVBGWMAORETGV-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]rauwolscine from human ADRA2A expressed in S115 cells
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 382.51, ALogP 5.27, HBA 4, HBD 1, PSA 31.4, QED 0.49
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)C/C=C/c5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: XDXBTYKYLDMHQZ-HVNGRDOMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 533.07, ALogP 4.71, HBA 5, HBD 1, PSA 67.87, QED 0.56
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NCCc5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: OOKLDXGRMJGSQV-ZLPBPMGLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 493.05, ALogP 4.32, HBA 5, HBD 1, PSA 50.8, QED 0.62
Compound (SMILES): C#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1CCCC1
InChIKey: PAOXGRAINLIPSS-STQMWFEESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 245.33, ALogP 1.03, HBA 3, HBD 1, PSA 56.13, QED 0.76
Compound (SMILES): C#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1(C)CCN(c2cc(C(=O)O)ccn2)CC1
InChIKey: FIMRNLAKAARHPD-IRXDYDNUSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.46, ALogP 1.24, HBA 6, HBD 2, PSA 109.56, QED 0.72
Compound (SMILES): CN1CCN(c2ccc(Nc3ccnc4ccccc34)cc2)CC1
InChIKey: RXXDJBWYJTWSKV-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]rauwolscine from human ADRA2B expressed in S115 cells
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 318.42, ALogP 3.73, HBA 4, HBD 1, PSA 31.4, QED 0.8
Compound (SMILES): O=C1CC[C@@]2(NCCCCc3ccc(Cl)cc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: FHAIOTGQHWJDDS-ZBBWKFRYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 5.27 nM (pChEMBL 8.279999732971191)
Descriptors: MW 507.07, ALogP 4.8, HBA 5, HBD 2, PSA 61.8, QED 0.5
Compound (SMILES): CC1(NCC(=O)N2CCC[C@H]2C#N)CCN(c2cc(C(=O)O)ccn2)CC1
InChIKey: IOAAMFBNDAGZGU-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 371.44, ALogP 1.24, HBA 6, HBD 2, PSA 109.56, QED 0.8
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: RAURUSFBVQLAPW-DNIKMYEQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: In vitro binding affinity against Opioid receptor delta 1 (DPDPE) in rat brain homogenates.
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 505.01, ALogP 4.02, HBA 5, HBD 2, PSA 78.87, QED 0.6
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: JYDLEFHSJSZEPC-CSZVXOJQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 493, ALogP 3.55, HBA 5, HBD 2, PSA 78.87, QED 0.67
Compound (SMILES): CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C
InChIKey: LHHCSNFAOIFYRV-DOVBMPENSA-N
Target: Chymotrypsin-like elastase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNI1
Assay: Inhibition of human Pancreatic elastase 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.69, ALogP 1.71, HBA 5, HBD 4, PSA 150.7, QED 0.36
Compound (SMILES): Cc1nc2ccccc2c(Nc2ccc(N3CCN(C)CC3)cc2)c1C
InChIKey: YAPCYKZPQAMZQI-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]rauwolscine from human ADRA2B expressed in S115 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 346.48, ALogP 4.35, HBA 4, HBD 1, PSA 31.4, QED 0.76
Compound (SMILES): O=C(CCc1ccc(Cl)cc1)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: WYSHZXGBFZDQRH-FQYQUSJJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 507.03, ALogP 3.94, HBA 5, HBD 2, PSA 78.87, QED 0.62
Compound (SMILES): N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2
InChIKey: QGJUIPDUBHWZPV-SGTAVMJGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Binding affinity to human recombinant DPP4 (39 to 766 residues) by surface plasmon resonance analysis
