lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1ccc([C@H]2CCNC[C@@H]2C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)cc1=O
InChIKey: MKZFUCULUUTWOC-MSOLQXFVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma using Q-FRET substrate pretreated for 10 mins before substrate addition measured after 1 hr
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 434.37, ALogP 3.58, HBA 4, HBD 1, PSA 54.34, QED 0.78
Compound (SMILES): COCCCc1cc(Cl)c(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c1
InChIKey: AMGBGCLXZDYDOH-YADHBBJMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma using Q-FRET substrate pretreated for 10 mins before substrate addition measured after 1 hr
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 506.47, ALogP 4.16, HBA 5, HBD 1, PSA 63.57, QED 0.52
Compound (SMILES): COCCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c1
InChIKey: YJNORDWQAVLCQD-PKTZIBPZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma using Q-FRET substrate pretreated for 10 mins before substrate addition measured after 1 hr
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 472.03, ALogP 3.5, HBA 5, HBD 1, PSA 63.57, QED 0.57
Compound (SMILES): COCCCc1cc(Cl)cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c1
InChIKey: KCBMYLVNMPXDOY-RPWUZVMVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma using Q-FRET substrate pretreated for 10 mins before substrate addition measured after 1 hr
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 472.03, ALogP 3.5, HBA 5, HBD 1, PSA 63.57, QED 0.57
Compound (SMILES): COCCc1cc(Cl)c(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c1
InChIKey: VWRLHSUMSWLCDO-RTWAWAEBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma using Q-FRET substrate pretreated for 10 mins before substrate addition measured after 1 hr
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 492.45, ALogP 3.77, HBA 5, HBD 1, PSA 63.57, QED 0.61
Compound (SMILES): Cn1ccc([C@H]2CCNC[C@@H]2C(=O)N(Cc2cc(CCCC#N)cc(Cl)c2Cl)C2CC2)cc1=O
InChIKey: SZTQWKJSSWHXLL-YADHBBJMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma using Q-FRET substrate pretreated for 10 mins before substrate addition measured after 1 hr
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 501.46, ALogP 4.42, HBA 5, HBD 1, PSA 78.13, QED 0.54
Compound (SMILES): Cn1ccc([C@H]2CCNC[C@@H]2C(=O)N(Cc2cc(CCC#N)cc(Cl)c2Cl)C2CC2)cc1=O
InChIKey: SBUZQQVTBNOWMS-RTWAWAEBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma using Q-FRET substrate pretreated for 10 mins before substrate addition measured after 1 hr
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 487.43, ALogP 4.03, HBA 5, HBD 1, PSA 78.13, QED 0.64
Compound (SMILES): CC(=O)NCCc1cc(Cl)c(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c1
InChIKey: BMQOLTKSGXBCPY-YADHBBJMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma using Q-FRET substrate pretreated for 10 mins before substrate addition measured after 1 hr
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 519.47, ALogP 3.26, HBA 5, HBD 2, PSA 83.44, QED 0.56
Compound (SMILES): COC(=O)NCCc1cc(Cl)c(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c1
InChIKey: XYPPWOVMUJRBQJ-RTWAWAEBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma using Q-FRET substrate pretreated for 10 mins before substrate addition measured after 1 hr
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 535.47, ALogP 3.47, HBA 6, HBD 2, PSA 92.67, QED 0.54
Compound (SMILES): CO[C@H]1O[C@H](Cn2cc(COC[C@H](NC(=O)OC(C)(C)C)C(=O)O)nn2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIKey: PMUFMVJUFVVSOY-DQVMVTMQSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human Cdc25B
Measurement: IC50 = 67500 nM (pChEMBL 4.170000076293945)
Descriptors: MW 732.83, ALogP 4.9, HBA 12, HBD 2, PSA 161.72, QED 0.14
Compound (SMILES): CO[C@H]1O[C@H](Cn2cc(CO[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O)nn2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIKey: QBOUWKLUZOCWBP-XOLAQOMNSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human Cdc25B
Measurement: IC50 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 746.86, ALogP 5.29, HBA 12, HBD 2, PSA 161.72, QED 0.14
Compound (SMILES): CO[C@H]1O[C@H](Cn2cc(COC[C@H](NC(=O)OC(C)(C)C)C(=O)O)nn2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIKey: PMUFMVJUFVVSOY-LESOUPQBSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human Cdc25B
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 732.83, ALogP 4.9, HBA 12, HBD 2, PSA 161.72, QED 0.14
