lovingscience/chembl-v37-raw-activities huggingface dataset:
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: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig brain homogenate
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 505.06, ALogP 4.79, HBA 5, HBD 1, PSA 50.8, QED 0.59
Compound (SMILES): C[C@@H]1CC[C@@H](C#N)N1C(=O)[C@@H](N)C1CCCC1
InChIKey: MRERLGSGIBCVRW-USWWRNFRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in Caco-2 cells
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 235.33, ALogP 1.41, HBA 3, HBD 1, PSA 70.12, QED 0.79
Compound (SMILES): CCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(N)=O
InChIKey: SRLXXGVPQVHYOH-VNXZANIESA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity at HCV NS3 protease
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 506.64, ALogP 1.89, HBA 6, HBD 3, PSA 147.9, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCCC1)C(=O)C(N)=O)C2(C)C)C1CCCCC1
InChIKey: ORFFWAWVEJAVBU-KLYMBLKMSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity at HCV NS3 protease
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 560.74, ALogP 3.06, HBA 6, HBD 3, PSA 147.9, QED 0.37
Compound (SMILES): CC(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: GBEBMXGNSZYQLY-DOVBMPENSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity at HCV NS3 protease
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 505.66, ALogP 1.32, HBA 5, HBD 4, PSA 150.7, QED 0.35
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: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig brain homogenate
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 1.34 nM (pChEMBL 8.869999885559082)
Descriptors: MW 521.06, ALogP 4.33, HBA 5, HBD 2, PSA 78.87, QED 0.57
Compound (SMILES): C=C[C@H]1CC[C@@H](C#N)N1C(=O)[C@@H](N)C1CCCC1
InChIKey: SOGGVAAJATVSRA-AVGNSLFASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in Caco-2 cells
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 247.34, ALogP 1.57, HBA 3, HBD 1, PSA 70.12, QED 0.77
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC(=O)NCc1ccccc1
InChIKey: FQWQFMJDELOUET-JFLFQVESSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity at HCV NS3 protease
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 667.85, ALogP 3.23, HBA 7, HBD 4, PSA 163.01, QED 0.23
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC(=O)NCc1cccs1
InChIKey: XHJKCFKNHZQLKU-BOWAHEBCSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity at HCV NS3 protease
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 673.88, ALogP 3.29, HBA 8, HBD 4, PSA 163.01, QED 0.23
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC(=O)N[C@H](C)c1ccccc1
InChIKey: OLFGJSPMJIHIKO-AXRYZZGHSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity at HCV NS3 protease
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 681.88, ALogP 3.79, HBA 7, HBD 4, PSA 163.01, QED 0.23
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC(=O)NCC1CC1
InChIKey: CSWRLLXOWGMURC-GZBLRZHSSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity at HCV NS3 protease
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 631.81, ALogP 2.44, HBA 7, HBD 4, PSA 163.01, QED 0.23
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC(=O)N[C@H](C)C1CCCCC1
InChIKey: VAMRYVROXVDOBE-AXRYZZGHSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity at HCV NS3 protease
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 687.92, ALogP 4, HBA 7, HBD 4, PSA 163.01, QED 0.21
Compound (SMILES): C=CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(N)=O
InChIKey: TZJYMYQYPFRQAY-LIELFMAKSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity at HCV NS3 protease
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 532.68, ALogP 2.45, HBA 6, HBD 3, PSA 147.9, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C1CCCC1
InChIKey: ZNTVNFNNIAMMQO-CRJJDSQLSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity at HCV NS3 protease
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 518.66, ALogP 1.89, HBA 6, HBD 3, PSA 147.9, QED 0.4
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)C1CCCCC1
InChIKey: GOJLWYJGIGTXFP-USSJPZKSSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity at HCV NS3 protease
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 545.73, ALogP 2.25, HBA 5, HBD 4, PSA 150.7, QED 0.33
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 2.23 nM (pChEMBL 8.649999618530273)
Descriptors: MW 521.1, ALogP 5.1, HBA 5, HBD 1, PSA 50.8, QED 0.47
Compound (SMILES): CC#C[C@H]1CC[C@@H](C#N)N1C(=O)[C@@H](N)C1CCCC1
InChIKey: UXJJEQMBADTCCT-IHRRRGAJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in Caco-2 cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 259.35, ALogP 1.41, HBA 3, HBD 1, PSA 70.12, QED 0.76
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC(=O)N[C@@H](C)C1CCCCC1
InChIKey: VAMRYVROXVDOBE-YIJYLAEXSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity at HCV NS3 protease
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 687.92, ALogP 4, HBA 7, HBD 4, PSA 163.01, QED 0.21
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC(=O)OC(C)(C)c1ccccc1
InChIKey: LVYYVTSPFCAYQP-FCLUCAGESA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity at HCV NS3 protease
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 696.89, ALogP 4.39, HBA 8, HBD 3, PSA 160.21, QED 0.2
Compound (SMILES): CC(C)(C)OC(=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)C1Cc2ccccc2C1
InChIKey: MXCUGCXBYZLOQM-CASZSKKGSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity at HCV NS3 protease
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 580.73, ALogP 2.51, HBA 6, HBD 3, PSA 147.9, QED 0.38
Compound (SMILES): C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C
InChIKey: MHRVJUPYDCZFDX-KLYMBLKMSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity at HCV NS3 protease