Measurement: Kd = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 315.42, ALogP 1.16, HBA 4, HBD 2, PSA 90.35, QED 0.8
Compound (SMILES): CCCc1c(OCCCn2ccc3cc(OCC(=O)O)ccc32)ccc2cc(C(=O)c3ccccc3)ccc12
InChIKey: CIJITCGUOBZSCP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPAR gamma in Huh7 cells by transactivation assay
Measurement: EC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 521.61, ALogP 6.91, HBA 5, HBD 1, PSA 77.76, QED 0.14
Compound (SMILES): CC(=O)N[C@H]1CCC(=O)NCCC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)N(CCCCN=C(N)N)C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: AULGFKPDQPFEDA-SCVWNAOWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-alphaMSH from human MC3 receptor expressed in HEK293 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 918.07, ALogP 0.46, HBA 9, HBD 10, PSA 317.77, QED 0.04
Compound (SMILES): CCOC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)N2C
InChIKey: WFAGOELXJWLULR-QZNJRLLKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at DAT in Sprague-Dawley rat brain
Measurement: IC50 = 1.52 nM (pChEMBL 8.819999694824219)
Descriptors: MW 448.39, ALogP 5.51, HBA 4, HBD 0, PSA 38.77, QED 0.55
Compound (SMILES): CN1C2CCC1[C@@H](COC(=O)CCCc1ccc(N)cc1)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: LLBTYEJNVGFICG-CUCXNEOWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain
Measurement: Ki = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 534.65, ALogP 6.07, HBA 5, HBD 1, PSA 64.79, QED 0.25
Compound (SMILES): O=C(c1ccc(Cl)c(NS(=O)(=O)c2cccc3nsnc23)c1)N1CCCCC1
InChIKey: CCDTWPNSOQZORV-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 436.95, ALogP 3.77, HBA 6, HBD 1, PSA 92.26, QED 0.67
Compound (SMILES): O=C(c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nonc12)N1CCCCC1
InChIKey: ZGDVLPCBXFJDGD-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 420.88, ALogP 3.3, HBA 6, HBD 1, PSA 105.4, QED 0.69
Compound (SMILES): O=C(c1ccc(Br)cc1NS(=O)(=O)c1ccc2nsnc2c1)N1CCCCC1
InChIKey: NXOJBHPTOAAHMH-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 481.4, ALogP 3.88, HBA 6, HBD 1, PSA 92.26, QED 0.61
Compound (SMILES): COc1ccc(C(=O)N2CCCCC2)c(NS(=O)(=O)c2cccc3nsnc23)c1
InChIKey: ZEXONYFHMYWCFA-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 432.53, ALogP 3.13, HBA 7, HBD 1, PSA 101.49, QED 0.66
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCCC2)c(NS(=O)(=O)c2cccc3nsnc23)c1)c1ccccc1
InChIKey: JFNYKMCSJURZAO-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 521.62, ALogP 4.37, HBA 7, HBD 2, PSA 121.36, QED 0.39
Compound (SMILES): Cc1cnc2ccccc2c1Nc1ccc(N2CCN(C)C(C)C2)cc1
InChIKey: TVLLCWBBMXDYLI-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]rauwolscine from human ADRA2B expressed in S115 cells
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 346.48, ALogP 4.43, HBA 4, HBD 1, PSA 31.4, QED 0.76
Compound (SMILES): Cc1ccc2c(Nc3ccc(N4CCN(C)C(C)C4)cc3)c(C)c(C)nc2c1C
InChIKey: OFZVRVWUVPCFQQ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]rauwolscine from human ADRA2B expressed in S115 cells
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 388.56, ALogP 5.35, HBA 4, HBD 1, PSA 31.4, QED 0.66
Compound (SMILES): Cc1nc2c(C)ccc(C)c2c(Nc2ccc(N3CCN(C)C(C)C3)cc2)c1C
InChIKey: KTKKHYOEEDBCLW-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]rauwolscine from human ADRA2B expressed in S115 cells
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 388.56, ALogP 5.35, HBA 4, HBD 1, PSA 31.4, QED 0.66
Compound (SMILES): Cc1nc2ccccc2c(Nc2ccc(N3CCN(C)C(C)C3)cc2)c1C(C)O
InChIKey: VIFJNFUXJIBEDW-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]rauwolscine from human ADRA2B expressed in S115 cells