Compound (SMILES): CO[C@H]1O[C@H](Cn2cc(CO[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O)nn2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIKey: QBOUWKLUZOCWBP-TYZFRYNRSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human Cdc25B
Measurement: IC50 = 31100 nM (pChEMBL 4.510000228881836)
Descriptors: MW 746.86, ALogP 5.29, HBA 12, HBD 2, PSA 161.72, QED 0.14
Compound (SMILES): CO[C@H]1O[C@H](Cn2cc(COC[C@H](NC(=O)OC(C)(C)C)C(=O)O)nn2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIKey: PMUFMVJUFVVSOY-OFVGVGCXSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human Cdc25B
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 732.83, ALogP 4.9, HBA 12, HBD 2, PSA 161.72, QED 0.14
Compound (SMILES): CO[C@H]1O[C@H](Cn2cc(CO[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O)nn2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIKey: QBOUWKLUZOCWBP-UHNHUSECSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human Cdc25B
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 746.86, ALogP 5.29, HBA 12, HBD 2, PSA 161.72, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](COCc1cn([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1)C(=O)O
InChIKey: XHOYZEPHJFVHSU-SHNSUYAESA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human Cdc25B
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 808.93, ALogP 6.64, HBA 12, HBD 2, PSA 161.72, QED 0.09
Compound (SMILES): C[C@H](OCc1cn([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1)[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIKey: MTXHUYPJFBWRHR-QERNEEIHSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human Cdc25B
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 822.96, ALogP 7.03, HBA 12, HBD 2, PSA 161.72, QED 0.08
Compound (SMILES): NC1CC1c1cc(F)cc(F)c1OCc1ccccc1
InChIKey: FEABGXGNJUOXAX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI insect cells using tyramine as substrate incubated for 30 mins by peroxidase-coupled assay
Measurement: Ki = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 275.3, ALogP 3.36, HBA 2, HBD 1, PSA 35.25, QED 0.93
Compound (SMILES): NC1CC1c1ccc(NC(=O)OCc2ccccc2)cc1
InChIKey: INASJSARAJHICW-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 282.34, ALogP 3.25, HBA 3, HBD 2, PSA 64.35, QED 0.9
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC(c3ccccc3)CC2=O)CC1
InChIKey: LBMXVPSFRAYJDL-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]BE-2254 from human adrenergic Alpha-1B receptor expressed in HEK293 cells
Measurement: Ki = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 407.51, ALogP 2.75, HBA 5, HBD 0, PSA 53.09, QED 0.69
Compound (SMILES): O=C1CC(c2ccccc2)CC(=O)N1CCN1CCN(c2ccccc2Cl)CC1
InChIKey: BNIMVTLJBJEXOC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]BE-2254 from human adrenergic Alpha-1B receptor expressed in HEK293 cells
Measurement: Ki = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 411.93, ALogP 3.39, HBA 4, HBD 0, PSA 43.86, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)CC(c3ccccc3)CC2=O)CC1
InChIKey: LVTVPXIZHDLZMO-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]BE-2254 from human adrenergic Alpha-1B receptor expressed in HEK293 cells
Measurement: Ki = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 421.54, ALogP 3.14, HBA 5, HBD 0, PSA 53.09, QED 0.64
Compound (SMILES): O=C1CC(c2ccccc2)CC(=O)N1CCCN1CCN(c2ccccc2Cl)CC1
InChIKey: ODTONMYKXOZWKB-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]BE-2254 from human adrenergic Alpha-1B receptor expressed in HEK293 cells
Measurement: Ki = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 425.96, ALogP 3.78, HBA 4, HBD 0, PSA 43.86, QED 0.66
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(CCCN2C(=O)CC(c3ccccc3)CC2=O)CC1
InChIKey: YDXRRAQRFWEWFK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]BE-2254 from human adrenergic Alpha-1B receptor expressed in HEK293 cells
Measurement: Ki = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 455.99, ALogP 3.79, HBA 5, HBD 0, PSA 53.09, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)CC(c3ccccc3)CC2=O)CC1
InChIKey: PYDSDQAAKUFXEU-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]BE-2254 from human adrenergic Alpha-1B receptor expressed in HEK293 cells
Measurement: Ki = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 435.57, ALogP 3.53, HBA 5, HBD 0, PSA 53.09, QED 0.47
Compound (SMILES): O=C1CC(c2ccccc2)CC(=O)N1CCCCN1CCN(c2ccccc2Cl)CC1
