lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](Oc1nc(C(F)(F)F)nc2ncc(-c3cnn(CCO)c3)cc12)c1c(Cl)ccc(F)c1Cl
InChIKey: OBZFGDOEFBOMMM-SNVBAGLBSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met kinase domain using poly(Glu,Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 516.28, ALogP 5.49, HBA 7, HBD 1, PSA 85.95, QED 0.27
Compound (SMILES): Fc1ccc(Cl)c(CNc2nc(C(F)(F)F)nc3ncc(-c4cnn(C5CCNCC5)c4)cc23)c1Cl
InChIKey: AMSRXONXHSGQBH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met kinase domain using poly(Glu,Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 540.35, ALogP 5.89, HBA 7, HBD 2, PSA 80.55, QED 0.24
Compound (SMILES): O=[N+]([O-])c1cccc(CNc2nc(C(F)(F)F)nc3ncc(-c4cnn(C5CCNCC5)c4)cc23)c1
InChIKey: OIYLUARXJZNDPY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met kinase domain using poly(Glu,Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 498.47, ALogP 4.35, HBA 9, HBD 2, PSA 123.69, QED 0.3
Compound (SMILES): N#Cc1cccc(CNc2nc(C(F)(F)F)nc3ncc(-c4cnn(C5CCNCC5)c4)cc23)c1
InChIKey: DRWSMILYPHGHGQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met kinase domain using poly(Glu,Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 478.48, ALogP 4.32, HBA 8, HBD 2, PSA 104.34, QED 0.44
Compound (SMILES): CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4nnc5cccnn45)c3c2)CC1
InChIKey: NPINDPNOIZAEHY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 442.45, ALogP 3.06, HBA 8, HBD 1, PSA 74.48, QED 0.52
Compound (SMILES): COC(=O)C(=Cc1ccccc1)C(=O)OC
InChIKey: HPLVTKYRGZZXJF-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of TLR4 in LPS-stimulated mouse RAW264.7 cells assessed as reduction of NO production after 24 hrs
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 220.22, ALogP 1.42, HBA 4, HBD 0, PSA 52.6, QED 0.33
Compound (SMILES): COC(=O)C(=Cc1ccccc1F)C(=O)OC
InChIKey: VEPADQOBOMUYRL-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of TLR4 in LPS-stimulated mouse RAW264.7 cells assessed as reduction of NO production after 24 hrs
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 238.21, ALogP 1.56, HBA 4, HBD 0, PSA 52.6, QED 0.35
Compound (SMILES): COC(=O)C(=Cc1ccccc1Cl)C(=O)OC
InChIKey: FCFAVRPRXMIAMP-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of TLR4 in LPS-stimulated mouse RAW264.7 cells assessed as reduction of NO production after 24 hrs
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 254.67, ALogP 2.07, HBA 4, HBD 0, PSA 52.6, QED 0.36
Compound (SMILES): COC(=O)C(=Cc1ccccc1OC)C(=O)OC
InChIKey: BUBJQOIRJACMKL-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of TLR4 in LPS-stimulated mouse RAW264.7 cells assessed as reduction of NO production after 24 hrs
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 250.25, ALogP 1.42, HBA 5, HBD 0, PSA 61.83, QED 0.35
Compound (SMILES): COC(=O)C(=Cc1ccc([N+](=O)[O-])cc1)C(=O)OC
InChIKey: WKQDFBKYIAEZEP-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of TLR4 in LPS-stimulated mouse RAW264.7 cells assessed as reduction of NO production after 24 hrs
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 265.22, ALogP 1.32, HBA 6, HBD 0, PSA 95.74, QED 0.2
Compound (SMILES): COC(=O)C(=Cc1ccc(F)cc1)C(=O)OC
InChIKey: WVFFLBVHNOAHFP-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of TLR4 in LPS-stimulated mouse RAW264.7 cells assessed as reduction of NO production after 24 hrs
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 238.21, ALogP 1.56, HBA 4, HBD 0, PSA 52.6, QED 0.35
Compound (SMILES): COC(=O)C(=Cc1ccc(Cl)cc1)C(=O)OC
InChIKey: MLMWUEGNVJDKQJ-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of TLR4 in LPS-stimulated mouse RAW264.7 cells assessed as reduction of NO production after 24 hrs
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 254.67, ALogP 2.07, HBA 4, HBD 0, PSA 52.6, QED 0.36
Compound (SMILES): COC(=O)C(=Cc1ccc(C(=O)OC)cc1)C(=O)OC
InChIKey: BXFJIYPEIMQTBR-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of TLR4 in LPS-stimulated mouse RAW264.7 cells assessed as reduction of NO production after 24 hrs
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 278.26, ALogP 1.2, HBA 6, HBD 0, PSA 78.9, QED 0.27
Compound (SMILES): COC(=O)C(=Cc1ccc(OC)cc1)C(=O)OC
InChIKey: JMFYZMAVUHNCPW-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of TLR4 in LPS-stimulated mouse RAW264.7 cells assessed as reduction of NO production after 24 hrs
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 250.25, ALogP 1.42, HBA 5, HBD 0, PSA 61.83, QED 0.35