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 390.53, ALogP 4.48, HBA 5, HBD 2, PSA 51.63, QED 0.69
Compound (SMILES): Cc1c(CO)nc2ccccc2c1Nc1ccc(N2CCN(C)[C@H](C)C2)cc1
InChIKey: CWSVSBNTQJZFGE-MRXNPFEDSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]rauwolscine from human ADRA2B expressed in S115 cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 376.5, ALogP 3.92, HBA 5, HBD 2, PSA 51.63, QED 0.72
Compound (SMILES): CCOC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2
InChIKey: AKVQJIISOMHZTO-NSKBAKJYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain
Measurement: Ki = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 401.45, ALogP 4.14, HBA 4, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(-c3ccc([N+](=O)[O-])cc3)cc1)N2C
InChIKey: KLDDEIDULFIHBU-KOQKOIQBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citaloporam from SERT in rat brain
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 380.44, ALogP 4, HBA 5, HBD 0, PSA 72.68, QED 0.46
Compound (SMILES): O=C(c1ccc(OC2CCCC2)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1
InChIKey: LMKAQELKEGHVHI-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 486.62, ALogP 4.44, HBA 7, HBD 1, PSA 101.49, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc(C(=O)N2CCCCC2)c(NS(=O)(=O)c2cccc3nsnc23)c1
InChIKey: PJTLUTSPJDXMLE-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 459.55, ALogP 3.08, HBA 7, HBD 2, PSA 121.36, QED 0.6
Compound (SMILES): O=C(c1ccc(Br)cc1NS(=O)(=O)c1cccc2cnccc12)N1CCCCC1
InChIKey: FJGHNQFTCBCZGU-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 474.38, ALogP 4.42, HBA 4, HBD 1, PSA 79.37, QED 0.61
Compound (SMILES): Nc1ccc(C(=O)N2CCCCC2)c(NS(=O)(=O)c2cccc3nsnc23)c1
InChIKey: CYACBCZJTPRKRD-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 417.52, ALogP 2.7, HBA 7, HBD 2, PSA 118.28, QED 0.63
Compound (SMILES): Cc1nc2ccccc2c(Nc2ccc(N3CCN(C)CC3)cc2)c1-c1ccccc1
InChIKey: YRMKSXYNMSJIBT-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]rauwolscine from human ADRA2B expressed in S115 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 408.55, ALogP 5.71, HBA 4, HBD 1, PSA 31.4, QED 0.47
Compound (SMILES): Cc1ccc2c(Nc3ccc(N4CCN(C)[C@H](C)C4)cc3)c(C)c(C)nc2c1C
InChIKey: OFZVRVWUVPCFQQ-QGZVFWFLSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]rauwolscine from human ADRA2B expressed in S115 cells
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 388.56, ALogP 5.35, HBA 4, HBD 1, PSA 31.4, QED 0.66
Compound (SMILES): Cc1nc2cccc(Cl)c2c(Nc2ccc(N3CCN(C)C(C)C3)cc2)c1C
InChIKey: DZQRMYQZZBIVHO-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]rauwolscine from human ADRA2B expressed in S115 cells
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 394.95, ALogP 5.39, HBA 4, HBD 1, PSA 31.4, QED 0.64
Compound (SMILES): CN1CCN(c2ccc(Nc3c(CO)cnc4ccccc34)cc2)CC1(C)C
InChIKey: SASCGBIFSTWAKB-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]rauwolscine from human ADRA2B expressed in S115 cells
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 376.5, ALogP 4, HBA 5, HBD 2, PSA 51.63, QED 0.72
Compound (SMILES): CCCc1c(OCCCn2ccc3ccc(OCC(=O)O)cc32)ccc2cc(C(=O)c3ccccc3)ccc12
InChIKey: LMQQXPXUKQKPET-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activity at human PPAR delta in Huh7 cells by transactivation assay
Measurement: EC50 = 6980 nM (pChEMBL 5.159999847412109)
Descriptors: MW 521.61, ALogP 6.91, HBA 5, HBD 1, PSA 77.76, QED 0.14
Compound (SMILES): N[C@H](C(=O)O)[C@@H]1CC[C@H]1C(=O)O
InChIKey: SRAFHGOPGVYULO-WDCZJNDASA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibition of human EAAT2 expressed in HEK293 cells by FLIPR membrane potential assay