InChIKey: LCQWPVVMQXWHCZ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]BE-2254 from human adrenergic Alpha-1B receptor expressed in HEK293 cells
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 439.99, ALogP 4.18, HBA 4, HBD 0, PSA 43.86, QED 0.48
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(CCCCN2C(=O)CC(c3ccccc3)CC2=O)CC1
InChIKey: XJQMGRBHCYQSND-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]BE-2254 from human adrenergic Alpha-1B receptor expressed in HEK293 cells
Measurement: Ki = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 470.01, ALogP 4.18, HBA 5, HBD 0, PSA 53.09, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCCCCN2C(=O)CC(c3ccccc3)CC2=O)CC1
InChIKey: PGGAKENNUWLOBA-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]BE-2254 from human adrenergic Alpha-1B receptor expressed in HEK293 cells
Measurement: Ki = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 449.6, ALogP 3.92, HBA 5, HBD 0, PSA 53.09, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC(c3ccc(Cl)cc3)CC2=O)CC1
InChIKey: MMECQTDYKMGZFE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]BE-2254 from human adrenergic Alpha-1B receptor expressed in HEK293 cells
Measurement: Ki = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 441.96, ALogP 3.4, HBA 5, HBD 0, PSA 53.09, QED 0.64
Compound (SMILES): O=C1CC(c2ccc(Cl)cc2)CC(=O)N1CCN1CCN(c2ccccc2Cl)CC1
InChIKey: OCLXFGLODKGRRE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]BE-2254 from human adrenergic Alpha-1B receptor expressed in HEK293 cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 446.38, ALogP 4.05, HBA 4, HBD 0, PSA 43.86, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)CC(c3ccc(Cl)cc3)CC2=O)CC1
InChIKey: NJFRMDBEAVUKJH-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]BE-2254 from human adrenergic Alpha-1B receptor expressed in HEK293 cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 455.99, ALogP 3.79, HBA 5, HBD 0, PSA 53.09, QED 0.59
Compound (SMILES): O=C1CC(c2ccc(Cl)cc2)CC(=O)N1CCCN1CCN(c2ccccc2Cl)CC1
InChIKey: MYXXXOJPIMPYFF-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]BE-2254 from human adrenergic Alpha-1B receptor expressed in HEK293 cells
Measurement: Ki = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 460.4, ALogP 4.44, HBA 4, HBD 0, PSA 43.86, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)CC(c3ccc(Cl)cc3)CC2=O)CC1
InChIKey: QVYDXRNGKJCBFU-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]BE-2254 from human adrenergic Alpha-1B receptor expressed in HEK293 cells
Measurement: Ki = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 470.01, ALogP 4.18, HBA 5, HBD 0, PSA 53.09, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)CC(c3ccc([N+](=O)[O-])cc3)CC2=O)CC1
InChIKey: AJUJJQYPOFVICO-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]BE-2254 from human adrenergic Alpha-1B receptor expressed in HEK293 cells
Measurement: Ki = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 466.54, ALogP 3.05, HBA 7, HBD 0, PSA 96.23, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)CC(c3ccc([N+](=O)[O-])cc3)CC2=O)CC1
InChIKey: NPGBHHBYDAPGFD-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]BE-2254 from human adrenergic Alpha-1B receptor expressed in HEK293 cells
Measurement: Ki = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 480.57, ALogP 3.44, HBA 7, HBD 0, PSA 96.23, QED 0.23
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)CC(C)(c3ccccc3)CC2=O)CC1
InChIKey: NBBAMPGWOJEMGG-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]BE-2254 from human adrenergic Alpha-1B receptor expressed in HEK293 cells
Measurement: Ki = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 435.57, ALogP 3.31, HBA 5, HBD 0, PSA 53.09, QED 0.62
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(CCCN2C(=O)CC(C)(c3ccccc3)CC2=O)CC1
InChIKey: KCBGUGDNPBJJQV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]BE-2254 from human adrenergic Alpha-1B receptor expressed in HEK293 cells
Measurement: Ki = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 470.01, ALogP 3.97, HBA 5, HBD 0, PSA 53.09, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)CC(C)(c3ccccc3)CC2=O)CC1
InChIKey: KBIGYGRLFLGJAZ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]BE-2254 from human adrenergic Alpha-1B receptor expressed in HEK293 cells
Measurement: Ki = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 449.6, ALogP 3.7, HBA 5, HBD 0, PSA 53.09, QED 0.45