Compound (SMILES): COC(=O)C(=Cc1ccc(N(C)C)cc1)C(=O)OC
InChIKey: XRWMXBVSOKQLHH-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of TLR4 in LPS-stimulated mouse RAW264.7 cells assessed as reduction of NO production after 24 hrs
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 263.29, ALogP 1.48, HBA 5, HBD 0, PSA 55.84, QED 0.36
Compound (SMILES): COC(=O)C(=Cc1ccc(F)cc1F)C(=O)OC
InChIKey: SNHDJUVWNCXNMP-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of TLR4 in LPS-stimulated mouse RAW264.7 cells assessed as reduction of NO production after 24 hrs
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 256.2, ALogP 1.69, HBA 4, HBD 0, PSA 52.6, QED 0.36
Compound (SMILES): COC(=O)C(=Cc1ccc(OC)cc1OC)C(=O)OC
InChIKey: YYWYSSIVLOATHA-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of TLR4 in LPS-stimulated mouse RAW264.7 cells assessed as reduction of NO production after 24 hrs
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 280.28, ALogP 1.43, HBA 6, HBD 0, PSA 71.06, QED 0.35
Compound (SMILES): COC(=O)C(=Cc1cccc([N+](=O)[O-])c1)C(=O)OC
InChIKey: KGGZPRWQLRHPHV-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of TLR4 in LPS-stimulated mouse RAW264.7 cells assessed as reduction of NO production after 24 hrs
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 265.22, ALogP 1.32, HBA 6, HBD 0, PSA 95.74, QED 0.2
Compound (SMILES): COC(=O)C(=Cc1cccc(F)c1)C(=O)OC
InChIKey: MWQHCGHNOACJDC-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of TLR4 in LPS-stimulated mouse RAW264.7 cells assessed as reduction of NO production after 24 hrs
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 238.21, ALogP 1.56, HBA 4, HBD 0, PSA 52.6, QED 0.35
Compound (SMILES): COC(=O)C(=Cc1cccc(OC)c1)C(=O)OC
InChIKey: RTGQDYACRLXHQT-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of TLR4 in LPS-stimulated mouse RAW264.7 cells assessed as reduction of NO production after 24 hrs
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 250.25, ALogP 1.42, HBA 5, HBD 0, PSA 61.83, QED 0.35
Compound (SMILES): O=C(O)C(=Cc1ccccc1[N+](=O)[O-])C(=O)O
InChIKey: PWOSYAXUKPDKHQ-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of TLR4 in LPS-stimulated mouse RAW264.7 cells assessed as reduction of NO production after 24 hrs
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 237.17, ALogP 1.15, HBA 4, HBD 2, PSA 117.74, QED 0.27
Compound (SMILES): O=C(O)C(=Cc1ccccc1F)C(=O)O
InChIKey: HIUDSMINTKTCRH-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of TLR4 in LPS-stimulated mouse RAW264.7 cells assessed as reduction of NO production after 24 hrs
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 210.16, ALogP 1.38, HBA 2, HBD 2, PSA 74.6, QED 0.45
Compound (SMILES): O=C(O)C(=Cc1ccccc1)C(=O)O
InChIKey: KXTAOXNYQGASTA-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of TLR4 in LPS-stimulated mouse RAW264.7 cells assessed as reduction of NO production after 24 hrs
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 192.17, ALogP 1.24, HBA 2, HBD 2, PSA 74.6, QED 0.43
Compound (SMILES): COc1ccc(C=C(C(=O)O)C(=O)O)cc1
InChIKey: QYXHQRJWUMDWGJ-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of TLR4 in LPS-stimulated mouse RAW264.7 cells assessed as reduction of NO production after 24 hrs
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 222.2, ALogP 1.25, HBA 3, HBD 2, PSA 83.83, QED 0.45
Compound (SMILES): COC(=O)C(=CC1CCCCC1)C(=O)OC
InChIKey: BHXIMVYAOCEUAI-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of TLR4 in LPS-stimulated mouse RAW264.7 cells assessed as reduction of NO production after 24 hrs
Measurement: IC50 = 78200 nM (pChEMBL 4.110000133514404)
Descriptors: MW 226.27, ALogP 1.84, HBA 4, HBD 0, PSA 52.6, QED 0.32
Compound (SMILES): COC(=O)C(Cc1ccccc1[N+](=O)[O-])C(=O)OC
InChIKey: JTPCEKIPDRPTRV-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of TLR4 in LPS-stimulated mouse RAW264.7 cells assessed as reduction of NO production after 24 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 267.24, ALogP 1.1, HBA 6, HBD 0, PSA 95.74, QED 0.34
Compound (SMILES): COC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIKey: VKKNUVQQEHKTCG-VOTSOKGWSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of TLR4 in LPS-stimulated mouse RAW264.7 cells assessed as reduction of NO production after 24 hrs
Measurement: IC50 = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 207.19, ALogP 1.78, HBA 4, HBD 0, PSA 69.44, QED 0.33