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 560.74, ALogP 3.1, HBA 6, HBD 3, PSA 133.91, QED 0.26
Compound (SMILES): C[C@@H](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)C(C)(C)C
InChIKey: PHOYHEJCIQOPQC-ZQQAWFQBSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity at HCV NS3 protease
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 547.74, ALogP 2.35, HBA 5, HBD 4, PSA 150.7, QED 0.33
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 8.07 nM (pChEMBL 8.09000015258789)
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)[C@@H](N)C1CCCCC1
InChIKey: FRGISDJQXAKTDV-IHRRRGAJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in Caco-2 cells
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 259.35, ALogP 1.41, HBA 3, HBD 1, PSA 70.12, QED 0.76
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in Caco-2 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 376.46, ALogP 1.42, HBA 6, HBD 1, PSA 96.05, QED 0.8
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCCCC1)C(=O)C(N)=O)C2(C)C)C1CCCCC1
InChIKey: DSSRDKSTBVHGIK-ONZABHSXSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity at HCV NS3 protease
Measurement: Ki > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 574.76, ALogP 3.45, HBA 6, HBD 3, PSA 147.9, QED 0.36
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 1.89 nM (pChEMBL 8.720000267028809)
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)[C@@H](N)C1CCCCC1
InChIKey: FRGISDJQXAKTDV-RDBSUJKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in Caco-2 cells
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.35, ALogP 1.41, HBA 3, HBD 1, PSA 70.12, QED 0.76
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
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): C=C(C)CC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(N)=O
InChIKey: XXOFOJVQKIKBIG-LIELFMAKSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity at HCV NS3 protease
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 532.68, ALogP 2.45, HBA 6, HBD 3, PSA 147.9, QED 0.31
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C1Cc2ccccc2C1
InChIKey: IYLFCYFVRLIDTA-ONZABHSXSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity at HCV NS3 protease
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 566.7, ALogP 2.12, HBA 6, HBD 3, PSA 147.9, QED 0.39
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 2.64 nM (pChEMBL 8.579999923706055)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 505.06, ALogP 4.88, HBA 5, HBD 2, PSA 61.8, QED 0.53
Compound (SMILES): CCC(C)[C@H](N)C(=O)N1[C@H](C#N)CC[C@H]1c1ccccc1
InChIKey: PJINJOFRZXQDGL-QJIWQAPWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in Caco-2 cells
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 285.39, ALogP 2.62, HBA 3, HBD 1, PSA 70.12, QED 0.92
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NC
InChIKey: MFSFIXJTSVEHJF-LIELFMAKSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity at HCV NS3 protease
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 534.7, ALogP 2.54, HBA 6, HBD 3, PSA 133.91, QED 0.39
Compound (SMILES): CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C
InChIKey: OKVITQHRBJKNTP-TZPCIBBBSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity at HCV NS3 protease
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 505.66, ALogP 1.32, HBA 5, HBD 4, PSA 150.7, QED 0.37
Compound (SMILES): CCN1CCN(c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)CC1
InChIKey: CUVBGWMAORETGV-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE3) strain using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 8.19 nM (pChEMBL 8.09000015258789)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 1.33 nM (pChEMBL 8.880000114440918)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in Caco-2 cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
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): CC(C)(C)[C@H](NC(=O)OC1CC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C
InChIKey: BUKGMBSBQLONCZ-TZPCIBBBSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity at HCV NS3 protease
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 490.6, ALogP 1.11, HBA 6, HBD 3, PSA 147.9, QED 0.41
Compound (SMILES): CC1(NC(=O)N[C@H](C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)NC(CC2CC2)C(=O)C(N)=O)C3(C)C)C(C)(C)C)CC1
InChIKey: JFZUXQLHWZVVAG-TZPCIBBBSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity at HCV NS3 protease
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 503.64, ALogP 1.08, HBA 5, HBD 4, PSA 150.7, QED 0.35
Compound (SMILES): CN1CCN(c2ccc(Nc3ccnc4ccccc34)cc2)CC1
InChIKey: RXXDJBWYJTWSKV-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 = 720 nM (pChEMBL 6.139999866485596)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 507.07, ALogP 4.8, HBA 5, HBD 2, PSA 61.8, QED 0.5
Compound (SMILES): C#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1CCCCC1
InChIKey: GFCJINGFBXPTAG-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in Caco-2 cells
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 259.35, ALogP 1.43, HBA 3, HBD 1, PSA 56.13, QED 0.78
Compound (SMILES): CC1(NCC(=O)N2CCC[C@H]2C#N)CCN(c2cc(C(=O)O)ccn2)CC1
InChIKey: IOAAMFBNDAGZGU-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in Caco-2 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 371.44, ALogP 1.24, HBA 6, HBD 2, PSA 109.56, QED 0.8
Compound (SMILES): CC(C)CC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(N)=O
InChIKey: BKFUQKRRUFYLMR-LIELFMAKSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity at HCV NS3 protease
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 534.7, ALogP 2.53, HBA 6, HBD 3, PSA 147.9, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1COC1)C(=O)C(N)=O)C2(C)C)C1CCCCC1
InChIKey: HZBORGISLFBIJH-LIELFMAKSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity at HCV NS3 protease