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(CCCCN2C(=O)CC(C)(c3ccccc3)CC2=O)CC1
InChIKey: SMDCOYCKERWTAT-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]BE-2254 from human adrenergic Alpha-1B receptor expressed in HEK293 cells
Measurement: Ki = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 484.04, ALogP 4.36, HBA 5, HBD 0, PSA 53.09, QED 0.41
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC3(CCc4ccccc43)CC2=O)CC1
InChIKey: RTQLJFPZJBGGOG-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]BE-2254 from human adrenergic Alpha-1B receptor expressed in HEK293 cells
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 433.55, ALogP 2.85, HBA 5, HBD 0, PSA 53.09, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)CC3(CCc4ccccc43)CC2=O)CC1
InChIKey: DIHJKGKNVGCNHJ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]BE-2254 from human adrenergic Alpha-1B receptor expressed in HEK293 cells
Measurement: Ki = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 447.58, ALogP 3.24, HBA 5, HBD 0, PSA 53.09, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)CC3(CCc4ccccc43)CC2=O)CC1
InChIKey: CFQKUDNKFVYAOC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]BE-2254 from human adrenergic Alpha-1B receptor expressed in HEK293 cells
Measurement: Ki = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 461.61, ALogP 3.63, HBA 5, HBD 0, PSA 53.09, QED 0.47
Compound (SMILES): COCCNc1cc(Cl)c(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c1
InChIKey: RJAJLJQGZUGFPU-RTWAWAEBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma using Q-FRET substrate pretreated for 10 mins before substrate addition measured after 1 hr
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 507.46, ALogP 3.63, HBA 6, HBD 2, PSA 75.6, QED 0.51
Compound (SMILES): COCCCc1cc(C)c(C)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c1
InChIKey: LPGZXVGWFKRUJB-FTJBHMTQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma using Q-FRET substrate pretreated for 10 mins before substrate addition measured after 1 hr
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 465.64, ALogP 3.47, HBA 5, HBD 1, PSA 63.57, QED 0.58
Compound (SMILES): COCCCc1cc(Br)cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c1
InChIKey: CFPVAVIVMPQWCL-RPWUZVMVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma using Q-FRET substrate pretreated for 10 mins before substrate addition measured after 1 hr
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 516.48, ALogP 3.61, HBA 5, HBD 1, PSA 63.57, QED 0.52
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)cc(Br)c1C
InChIKey: HELJPBHTIIYJPZ-RPWUZVMVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma using Q-FRET substrate pretreated for 10 mins before substrate addition measured after 1 hr
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 530.51, ALogP 3.92, HBA 5, HBD 1, PSA 63.57, QED 0.5
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)cc(-c2ccccc2)c1
InChIKey: JVIJZLPTVSWJDD-IHLOFXLRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma using Q-FRET substrate pretreated for 10 mins before substrate addition measured after 1 hr
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 513.68, ALogP 4.52, HBA 5, HBD 1, PSA 63.57, QED 0.41
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c2ccccc2c1
InChIKey: MYFRZOVUPCMRQK-IZLXSDGUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma using Q-FRET substrate pretreated for 10 mins before substrate addition measured after 1 hr
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 487.64, ALogP 4, HBA 5, HBD 1, PSA 63.57, QED 0.46
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c2ccccc2n1
InChIKey: AIHPSRCSQFDKTK-RSXGOPAZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma using Q-FRET substrate pretreated for 10 mins before substrate addition measured after 1 hr
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 488.63, ALogP 3.4, HBA 6, HBD 1, PSA 76.46, QED 0.47
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c2ncccc2c1
InChIKey: RUOVAJPKWFGNRT-FTJBHMTQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma using Q-FRET substrate pretreated for 10 mins before substrate addition measured after 1 hr
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 488.63, ALogP 3.4, HBA 6, HBD 1, PSA 76.46, QED 0.47
Compound (SMILES): COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c2ccccc21
InChIKey: JZXHVNKYCRZJGN-NOZRDPDXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma using Q-FRET substrate pretreated for 10 mins before substrate addition measured after 1 hr