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 173.17, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): C=CCN1C2CCC1[C@@H](C(=O)OCC)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: HPSSRTPUHUQSTC-STTLMXHVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain
Measurement: Ki = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 441.52, ALogP 5.04, HBA 4, HBD 0, PSA 38.77, QED 0.42
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(-c3ccc(N)cc3)cc1)N2C
InChIKey: KMRUPVHLDNPTES-KOQKOIQBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citaloporam from SERT in rat brain
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 350.46, ALogP 3.68, HBA 4, HBD 1, PSA 55.56, QED 0.68
Compound (SMILES): O=C(c1ccc(Cl)cc1NS(=O)(=O)c1cccc2cccnc12)N1CCCCC1
InChIKey: MEKSABPXMOCHHP-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 429.93, ALogP 4.32, HBA 4, HBD 1, PSA 79.37, QED 0.67
Compound (SMILES): Cc1ccc2c(Nc3ccc(N4CCN(C)[C@@H](C)C4)cc3)c(C)c(C)nc2c1C
InChIKey: OFZVRVWUVPCFQQ-KRWDZBQOSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]rauwolscine from human ADRA2B expressed in S115 cells
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 388.56, ALogP 5.35, HBA 4, HBD 1, PSA 31.4, QED 0.66
Compound (SMILES): Cc1nc2ccc(F)cc2c(Nc2ccc(N3CCN(C)C(C)C3)cc2)c1C
InChIKey: OGGREUDUNWRXNK-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]rauwolscine from human ADRA2B expressed in S115 cells
Measurement: Ki = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 378.5, ALogP 4.87, HBA 4, HBD 1, PSA 31.4, QED 0.7
Compound (SMILES): C[C@@H]1CN(c2ccc(Nc3c(CO)cnc4ccccc34)cc2)CCN1C
InChIKey: FYGUXILZNQKUCD-MRXNPFEDSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]rauwolscine from human ADRA2B expressed in S115 cells
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 362.48, ALogP 3.61, HBA 5, HBD 2, PSA 51.63, QED 0.74
Compound (SMILES): CCCCN1C2CCC1[C@@H](C(=O)OCC)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: BBKLIXXXQRYDQK-ZOOXZOTBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 457.56, ALogP 5.66, HBA 4, HBD 0, PSA 38.77, QED 0.46
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(-c3ccc(N)c(I)c3)cc1)N2C
InChIKey: MFUUWFHGRHGRRX-YPTYLKSTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citaloporam from SERT in rat brain
Measurement: Ki = 8.82 nM (pChEMBL 8.050000190734863)
Descriptors: MW 476.36, ALogP 4.28, HBA 4, HBD 1, PSA 55.56, QED 0.41
Compound (SMILES): CN(C)c1ccc(C(=O)N2CCCCC2)c(NS(=O)(=O)c2cccc3nsnc23)c1
InChIKey: SKACFKKWYUWVOW-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 445.57, ALogP 3.18, HBA 7, HBD 1, PSA 95.5, QED 0.65
Compound (SMILES): Cc1nc2ccccc2c(Nc2ccc(N3CCN(C)CC3)cc2)c1Cc1ccccc1
InChIKey: CNOXIXMPZLKURQ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]rauwolscine from human ADRA2B expressed in S115 cells
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 422.58, ALogP 5.63, HBA 4, HBD 1, PSA 31.4, QED 0.45
Compound (SMILES): N[C@H](C(=O)O)[C@@H]1CC[C@@H]1C(=O)O
InChIKey: SRAFHGOPGVYULO-WISUUJSJSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibition of human EAAT2 expressed in HEK293 cells by FLIPR membrane potential assay
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 173.17, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): N=C(N)NC(=O)Cn1c(-c2ccccc2)ccc1-c1ccccc1
InChIKey: WVLDNAVUCUAGDP-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 by FRET based peptide cleavage assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 318.38, ALogP 2.83, HBA 3, HBD 3, PSA 83.9, QED 0.51
Compound (SMILES): O=C(c1ccc(Br)cc1NS(=O)(=O)c1cccc2ncccc12)N1CCCCC1