Compound (SMILES): CCCN(CC[C@H]1CC[C@H](NC(=O)/C=C/c2ccc(F)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: QIORKLNTVABBFI-PEUJXIMGSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]-R(+)-7-OHDPAT from dopamine D3 receptor in rat brain homogenates
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 484.69, ALogP 5.21, HBA 5, HBD 2, PSA 71.25, QED 0.48
Compound (SMILES): CCCN(CC[C@H]1CC[C@H](NC(=O)/C=C/c2cccc(F)c2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: CKPPVPZIQPUOLD-ADKBKRCKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]-R(+)-7-OHDPAT from dopamine D3 receptor in rat brain homogenates
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 484.69, ALogP 5.21, HBA 5, HBD 2, PSA 71.25, QED 0.48
Compound (SMILES): CCCN(CC[C@H]1CC[C@H](NC(=O)/C=C/c2ccccc2F)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: ZKLBUJICCUTCQT-NBUOUWOGSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]-R(+)-7-OHDPAT from dopamine D3 receptor in rat brain homogenates
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 484.69, ALogP 5.21, HBA 5, HBD 2, PSA 71.25, QED 0.48
Compound (SMILES): CCCN(CC[C@H]1CC[C@H](NC(=O)/C=C/c2ccc(Cl)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: CWHLKNIMZVMLBW-PEUJXIMGSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]-R(+)-7-OHDPAT from dopamine D3 receptor in rat brain homogenates
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 501.14, ALogP 5.73, HBA 5, HBD 2, PSA 71.25, QED 0.43
Compound (SMILES): CCCN(CC[C@H]1CC[C@H](NC(=O)/C=C/c2cccc(Cl)c2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: VNECJHUOTODQFT-ADKBKRCKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]-R(+)-7-OHDPAT from dopamine D3 receptor in rat brain homogenates
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 501.14, ALogP 5.73, HBA 5, HBD 2, PSA 71.25, QED 0.43
Compound (SMILES): CCCN(CC[C@H]1CC[C@H](NC(=O)/C=C/c2ccccc2Cl)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: QWLHEHXPFJNIBM-NBUOUWOGSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]-R(+)-7-OHDPAT from dopamine D3 receptor in rat brain homogenates
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 501.14, ALogP 5.73, HBA 5, HBD 2, PSA 71.25, QED 0.43
Compound (SMILES): CCCN(CC[C@H]1CC[C@H](NC(=O)/C=C/c2ccc(OC)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: ZRAZWNOVVOLLLN-SRSMMLOWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]-R(+)-7-OHDPAT from dopamine D3 receptor in rat brain homogenates
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 496.72, ALogP 5.08, HBA 6, HBD 2, PSA 80.48, QED 0.45
Compound (SMILES): CCCN(CC[C@H]1CC[C@H](NC(=O)/C=C/c2cccc(OC)c2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: GIWAUSFMKLRKBN-ZRJFIBTNSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]-R(+)-7-OHDPAT from dopamine D3 receptor in rat brain homogenates
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 496.72, ALogP 5.08, HBA 6, HBD 2, PSA 80.48, QED 0.45
Compound (SMILES): CCCN(CC[C@H]1CC[C@H](NC(=O)/C=C/c2ccccc2OC)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: RTZXDWJBNNRLSB-JQRKSPEWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]-R(+)-7-OHDPAT from dopamine D3 receptor in rat brain homogenates
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 496.72, ALogP 5.08, HBA 6, HBD 2, PSA 80.48, QED 0.45
Compound (SMILES): CCCN(CC[C@H]1CC[C@H](NC(=O)c2ccc3ccccc3n2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: URTVZPITOYKHSO-BVSLBCMMSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]-R(+)-7-OHDPAT from dopamine D3 receptor in rat brain homogenates
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 491.71, ALogP 5.22, HBA 6, HBD 2, PSA 84.14, QED 0.45
Compound (SMILES): CCCN(CC[C@H]1CC[C@H](NC(=O)c2cccc3ncccc23)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: OEWFPGBVQIGQBF-ACRUOGEOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]-R(+)-7-OHDPAT from dopamine D3 receptor in rat brain homogenates
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 491.71, ALogP 5.22, HBA 6, HBD 2, PSA 84.14, QED 0.45
Compound (SMILES): CCCN(CC[C@H]1CC[C@H](NC(=O)c2cccc3cnccc23)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: ODPTVLHWUJHWBA-BVSLBCMMSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]-R(+)-7-OHDPAT from dopamine D3 receptor in rat brain homogenates
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 491.71, ALogP 5.22, HBA 6, HBD 2, PSA 84.14, QED 0.45