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 476.62, ALogP 3.26, HBA 6, HBD 1, PSA 68.5, QED 0.48
Compound (SMILES): COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c2c(F)cccc21
InChIKey: FEFMYHRWHRBBAH-PKTZIBPZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma using Q-FRET substrate pretreated for 10 mins before substrate addition measured after 1 hr
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 494.61, ALogP 3.4, HBA 6, HBD 1, PSA 68.5, QED 0.46
Compound (SMILES): COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c2c(Cl)cccc21
InChIKey: AUOWJTDDNOBEPP-PKTZIBPZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma using Q-FRET substrate pretreated for 10 mins before substrate addition measured after 1 hr
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 511.07, ALogP 3.91, HBA 6, HBD 1, PSA 68.5, QED 0.44
Compound (SMILES): COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c2c(Br)cccc21
InChIKey: FOUWTOBVFXYECJ-PKTZIBPZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma using Q-FRET substrate pretreated for 10 mins before substrate addition measured after 1 hr
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 555.52, ALogP 4.02, HBA 6, HBD 1, PSA 68.5, QED 0.41
Compound (SMILES): Cn1ccc([C@H]2CCNC[C@@H]2C(=O)N(Cc2c[nH]c3cccc(F)c23)C2CC2)cc1=O
InChIKey: HAHYRGODQYUCPB-MOPGFXCFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma using Q-FRET substrate pretreated for 10 mins before substrate addition measured after 1 hr
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 422.5, ALogP 2.89, HBA 4, HBD 2, PSA 70.13, QED 0.66
Compound (SMILES): Cn1ccc([C@H]2CCNC[C@@H]2C(=O)N(Cc2cn(Cc3ccccc3)c3cccc(F)c23)C2CC2)cc1=O
InChIKey: CQPCSTONSYLHIT-FTJBHMTQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma using Q-FRET substrate pretreated for 10 mins before substrate addition measured after 1 hr
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 512.63, ALogP 4.41, HBA 5, HBD 1, PSA 59.27, QED 0.4
Compound (SMILES): Cn1ccc([C@H]2CCNC[C@@H]2C(=O)N(Cc2cn(Cc3cccc(F)c3)c3cccc(F)c23)C2CC2)cc1=O
InChIKey: FEIFEWBHMPMYHC-FTJBHMTQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma using Q-FRET substrate pretreated for 10 mins before substrate addition measured after 1 hr
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 530.62, ALogP 4.55, HBA 5, HBD 1, PSA 59.27, QED 0.38
Compound (SMILES): Cn1ccc([C@H]2CCNC[C@@H]2C(=O)N(Cc2cn(Cc3ccc(F)cc3)c3cccc(F)c23)C2CC2)cc1=O
InChIKey: CNPDKXJXYWCXRN-FTJBHMTQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma using Q-FRET substrate pretreated for 10 mins before substrate addition measured after 1 hr
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 530.62, ALogP 4.55, HBA 5, HBD 1, PSA 59.27, QED 0.38
Compound (SMILES): Cn1ccc([C@H]2CCNC[C@@H]2C(=O)N(Cc2cn(Cc3cccnc3)c3cccc(F)c23)C2CC2)cc1=O
InChIKey: LSHIKKCNCJHIFH-RPBOFIJWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma using Q-FRET substrate pretreated for 10 mins before substrate addition measured after 1 hr
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 513.62, ALogP 3.81, HBA 6, HBD 1, PSA 72.16, QED 0.41
Compound (SMILES): Cn1ccc([C@H]2CCNC[C@@H]2C(=O)N(Cc2cn(Cc3ccncc3)c3cccc(F)c23)C2CC2)cc1=O
InChIKey: HDHCROHOBIWWHX-RPBOFIJWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma using Q-FRET substrate pretreated for 10 mins before substrate addition measured after 1 hr
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 513.62, ALogP 3.81, HBA 6, HBD 1, PSA 72.16, QED 0.41
Compound (SMILES): O=C(NNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: ZOOKBPCIKWPQGY-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.31, ALogP 1.72, HBA 5, HBD 3, PSA 134.2, QED 0.28
Compound (SMILES): O=C(NNc1ccc(Br)cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: HCAJFCIJRYPTTI-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.19, ALogP 3.26, HBA 3, HBD 3, PSA 73.99, QED 0.38
Compound (SMILES): O=C(NNc1ccc(I)cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: BKEUYJBIIOQHJE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.19, ALogP 3.1, HBA 3, HBD 3, PSA 73.99, QED 0.27
Compound (SMILES): Cc1ccc(CCNC(=O)C(=O)c2c[nH]c3ccccc23)cc1
InChIKey: ZOVLPCZORQWZBH-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 306.37, ALogP 3.02, HBA 2, HBD 2, PSA 61.96, QED 0.56
Compound (SMILES): O=C(NCCc1cccc(Cl)c1)C(=O)c1c[nH]c2ccccc12