InChIKey: KUMMDLYQUDTJKK-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 474.38, ALogP 4.42, HBA 4, HBD 1, PSA 79.37, QED 0.61
Compound (SMILES): O=C(c1ccc(-n2cccc2)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1
InChIKey: UASDGIIVOAOAHX-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 467.58, ALogP 3.91, HBA 7, HBD 1, PSA 97.19, QED 0.48
Compound (SMILES): Cc1cc(Nc2ccc(N3CCN(C)CC3)cc2)c2ccccc2n1
InChIKey: MKIZKMFJTXEUHC-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]rauwolscine from human ADRA2B expressed in S115 cells
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 332.45, ALogP 4.04, HBA 4, HBD 1, PSA 31.4, QED 0.78
Compound (SMILES): Cc1ccc2c(Nc3ccc(N4CCN(C)C(C)C4)cc3)c(C)c(C)nc2c1
InChIKey: LKVQAMHRWJYSED-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]rauwolscine from human ADRA2B expressed in S115 cells
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 374.53, ALogP 5.04, HBA 4, HBD 1, PSA 31.4, QED 0.7
Compound (SMILES): Cc1nc2c(C)cccc2c(Nc2ccc(N3CCCN(C)C3)cc2)c1C
InChIKey: KUMLVCNUFRRWHR-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]rauwolscine from human ADRA2A expressed in S115 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.51, ALogP 5, HBA 4, HBD 1, PSA 31.4, QED 0.71
Compound (SMILES): C[C@@H]1CN(c2ccc(Nc3c(CO)cnc4ccccc34)cc2)CCN1
InChIKey: MDMIXTNJRVJFQM-OAHLLOKOSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]rauwolscine from human ADRA2B expressed in S115 cells
Measurement: Ki = 17600 nM (pChEMBL 4.75)
Descriptors: MW 348.45, ALogP 3.27, HBA 5, HBD 3, PSA 60.42, QED 0.68
Compound (SMILES): CCCc1c(OCCCn2ccc3c(OC(C)(C)C(=O)O)cccc32)ccc2cc(C(=O)c3ccccc3)ccc12
InChIKey: PTLLEIWUBIYUFA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activity at human PPAR delta in Huh7 cells by transactivation assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 549.67, ALogP 7.69, HBA 5, HBD 1, PSA 77.76, QED 0.13
Compound (SMILES): Nc1cccc2cnccc12
InChIKey: DTVYNUOOZIKEEX-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 144.18, ALogP 1.82, HBA 2, HBD 1, PSA 38.91, QED 0.57
Compound (SMILES): Cn1c(=O)ccc2ccccc21
InChIKey: QYEMNJMSULGQRD-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of human PCAF expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 159.19, ALogP 1.54, HBA 2, HBD 0, PSA 22, QED 0.57
Compound (SMILES): O=C(c1cc(Cl)ccc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1
InChIKey: IGEXLXUBRNEZLP-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 436.95, ALogP 3.77, HBA 6, HBD 1, PSA 92.26, QED 0.67
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(-c3ccc(N=[N+]=[N-])c(I)c3)cc1)N2C
InChIKey: HHPPMJILBGAWHP-YPTYLKSTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat striatal membrane
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 502.36, ALogP 5.64, HBA 4, HBD 0, PSA 78.3, QED 0.18
Compound (SMILES): O=C(c1ccc(Br)nc1NS(=O)(=O)c1cccc2nccnc12)N1CCCCC1
InChIKey: SZZYMPZMDRABSX-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 476.36, ALogP 3.21, HBA 6, HBD 1, PSA 105.15, QED 0.58
Compound (SMILES): Cc1ccc2c(Nc3ccc(N4CCN(C)[C@H](C)C4)cc3)c(C)c(C)nc2c1
InChIKey: LKVQAMHRWJYSED-QGZVFWFLSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]rauwolscine from human ADRA2B expressed in S115 cells
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 374.53, ALogP 5.04, HBA 4, HBD 1, PSA 31.4, QED 0.7
Compound (SMILES): CCc1c(C)nc2c(C)cccc2c1Nc1ccc(NCCN(CC)CC)cc1
InChIKey: VWHNYSUZLOHFTG-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]rauwolscine from human ADRA2B expressed in S115 cells
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 390.58, ALogP 5.91, HBA 4, HBD 2, PSA 40.19, QED 0.48