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 548.68, ALogP 1.52, HBA 7, HBD 3, PSA 157.13, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C
InChIKey: YSAPFUUTPOKROX-TZPCIBBBSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity at HCV NS3 protease
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 506.64, ALogP 1.75, HBA 6, HBD 3, PSA 147.9, QED 0.43
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: In vitro binding affinity against Opioid receptor mu 1 (DAMGO) opioid receptor in rat brain homogenates.
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 493, ALogP 3.55, HBA 5, HBD 2, PSA 78.87, QED 0.67
Compound (SMILES): C#C[C@H]1CC[C@@H](C#N)N1C(=O)CN[C@H]1CC[C@H](O)CC1
InChIKey: OVZZYIUYFGUOSR-XUXIUFHCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in Caco-2 cells
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 275.35, ALogP 0.4, HBA 4, HBD 2, PSA 76.36, QED 0.73
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(N)=O
InChIKey: ANWXAHDHVAGJFL-CRJJDSQLSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity at HCV NS3 protease
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 520.67, ALogP 2.28, HBA 6, HBD 3, PSA 147.9, QED 0.4
Compound (SMILES): CC(C)(C)OC(=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: QOQJFKFSWFUVKP-DOVBMPENSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity at HCV NS3 protease
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 520.67, ALogP 2.14, HBA 6, HBD 3, PSA 147.9, QED 0.42
Compound (SMILES): Cc1c(N2CC[C@@H]([C@H](C)N)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12
InChIKey: SMONLCFJGCJROJ-WDEREUQCSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli gyrase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 361.42, ALogP 0.83, HBA 7, HBD 2, PSA 99.28, QED 0.79
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cathepsin B
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
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-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]rauwolscine from human ADRA2A expressed in S115 cells
Measurement: Ki = 2210 nM (pChEMBL 5.659999847412109)
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: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig brain homogenate
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human DPP2 using Lys-Ala-AMC as substrate by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at human PPAR alpha in Huh7 cells by transactivation assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-alphaMSH from human MC1 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 918.07, ALogP 0.46, HBA 9, HBD 10, PSA 317.77, QED 0.04
Compound (SMILES): COC(=O)C1C(OC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC2CCC1N2C
InChIKey: XTEKMJCKVNQZRJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat brain
Measurement: Ki = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 434.36, ALogP 5.12, HBA 4, HBD 0, PSA 38.77, QED 0.61
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: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat brain
Measurement: Ki = 14.6 nM (pChEMBL 7.840000152587891)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat brain
Measurement: Ki = 27.6 nM (pChEMBL 7.559999942779541)
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: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
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-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]rauwolscine from human ADRA2A expressed in S115 cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
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-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]rauwolscine from human ADRA2A expressed in S115 cells
Measurement: Ki = 1850 nM (pChEMBL 5.730000019073486)
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-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]rauwolscine from human ADRA2A expressed in S115 cells
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
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-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]rauwolscine from human ADRA2A expressed in S115 cells
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
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-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]rauwolscine from human ADRA2A expressed in S115 cells
Measurement: Ki = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 376.5, ALogP 3.92, HBA 5, HBD 2, PSA 51.63, QED 0.72
Compound (SMILES): O=C(O)c1cnc2ccc(F)cc2c1O
InChIKey: KCEJQAATYWQMMQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 207.16, ALogP 1.78, HBA 3, HBD 2, PSA 70.42, QED 0.75
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat brain
Measurement: Ki = 8.87 nM (pChEMBL 8.050000190734863)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat striatal membrane
Measurement: Ki = 5.03 nM (pChEMBL 8.300000190734863)
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): CCOC(=O)C1C(OC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC2CCC1N2C
InChIKey: WFAGOELXJWLULR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat brain
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 448.39, ALogP 5.51, HBA 4, HBD 0, PSA 38.77, QED 0.55
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-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]rauwolscine from human ADRA2A expressed in S115 cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
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-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]rauwolscine from human ADRA2A expressed in S115 cells
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
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-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]rauwolscine from human ADRA2A expressed in S115 cells