InChIKey: CEZSXWBZNZMYMI-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.78, ALogP 3.36, HBA 2, HBD 2, PSA 61.96, QED 0.56
Compound (SMILES): O=C(NNC(=O)c1ccccc1)C(=O)c1c[nH]c2ccccc12
InChIKey: UHSIYSGSCIBAKA-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.31, ALogP 1.81, HBA 3, HBD 3, PSA 91.06, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)NNC(=O)C(=O)c2c[nH]c3ccccc23)cc1
InChIKey: YGTJTZNJCMYVAY-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 321.34, ALogP 2.12, HBA 3, HBD 3, PSA 91.06, QED 0.39
Compound (SMILES): COc1ccc(C(=O)NNC(=O)C(=O)c2c[nH]c3ccccc23)cc1
InChIKey: CHWAWVKSEYENRL-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 337.34, ALogP 1.82, HBA 4, HBD 3, PSA 100.29, QED 0.38
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NNC(=O)C(=O)c2c[nH]c3ccccc23)cc1
InChIKey: LHLIGXZPCUMSAG-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 363.42, ALogP 3.11, HBA 3, HBD 3, PSA 91.06, QED 0.38
Compound (SMILES): O=C(NNC(=O)c1ccc(C(F)(F)F)cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: SORCKOZDYBIIFF-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 375.31, ALogP 2.83, HBA 3, HBD 3, PSA 91.06, QED 0.37
Compound (SMILES): O=C(NNC(=O)c1ccc(Cl)cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: BLTZDAFJCRIHBP-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 341.75, ALogP 2.47, HBA 3, HBD 3, PSA 91.06, QED 0.39
Compound (SMILES): O=C(NNC(=O)c1ccc(I)cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: JTIHNIDHDSIQKV-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 433.2, ALogP 2.42, HBA 3, HBD 3, PSA 91.06, QED 0.26
Compound (SMILES): O=C(NNC(=O)c1ccccc1F)C(=O)c1c[nH]c2ccccc12
InChIKey: RXOUVKUAHMQBBC-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 325.3, ALogP 1.95, HBA 3, HBD 3, PSA 91.06, QED 0.39
Compound (SMILES): Cc1ccc(C)n1-c1ccc(C(=O)NNC(=O)C(=O)c2c[nH]c3ccccc23)cc1
InChIKey: ZVLVEKFVMDDPHO-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 400.44, ALogP 3.22, HBA 4, HBD 3, PSA 95.99, QED 0.28
Compound (SMILES): Cc1nc(-c2ccc(C(=O)NNC(=O)C(=O)c3c[nH]c4ccccc34)cc2)no1
InChIKey: QNAUNBUSBVIRTD-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 389.37, ALogP 2.17, HBA 6, HBD 3, PSA 129.98, QED 0.28
Compound (SMILES): Cc1cncc(Oc2ccc(C(=O)NNC(=O)C(=O)c3c[nH]c4ccccc34)cc2)n1
InChIKey: JUSHBCDKMKEMCK-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 415.41, ALogP 2.7, HBA 6, HBD 3, PSA 126.07, QED 0.26
Compound (SMILES): O=C(NNC(=O)c1ccc(-c2ccccc2OCc2ccc(F)cc2)cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: YYPBFHZVJXNKJQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 507.52, ALogP 5.2, HBA 4, HBD 3, PSA 100.29, QED 0.16
Compound (SMILES): O=C(NNC(=O)c1ccc(-c2ccccc2COc2cccc(C(F)(F)F)c2)cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: RWHWCXWOAWCNNW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 557.53, ALogP 6.08, HBA 4, HBD 3, PSA 100.29, QED 0.13
Compound (SMILES): O=C(NNC(=O)c1ccc(-c2cccc(COc3cccc(C(F)(F)F)c3)c2)cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: IXOCURSPIALGCH-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 557.53, ALogP 6.08, HBA 4, HBD 3, PSA 100.29, QED 0.13
Compound (SMILES): Cc1cc(C(C)(C)C)ccc1OCc1cccc(-c2ccc(C(=O)NNC(=O)C(=O)c3c[nH]c4ccccc34)cc2)c1
InChIKey: ZJROCJVDMHFPBR-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 559.67, ALogP 6.66, HBA 4, HBD 3, PSA 100.29, QED 0.12
Compound (SMILES): COCCc1ccc(OCc2cccc(-c3ccc(C(=O)NNC(=O)C(=O)c4c[nH]c5ccccc45)cc3)c2)cc1
InChIKey: WXVJFRUQXJHDPY-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 547.61, ALogP 5.25, HBA 5, HBD 3, PSA 109.52, QED 0.13
Compound (SMILES): CS(=O)(=O)NCc1cccc(-c2ccc(C(=O)NNC(=O)C(=O)c3c[nH]c4ccccc34)cc2)c1
InChIKey: ADJYHJJYEAWQAG-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 490.54, ALogP 2.53, HBA 5, HBD 4, PSA 137.23, QED 0.18
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(N[C@@H]2CCCC[C@@H]2NS(C)(=O)=O)n1
InChIKey: HNIJEISPKOYRAL-MSOLQXFVSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 511.05, ALogP 2.99, HBA 9, HBD 3, PSA 117.71, QED 0.49
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(N[C@@H]2CCCC[C@H]2NS(C)(=O)=O)n1
InChIKey: HNIJEISPKOYRAL-QZTJIDSGSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of autophosphorylation of NPM-ALK in human Karpas-299 cells
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 511.05, ALogP 2.99, HBA 9, HBD 3, PSA 117.71, QED 0.49
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(N[C@H]2CCCC[C@@H]2NS(C)(=O)=O)n1