Compound (SMILES): CCCN(CC[C@H]1CC[C@H](NC(=O)c2ccccc2-n2cccn2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: IOWJEFMCFLFACC-FKBYEOEOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]-R(+)-7-OHDPAT from dopamine D3 receptor in rat brain homogenates
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 506.72, ALogP 4.86, HBA 7, HBD 2, PSA 89.07, QED 0.43
Compound (SMILES): CCCN(CC[C@H]1CC[C@H](NC(=O)c2ccc(-n3ccnc3)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: KABYKDITVKFREO-SSPYTLHUSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]-R(+)-7-OHDPAT from dopamine D3 receptor in rat brain homogenates
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 506.72, ALogP 4.86, HBA 7, HBD 2, PSA 89.07, QED 0.43
Compound (SMILES): CCCN(CC[C@H]1CC[C@H](NC(=O)c2cccc(-n3cncn3)c2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: INRXMVVMGAIZEZ-BVSLBCMMSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]-R(+)-7-OHDPAT from dopamine D3 receptor in rat brain homogenates
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 507.71, ALogP 4.25, HBA 8, HBD 2, PSA 101.96, QED 0.45
Compound (SMILES): CCCN(CC[C@H]1CC[C@H](NC(=O)c2cccc(-n3ccnc3)c2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: MHQLVGRHRBIVLJ-SSPYTLHUSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]-R(+)-7-OHDPAT from dopamine D3 receptor in rat brain homogenates
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 506.72, ALogP 4.86, HBA 7, HBD 2, PSA 89.07, QED 0.43
Compound (SMILES): CCCN(CC[C@H]1CC[C@H](NC(=O)c2ccc(-n3cccn3)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: SRIOVTLVWZUBRH-SSPYTLHUSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]-R(+)-7-OHDPAT from dopamine D3 receptor in rat brain homogenates
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 506.72, ALogP 4.86, HBA 7, HBD 2, PSA 89.07, QED 0.43
Compound (SMILES): CCCN(CC[C@H]1CC[C@H](NC(=O)c2ccc(-n3cncn3)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: VWGSNKFRDJKCBK-RRPUWOKSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]-R(+)-7-OHDPAT from dopamine D3 receptor in rat brain homogenates
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 507.71, ALogP 4.25, HBA 8, HBD 2, PSA 101.96, QED 0.45
Compound (SMILES): CCCN(CC[C@H]1CC[C@H](NC(=O)c2ccc(-c3noc(C)n3)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: RDZQEXLULSCTRR-VJBMBRPKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]-R(+)-7-OHDPAT from dopamine D3 receptor in rat brain homogenates
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 522.72, ALogP 5.03, HBA 8, HBD 2, PSA 110.17, QED 0.41
Compound (SMILES): CCCN(CC[C@H]1CC[C@H](NC(=O)c2ccc(-c3noc(CC)n3)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: PRRBNWQYWZGKTJ-VJBMBRPKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]-R(+)-7-OHDPAT from dopamine D3 receptor in rat brain homogenates
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 536.75, ALogP 5.29, HBA 8, HBD 2, PSA 110.17, QED 0.36
Compound (SMILES): CC(C)CC(C(=O)O)c1cc(Cl)c(OCC2CC2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: GTSGYOURKJMREN-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 in human HEK293 cells
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 440.89, ALogP 7.03, HBA 2, HBD 1, PSA 46.53, QED 0.48
Compound (SMILES): CC(C)CC(C(=O)O)c1cc(Cl)c(OCC2CC2)c(-c2ccc3nonc3c2)c1
InChIKey: LDJKPCMRFDZALX-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 in human HEK293 cells
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 414.89, ALogP 5.55, HBA 5, HBD 1, PSA 85.45, QED 0.52
Compound (SMILES): CCN(CC)c1ccc(Nc2nc(-c3ccc(-n4ccnc4)cc3)cs2)c(C)c1
InChIKey: ZAYVDODIKJTELC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 18 to 22 hrs by sandwich ELISA
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 403.56, ALogP 5.89, HBA 6, HBD 1, PSA 45.98, QED 0.42
Compound (SMILES): CCc1cc(Nc2nc(-c3ccc(-n4cnc(C)c4)c(F)c3)cs2)c(C)cc1C
InChIKey: WDEKUGNKKOGFOA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells assessed as reduction in amyloidbeta42 level measured for 18 hrs by ELISA analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 406.53, ALogP 6.37, HBA 5, HBD 1, PSA 42.74, QED 0.42
Compound (SMILES): COc1ccccc1OCC(=O)Nc1nc(-c2ccc(C)cc2)n[nH]1
InChIKey: BOAOVUXOZUXRMJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]DPCPX from human A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 338.37, ALogP 2.81, HBA 5, HBD 2, PSA 89.13, QED 0.72
Compound (SMILES): Cc1ccc(-c2n[nH]c(NC(=O)COc3ccccc3)n2)cc1