Measurement: Ki = 775 nM (pChEMBL 6.110000133514404)
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-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]rauwolscine from human ADRA2A expressed in S115 cells
Measurement: Ki = 1850 nM (pChEMBL 5.730000019073486)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at human PPAR alpha in Huh7 cells by transactivation assay
Measurement: EC50 = 2078 nM (pChEMBL 5.679999828338623)
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 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 173.17, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(C(=O)O)n(C)c(=O)c3ccccc23)cc1
InChIKey: UUTPXLIURPXEIR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity against AT1 receptor assessed as inhibition of Ang2-induced rabbit aortic strip contraction
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 466.54, ALogP 4.88, HBA 6, HBD 1, PSA 90.01, QED 0.4
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat brain
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat striatal membrane
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
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-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]rauwolscine from human ADRA2A expressed in S115 cells
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
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-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]rauwolscine from human ADRA2A expressed in S115 cells
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
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-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]rauwolscine from human ADRA2A expressed in S115 cells
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat brain
Measurement: Ki = 8.18 nM (pChEMBL 8.09000015258789)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat striatal membrane
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
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-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]rauwolscine from human ADRA2A expressed in S115 cells
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
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 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 173.17, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): CCCc1nc2c(C)cc(C)nc2n1Cc1ccc(C2c3ccccc3C(C)(O)C2C(=O)O)cc1
InChIKey: FQSGMDJXWRKNSS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity against AT1 receptor assessed as inhibition of Ang2-induced rabbit aortic strip contraction
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 469.59, ALogP 5.1, HBA 5, HBD 2, PSA 88.24, QED 0.41
Compound (SMILES): N=C(N)NC(=O)Cn1c(-c2ccccc2)ccc1-c1ccccc1
InChIKey: WVLDNAVUCUAGDP-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by FRET based peptide cleavage assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
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-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]rauwolscine from human ADRA2A expressed in S115 cells
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
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-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]rauwolscine from human ADRA2A expressed in S115 cells
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
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-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity to human cloned Alpha-2C adrenergic receptor
Measurement: Ki = 5000.35 nM (pChEMBL 5.300000190734863)
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-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]rauwolscine from human ADRA2A expressed in S115 cells
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at human PPAR alpha in Huh7 cells by transactivation assay
Measurement: EC50 = 282 nM (pChEMBL 6.550000190734863)
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: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
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: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of human BRD9 by isothermal titration calorimetry
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
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: 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): 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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citaloporam from SERT in rat brain
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
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-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]rauwolscine from human ADRA2A expressed in S115 cells
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
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-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]rauwolscine from human ADRA2A expressed in S115 cells
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
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-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]rauwolscine from human ADRA2A expressed in S115 cells
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
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-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity to human cloned Alpha-2C adrenergic receptor
Measurement: Ki = 769.13 nM (pChEMBL 6.110000133514404)
Descriptors: MW 296.42, ALogP 3.19, HBA 4, HBD 1, PSA 31.4, QED 0.94
Compound (SMILES): CN(C(=O)c1c(O)n(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)c1=O)c1ccc(Cl)cc1
InChIKey: VCIAFTRLPHGLSS-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08373
Assay: Inhibition of MurB activity
Measurement: IC50 > 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 488.76, ALogP 5.57, HBA 5, HBD 1, PSA 67.47, QED 0.41
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