InChIKey: HNIJEISPKOYRAL-ROUUACIJSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 511.05, ALogP 2.99, HBA 9, HBD 3, PSA 117.71, QED 0.49
Compound (SMILES): CCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NS(C)(=O)=O)n3)cc2CC1
InChIKey: NKGBJFZCCPPWIY-NHCUHLMSSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of autophosphorylation of NPM-ALK in human Karpas-299 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 493.08, ALogP 3.57, HBA 7, HBD 3, PSA 99.25, QED 0.54
Compound (SMILES): COCCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NS(C)(=O)=O)n3)cc2CC1
InChIKey: XJBVBERAWLJSDE-FGZHOGPDSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of autophosphorylation of NPM-ALK in human Karpas-299 cells
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 523.1, ALogP 3.19, HBA 8, HBD 3, PSA 108.48, QED 0.46
Compound (SMILES): CCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NC(=O)C(F)(F)F)n3)cc2CC1
InChIKey: MATHWQFCWXKDBA-WOJBJXKFSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of autophosphorylation of NPM-ALK in human Karpas-299 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 510.99, ALogP 4.7, HBA 6, HBD 3, PSA 82.18, QED 0.52
Compound (SMILES): COCCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NC(=O)C(F)(F)F)n3)cc2CC1
InChIKey: CTOIWJDYNIQZEG-NHCUHLMSSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of autophosphorylation of NPM-ALK in human Karpas-299 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 541.02, ALogP 4.32, HBA 7, HBD 3, PSA 91.41, QED 0.46
Compound (SMILES): CCS(=O)(=O)N[C@@H]1CCCC[C@H]1Nc1nc(Nc2ccc3c(c2)CCN(CCOC)CC3)ncc1Cl
InChIKey: RKSKGSQDRZHVPG-DHIUTWEWSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 537.13, ALogP 3.58, HBA 8, HBD 3, PSA 108.48, QED 0.42
Compound (SMILES): COCCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NS(=O)(=O)CC(F)(F)F)n3)cc2CC1
InChIKey: WHUMNDGRLJYAMI-FGZHOGPDSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of autophosphorylation of NPM-ALK in human Karpas-299 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 591.1, ALogP 4.13, HBA 8, HBD 3, PSA 108.48, QED 0.38
Compound (SMILES): CCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NC(=O)N(C)C)n3)cc2CC1
InChIKey: MIPFBSHTKYTXKN-FGZHOGPDSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 486.06, ALogP 4.29, HBA 6, HBD 3, PSA 85.42, QED 0.57
Compound (SMILES): CCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NC(C)=O)n3)cc2CC1
InChIKey: PCAABRMAORWYHN-FGZHOGPDSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of autophosphorylation of NPM-ALK in human Karpas-299 cells
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 457.02, ALogP 4.15, HBA 6, HBD 3, PSA 82.18, QED 0.61
Compound (SMILES): COCCN1CCc2cc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NS(C)(=O)=O)n3)c(OC)cc2CC1
InChIKey: CABVNJHMFKAWPR-NHCUHLMSSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of autophosphorylation of NPM-ALK in human Karpas-299 cells
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 553.13, ALogP 3.2, HBA 9, HBD 3, PSA 117.71, QED 0.41
Compound (SMILES): COCCN1CCc2ccc(Nc3ncc(Cl)c(NC4CCCCC4)n3)cc2CC1
InChIKey: LBMWDLUJEOLXOE-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 430, ALogP 4.67, HBA 6, HBD 2, PSA 62.31, QED 0.67
Compound (SMILES): COCCN1CCc2cc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4N(C)S(C)(=O)=O)n3)c(OC)cc2CC1
InChIKey: CDTMQKLFPXZZMW-FYYLOGMGSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of autophosphorylation of NPM-ALK in human Karpas-299 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 567.16, ALogP 3.54, HBA 9, HBD 2, PSA 108.92, QED 0.45
Compound (SMILES): CCN([C@@H]1CCCC[C@H]1Nc1nc(Nc2cc3c(cc2OC)CCN(CCOC)CC3)ncc1Cl)S(C)(=O)=O
InChIKey: LIWMTOPLJLFZKX-ISKFKSNPSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of autophosphorylation of NPM-ALK in human Karpas-299 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 581.18, ALogP 3.93, HBA 9, HBD 2, PSA 108.92, QED 0.41
Compound (SMILES): CN(C(=O)c1cc2c(s1)-c1ccccc1OCC2)c1ccccc1Cl
InChIKey: GMPBOYJSGBEFIG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha assessed as inhibition of PIP3 formation by fluorescence polarization assay
Measurement: Ki = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 369.87, ALogP 5.28, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: WCNGAVKBHXZVJO-DGPYOIOTSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]arginine vasopressin binding to AVP-V2 site in rat kidney medulla.