InChIKey: XAVFFESIMYECCM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of human A1 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 308.34, ALogP 2.8, HBA 4, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): Cc1cccc(-c2n[nH]c(NC(=O)C(C)Oc3ccccc3)n2)c1
InChIKey: NJWVJCAQDXGCGY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human A2A adenosine receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 322.37, ALogP 3.19, HBA 4, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): Cc1cccc(-c2n[nH]c(NC(=O)[C@@H](C)Oc3ccccc3)n2)c1
InChIKey: NJWVJCAQDXGCGY-CYBMUJFWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human A2A adenosine receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 322.37, ALogP 3.19, HBA 4, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): Cc1ccc(O[C@H](C)C(=O)Nc2nc(-c3ccco3)n[nH]2)cc1
InChIKey: LMCZUAPFTBXLOQ-LLVKDONJSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]DPCPX from human A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 312.33, ALogP 2.78, HBA 5, HBD 2, PSA 93.04, QED 0.76
Compound (SMILES): CC(=O)Nc1nc(-c2ccccc2)n[nH]1
InChIKey: XUSGPWZOTDRMIP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]DPCPX from human A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 202.22, ALogP 1.43, HBA 3, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): CCC(=O)Nc1nc(-c2ccccc2)n[nH]1
InChIKey: XKVQBJSJLKDYSE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human A2A adenosine receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 216.24, ALogP 1.82, HBA 3, HBD 2, PSA 70.67, QED 0.82
Compound (SMILES): CCCC(=O)Nc1nc(-c2ccccc2)n[nH]1
InChIKey: RNBOADGNRXNEPF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of human A1 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 230.27, ALogP 2.21, HBA 3, HBD 2, PSA 70.67, QED 0.85
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)n[nH]1)C1CCCO1
InChIKey: YHMRHZJMVHSYBP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of human A1 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 258.28, ALogP 1.59, HBA 4, HBD 2, PSA 79.9, QED 0.88
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)n[nH]1)c1ccccc1
InChIKey: ZNIQLYYOYYLSEW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of human A1 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 264.29, ALogP 2.72, HBA 3, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(-c3ccccc3)n[nH]2)cc1
InChIKey: MBOGPSXWWGOALR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of human A1 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 278.32, ALogP 3.03, HBA 3, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)n[nH]1)c1ccc(Cl)cc1
InChIKey: OSWPTXKPJKLFMB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human A2A adenosine receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 298.73, ALogP 3.38, HBA 3, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): COc1ccccc1C(=O)Nc1nc(-c2ccccc2)n[nH]1
InChIKey: BBOMCJYSCNFBOB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of human A1 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 294.31, ALogP 2.73, HBA 4, HBD 2, PSA 79.9, QED 0.78
Compound (SMILES): COc1ccccc1NC(=O)Nc1nc(-c2ccccc2)n[nH]1
InChIKey: FSGLHDPNBSOZED-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human A2A adenosine receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 309.33, ALogP 3.12, HBA 4, HBD 3, PSA 91.93, QED 0.69
Compound (SMILES): COc1ccc(CC(=O)Nc2nc(-c3ccccc3)n[nH]2)cc1
InChIKey: CSTYQIWGSKTVDI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human A2A adenosine receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 308.34, ALogP 2.66, HBA 4, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): CN1C(=N)N[C@](C)(c2cccc(-c3cccc(C#N)c3)c2)CC1=O
InChIKey: NJLBQDBNTWRZTM-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by FRET assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 318.38, ALogP 2.83, HBA 3, HBD 2, PSA 79.98, QED 0.89
Compound (SMILES): CN1C(=N)N[C@](C)(c2cccc(-c3cccnc3)c2)CC1=O
InChIKey: UXSBRZQVDSXACZ-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APPswe/lon assessed as inhibition of amyloid beta-40 production
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 294.36, ALogP 2.35, HBA 3, HBD 2, PSA 69.08, QED 0.89
Compound (SMILES): COc1cccc(-c2cccc([C@]3(c4ccccc4)CC(=O)N(C)C(=N)N3)c2)c1
InChIKey: HWRRBABUUNBUPZ-XMMPIXPASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by FRET assay
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 385.47, ALogP 3.99, HBA 3, HBD 2, PSA 65.42, QED 0.71
Compound (SMILES): CN1C(=N)N[C@](c2ccccc2)(c2cccc(-c3cccc(C#N)c3)c2)CC1=O