Compound (SMILES): CN1CCN(c2ccc(Nc3c(CO)cnc4cc(Cl)ccc34)cc2)CC1(C)C
InChIKey: LCLUBKMUZSVUCV-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]rauwolscine from human ADRA2B expressed in S115 cells
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 410.95, ALogP 4.65, HBA 5, HBD 2, PSA 51.63, QED 0.65
Compound (SMILES): O=C(c1ccccc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1
InChIKey: RMOYANUIMZXXJY-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 402.5, ALogP 3.12, HBA 6, HBD 1, PSA 92.26, QED 0.72
Compound (SMILES): O=C(c1ccc(CS)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1
InChIKey: WMPJNMKPWHRKLQ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 448.6, ALogP 3.55, HBA 7, HBD 2, PSA 92.26, QED 0.58
Compound (SMILES): Cc1cncc(C)c1Nc1ccc(N2CCN(C)CC2)cc1
InChIKey: BDODJZYHQXXMMX-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]rauwolscine from human ADRA2A expressed in S115 cells
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 296.42, ALogP 3.19, HBA 4, HBD 1, PSA 31.4, QED 0.94
Compound (SMILES): O=C(c1ccc(Br)cc1NS(=O)(=O)c1cccc2ccccc12)N1CCCCC1
InChIKey: QCOBZGUHJVJRTI-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 473.39, ALogP 5.03, HBA 3, HBD 1, PSA 66.48, QED 0.58
Compound (SMILES): CCc1ccc(C(=O)N2CCCCC2)c(NS(=O)(=O)c2cccc3nsnc23)c1
InChIKey: MXWQMHKOKZDLSJ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 430.56, ALogP 3.68, HBA 6, HBD 1, PSA 92.26, QED 0.67
Compound (SMILES): CCc1c(C)nc2c(c1Nc1ccc(N3CCN(C)C(C)C3)cc1)CCCC2
InChIKey: AWRXNUNJSQSZSP-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]rauwolscine from human ADRA2B expressed in S115 cells
Measurement: Ki = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 378.56, ALogP 4.72, HBA 4, HBD 1, PSA 31.4, QED 0.83
Compound (SMILES): Cc1ccc2c(Nc3ccc(N4CCN(C)[C@@H](C)C4)cc3)c(C)c(C)nc2c1
InChIKey: LKVQAMHRWJYSED-KRWDZBQOSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]rauwolscine from human ADRA2B expressed in S115 cells
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 374.53, ALogP 5.04, HBA 4, HBD 1, PSA 31.4, QED 0.7
Compound (SMILES): Cc1nc2ccccc2c(Nc2ccc(NCCN3CCCC3)cc2)c1C
InChIKey: QBONYGHVEVRMDD-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]rauwolscine from human ADRA2B expressed in S115 cells
Measurement: Ki = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 360.51, ALogP 5.1, HBA 4, HBD 2, PSA 40.19, QED 0.64
Compound (SMILES): CC1CN(c2ccc(Nc3c(CO)cnc4ccc(F)cc34)cc2)CCN1C
InChIKey: RLNXYUWOYNTOTQ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]rauwolscine from human ADRA2B expressed in S115 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 380.47, ALogP 3.75, HBA 5, HBD 2, PSA 51.63, QED 0.72
Compound (SMILES): CCCc1c(OCCCn2ccc3cc(OC(C)(C)C(=O)O)ccc32)ccc2cc(C(=O)c3ccccc3)ccc12
InChIKey: ULGQLBCXKKYQAT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activity at human PPAR delta in Huh7 cells by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 549.67, ALogP 7.69, HBA 5, HBD 1, PSA 77.76, QED 0.13
Compound (SMILES): COc1cccc2c(O)c(C(=O)O)cnc12
InChIKey: CDGYPATWKVOBIY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 219.2, ALogP 1.65, HBA 4, HBD 2, PSA 79.65, QED 0.8
Compound (SMILES): CN1C2CCC1[C@@H](CO)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: DHPAYGMVHAIWBY-KOQKOIQBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 373.44, ALogP 3.91, HBA 3, HBD 1, PSA 32.7, QED 0.86
Compound (SMILES): Cc1ccc2nsnc2c1S(=O)(=O)Nc1cc(Br)ccc1C(=O)N1CCCCC1
InChIKey: IVAUMHLRGMMDAK-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 495.42, ALogP 4.19, HBA 6, HBD 1, PSA 92.26, QED 0.59