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 755.92, ALogP 1.94, HBA 7, HBD 5, PSA 192.7, QED 0.25
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]cn2)N(C)C(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: DYASWPQNHOGBMN-KOMPESINSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]arginine vasopressin binding to AVP-V2 site in rat kidney medulla.
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 769.95, ALogP 2.29, HBA 7, HBD 4, PSA 183.91, QED 0.3
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H]2CSSC[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)[C@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: VKVZGLSPFOQZJD-DYMQIHJTSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Bos taurus
UniProt: P28088
Assay: Tested for the competitive binding versus [125I]- ET-1 determined in bovine cerebrum membrane for Endothelin B receptor
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 2477.97
Compound (SMILES): CC[C@@H](C)[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12
InChIKey: FFPHAWVFZQFOJA-OFUUFJSKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Compound was measured for inhibition of collagenolytic of human Cathepsin L
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 491.61, ALogP 3.94, HBA 4, HBD 3, PSA 108.13, QED 0.29
Compound (SMILES): COC(=O)[C@@H](NP(=O)(O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)C1C=Nc2ccccc21
InChIKey: YVQVSOLFXPEAIO-XFHMGYTKSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of cellular thymidylate synthase activity of mouse fibroblast (L929 TK-) in intact cells.
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 512.39, ALogP 0.07, HBA 10, HBD 4, PSA 181.54, QED 0.28
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1cccc2ccccc12)[C@@H](O)[C@@H](O)CC(C)C)[C@H](C)CC
InChIKey: WAXSLZVOSFYPSX-RGUWEGDNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of partially purified human renin at pH 6.0.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 613.84, ALogP 5.11, HBA 6, HBD 5, PSA 136.99, QED 0.19
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc2ccccc2c1)[C@@H](O)[C@@H](O)CC(C)C)[C@H](C)CC
InChIKey: VNOUXPJNOOPPJR-RGUWEGDNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of partially purified human renin at pH 6.0.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 613.84, ALogP 5.11, HBA 6, HBD 5, PSA 136.99, QED 0.19
Compound (SMILES): CCOC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)[C@H](C)CC
InChIKey: FTHJSTXANKAZRW-BMRDAKNSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of partially purified human renin at pH 6.0.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 569.78, ALogP 4.23, HBA 7, HBD 4, PSA 143.06, QED 0.22
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)CC(=O)O)[C@H](C)CC
InChIKey: MQUMPAUFGWDMOG-PQEAIBHGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of partially purified human renin at pH 6.0.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 574.72, ALogP 3.5, HBA 6, HBD 6, PSA 169.85, QED 0.2
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(O)CC(=O)N(C)CC(C)C)[C@H](C)CC
InChIKey: PXEPJAOGMFSTFB-PEADLTECSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of partially purified human renin at pH 6.0.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 570.82, ALogP 3.85, HBA 6, HBD 4, PSA 137.07, QED 0.22
Compound (SMILES): CCCC[C@H](OP(=O)(O)CCCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)N[C@@H](C(=O)NCc1cnc(C)nc1N)[C@@H](C)CC
InChIKey: KFDDSLXXEXBNTO-NLVSJJSZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibition of bovine cathepsin D.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 744.91, ALogP 5.11, HBA 9, HBD 6, PSA 205.86, QED 0.09
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnccn2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: JDTSWTCDRKKTPI-LAYNIGNVSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibition of human somatostatin receptor type 2 (n=6)
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1639.89
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](Cc2cn(CC(=O)NCCCCCCNC(=O)CCSSCCNC(=O)C(CCCCNC(=O)CCCCC3SCC4NC(=O)NC43)NC(=O)c3ccc(N=[N+]=[N-])cc3)c3ccccc23)NC1=O
InChIKey: BLAMCUPCCCLUKP-ZEXHZIRZSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of flag tagged HDAC4 in HEK293 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1412.86
Compound (SMILES): C#CC(O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HDHDZFOKOBYFND-DEVJFJGASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for Adenosine A2A receptor in rat brain membranes using [3H]CGS-21680 
Measurement: Ki = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 291.27, ALogP -1.98, HBA 9, HBD 4, PSA 139.54, QED 0.47
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)OC
InChIKey: SVSJNSUODBXQIG-RCNKGVCCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against Opioid receptor delta 1 of guinea pig brain membranes using 1 nM of [3H]DADLE as radioligand
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 995.2, ALogP -2.05, HBA 13, HBD 15, PSA 400.05, QED 0.02