InChIKey: RIHJGEZLYBHKQM-XMMPIXPASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by FRET assay
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 380.45, ALogP 3.86, HBA 3, HBD 2, PSA 79.98, QED 0.72
Compound (SMILES): CN1C(=N)N[C@](c2ccccc2)(c2cccc(-c3cccnc3)c2)CC1=O
InChIKey: AVQWTIHWFVYYEK-JOCHJYFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by FRET assay
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 356.43, ALogP 3.38, HBA 3, HBD 2, PSA 69.08, QED 0.76
Compound (SMILES): CN1C(=N)N[C@](C)(c2cc(-c3cccc(C#N)c3)cs2)CC1=O
InChIKey: MLNWGLXMDFUREO-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by FRET assay
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 324.41, ALogP 2.89, HBA 4, HBD 2, PSA 79.98, QED 0.89
Compound (SMILES): CN1C(=N)N[C@](C)(c2ccc(-c3cccc(C#N)c3)s2)CC1=O
InChIKey: DVRHLQBEXRCOIC-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by FRET assay
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 324.41, ALogP 2.89, HBA 4, HBD 2, PSA 79.98, QED 0.89
Compound (SMILES): CN1C(=N)N[C@](C)(c2csc(-c3cccc(C#N)c3)c2)CC1=O
InChIKey: UZXJHBDQSPCDPL-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by FRET assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 324.41, ALogP 2.89, HBA 4, HBD 2, PSA 79.98, QED 0.89
Compound (SMILES): CC#Cc1cncc(-c2csc([C@]3(C)CC(=O)N(C)C(=N)N3)c2)c1
InChIKey: IKFZEHQGULJMKI-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by FRET assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 338.44, ALogP 2.78, HBA 4, HBD 2, PSA 69.08, QED 0.83
Compound (SMILES): CSCCCCN=C=S
InChIKey: IHQDGXUYTSZGOG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Activation of human TRPA1 expressed in TREx-HEK cells by Fluo-4 AM dye-based Ca2+ imaging assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 161.29, ALogP 2.23, HBA 3, HBD 0, PSA 12.36, QED 0.35
Compound (SMILES): C[C@@H](NC(=O)Cc1ccc(N2CC[C@H](F)C2)cc1)c1ccc(OCC(F)(F)F)cn1
InChIKey: KFOJVPUYEZVTSM-ZBFHGGJFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3S]MK499 from human ERG in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.43, ALogP 3.99, HBA 4, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): Cc1ncoc1-c1ccc(CC(=O)N[C@H](C)c2ccc(OCC(F)(F)F)cn2)cc1
InChIKey: KQKOQYVVBIYAKK-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3S]MK499 from human ERG in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.4, ALogP 4.41, HBA 5, HBD 1, PSA 77.25, QED 0.61
Compound (SMILES): C[C@@H](NC(=O)Cc1ccc(-c2cnn3ncccc23)cc1)c1ccc(OCC(F)(F)F)cn1
InChIKey: DUFFIOALCYNCEY-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3S]MK499 from human ERG in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 455.44, ALogP 4.15, HBA 6, HBD 1, PSA 81.41, QED 0.45
Compound (SMILES): Cc1nccnc1-c1ccc(CC(=O)N[C@H](C)c2ccc(OCC(F)(F)F)cn2)cc1
InChIKey: OURCOVUGQRXRTE-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3S]MK499 from human ERG in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 430.43, ALogP 4.21, HBA 5, HBD 1, PSA 77, QED 0.61
Compound (SMILES): CCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(-c3ccccn3)c(=O)n(C3CCCC3)c1)CC1(CCC1)O2
InChIKey: WRITUJLAWAHZDW-QGBCWPEESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 646.83, ALogP 6.33, HBA 7, HBD 3, PSA 105.48, QED 0.18
Compound (SMILES): CCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(C)=O)CC1(CCC1)O2
InChIKey: KSNAUJWJCQKJBU-KMDXXIMOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 422.57, ALogP 3.69, HBA 4, HBD 3, PSA 70.59, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ccc(CC(C)(C)C)cc21
InChIKey: RMBVKNPBTRNOPG-KKUQBAQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 464.65, ALogP 4.72, HBA 4, HBD 3, PSA 70.59, QED 0.53
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: PSUGQZDSIJNGJX-CCDWMCETSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 465.64, ALogP 4.11, HBA 5, HBD 3, PSA 83.48, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1F)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: ZAJKCLUZHUAIIX-CCDWMCETSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 483.63, ALogP 4.25, HBA 5, HBD 3, PSA 83.48, QED 0.52
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(Cl)cc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: DOUDLQBZEIQPDX-CCDWMCETSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 500.08, ALogP 4.77, HBA 5, HBD 3, PSA 83.48, QED 0.49
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OC(F)(F)F)cc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: VOPNGBLDZXPEHL-CCDWMCETSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 549.63, ALogP 5.01, HBA 6, HBD 3, PSA 92.71, QED 0.41
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccc(OC4CCN(C5CCC5)CC4)cc3)CC2)cc1
InChIKey: YLMVVEDAZPUKCY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 497.66, ALogP 3.45, HBA 6, HBD 0, PSA 70.16, QED 0.61
Compound (SMILES): CC1(C)CCCN(CCCOc2ccc(C3CCN(C(=O)c4ccc(CCC(=O)O)c5ccccc45)CC3)cc2)C1
InChIKey: UZFUMFWJEGINFP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 556.75, ALogP 6.77, HBA 4, HBD 1, PSA 70.08, QED 0.28
Compound (SMILES): CC(C)N1CCCN(C(=O)C2CCN(c3ccc(C(F)(F)F)nc3)CC2)CC1
InChIKey: AHHPKVQYHXNBQN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-Methylhistamine from human recombinant H3 receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 398.47, ALogP 3.26, HBA 4, HBD 0, PSA 39.68, QED 0.78
Compound (SMILES): CCN(CC)CCOc1ccc(CN2CCC(C3CCN(Cc4ccc(C(=O)NC(C)C)cc4)CC3)CC2)cc1
InChIKey: RXWSDELIXSDNSN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Binding affinity to guinea pig histamine H3 receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 548.82, ALogP 5.67, HBA 5, HBD 1, PSA 48.05, QED 0.35
Compound (SMILES): COc1nc(Nc2cccc3c2nc(-c2ccc(F)cc2)n3C)ccc1-n1cnc(C)c1
InChIKey: ZQYDYFCAHHBFKE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 428.47, ALogP 5.02, HBA 7, HBD 1, PSA 69.79, QED 0.43
Compound (SMILES): CC#Cc1cncc(-c2ccc([C@]3(C)CC(=O)N(C)C(=N)N3)s2)c1
InChIKey: UGDBWUJFNMDDPJ-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by FRET assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 338.44, ALogP 2.78, HBA 4, HBD 2, PSA 69.08, QED 0.83
Compound (SMILES): CC#Cc1cncc(-c2cc([C@]3(C)CC(=O)N(C)C(=N)N3)cs2)c1
InChIKey: ZDAZONGVCHDCDF-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by FRET assay
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 338.44, ALogP 2.78, HBA 4, HBD 2, PSA 69.08, QED 0.83
Compound (SMILES): CC#Cc1cncc(-c2cc(Cl)c([C@]3(C)CC(=O)N(C)C(=N)N3)s2)c1
InChIKey: IJYPXSRDUPWKPB-SFHVURJKSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human recombinant BACE2 by FRET assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 372.88, ALogP 3.44, HBA 4, HBD 2, PSA 69.08, QED 0.79
Compound (SMILES): CC#Cc1cncc(-c2cc([C@]3(C)CC(=O)N(C)C(=N)N3)c(Cl)s2)c1
InChIKey: BIJGCEOIVVAQBS-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by FRET assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 372.88, ALogP 3.44, HBA 4, HBD 2, PSA 69.08, QED 0.79
Compound (SMILES): Cn1nc(-c2ccc3c(c2)OCO3)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: FEQRWFABERLIOV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2alpha2 using GST-c-jun (1 to 221) as substrate preincubated for 30 mins before [gamma-32P]-ATP addition measured after 10 mins by liquid scintillation counting in presence of 100 units/mL of catalase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 313.27, ALogP -0.23, HBA 9, HBD 0, PSA 101.13, QED 0.61
Compound (SMILES): C[C@@H]1[C@H](C)[C@@H](c2ccc3c(c2)OCO3)O[C@@H]1c1ccc2c(c1)OCO2
InChIKey: QFUXQRHAJWXPGP-YLYZPZNOSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2alpha2 using GST-c-jun (1 to 221) as substrate preincubated for 30 mins before [gamma-32P]-ATP addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 340.38, ALogP 4.23, HBA 5, HBD 0, PSA 46.15, QED 0.82
Compound (SMILES): N=C1NC2C(/N=N/c3ccc(Br)cc3)C(=N)NN2c2[nH][nH]c(=N)c21
InChIKey: XFESENCNLKPNLM-FMQUCBEESA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2alpha2 using GST-c-jun (1 to 221) as substrate preincubated for 30 mins before [gamma-32P]-ATP addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 389.22, ALogP 1.29, HBA 6, HBD 7, PSA 155.15, QED 0.39
Compound (SMILES): COc1ccc(-c2nnc3sc4c5ccccc5ccc4n23)cc1
InChIKey: HLIMLOCFQJDVDJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2alpha2 using GST-c-jun (1 to 221) as substrate preincubated for 30 mins before [gamma-32P]-ATP addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 331.4, ALogP 4.77, HBA 5, HBD 0, PSA 39.42, QED 0.47
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCCN3CCCN(C(=O)[C@@H](Cc4cscn4)NC(=O)c4ccco4)CC3)cc2)cc1
InChIKey: ZZPXXWARRVDGQK-GDLZYMKVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 583.71, ALogP 4.62, HBA 8, HBD 1, PSA 111.7, QED 0.26
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(-c3cn[nH]c3)ccc2o1
InChIKey: DATDVQKGDSNVRT-CYBMUJFWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to rat cortical histamine H3 receptor
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 295.39, ALogP 3.85, HBA 3, HBD 1, PSA 45.06, QED 0.79
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2cc(-n3ncccc3=O)ccc2c1
InChIKey: YBHLETUAEBDXIP-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 333.44, ALogP 3.41, HBA 4, HBD 0, PSA 38.13, QED 0.73
Compound (SMILES): CCNC(=O)[C@H]1C[C@@](F)(c2ccc(CN3CCCC3)c(F)c2)C1
InChIKey: SXMBKHYDZOCBMT-PPUGGXLSSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity at rat histamine H3 receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP release pretreated 10 mins prior forskolin stimulation measured after 4.5 hrs by spectrofluorimetric analysis
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 322.4, ALogP 3.13, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): COc1nc(/C=C/c2nc3n(n2)CCC[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1
InChIKey: SSGLBUGNISHUAO-RDELFYGPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of human gamma-secretase assessed as reduction in amyloidbeta42 level in plasma by ELISA analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 480.49, ALogP 5.29, HBA 7, HBD 0, PSA 70.65, QED 0.39
Compound (SMILES): COc1cc(Nc2cccn([C@@H](C)c3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1
InChIKey: YAWFYGTVVURIHY-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 418.47, ALogP 4.84, HBA 6, HBD 1, PSA 61.08, QED 0.49
Compound (SMILES): COc1cc(Nc2cccn3cc(-c4ccc(F)cc4)nc23)ccc1-n1cnc(C)c1
InChIKey: FWRMNWUEZKGFJK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 413.46, ALogP 5.39, HBA 6, HBD 1, PSA 56.38, QED 0.42
Compound (SMILES): COc1cc(Nc2cccc3c2nc(-c2ccc(F)cc2)n3C)ccc1-n1cnc(C)c1
InChIKey: CBZHFCPGQAUEJE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide to human ERG expressed in HEK293 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 427.48, ALogP 5.63, HBA 6, HBD 1, PSA 56.9, QED 0.4
Compound (SMILES): CC(=O)N[C@@H](Cc1cccc(C(F)(F)F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: FYUUNYNZWADHLV-CCDWMCETSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 533.64, ALogP 5.13, HBA 5, HBD 3, PSA 83.48, QED 0.44
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(F)cc1F)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: AAHFBZODUHKGBC-CCDWMCETSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 501.62, ALogP 4.39, HBA 5, HBD 3, PSA 83.48, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(F)c(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: KVLZAJQNNNTHPD-CCDWMCETSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 501.62, ALogP 4.39, HBA 5, HBD 3, PSA 83.48, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(F)c(C)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: NHIPWBOQIBZBNP-KKUQBAQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 497.66, ALogP 4.56, HBA 5, HBD 3, PSA 83.48, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(F)c(C(F)(F)F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: MYTVXNHBRORZBI-CCDWMCETSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 551.63, ALogP 5.27, HBA 5, HBD 3, PSA 83.48, QED 0.39
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(F)c(OC(F)(F)F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: PIKUTRPQMRVSAL-KMDXXIMOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 567.62, ALogP 5.15, HBA 6, HBD 3, PSA 92.71, QED 0.36
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(F)c(C#N)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: YRBNTISLTUJTJI-KKUQBAQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 508.64, ALogP 4.13, HBA 6, HBD 3, PSA 107.27, QED 0.5
Compound (SMILES): COc1cc(C[C@H](NC(C)=O)[C@H](O)CN[C@H]2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)ccc1F
InChIKey: DTZPIFYDDLMENC-CCDWMCETSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 513.65, ALogP 4.26, HBA 6, HBD 3, PSA 92.71, QED 0.46
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(C)c(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: SAHAOYKXDZOYLC-KKUQBAQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 497.66, ALogP 4.56, HBA 5, HBD 3, PSA 83.48, QED 0.5
Compound (SMILES): COc1ccc(C[C@H](NC(C)=O)[C@H](O)CN[C@H]2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)cc1F
InChIKey: RSABACCPSRMLRM-CCDWMCETSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 513.65, ALogP 4.26, HBA 6, HBD 3, PSA 92.71, QED 0.46
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2c(C)cc(NC(=O)COCC(=O)NCCCCCNC(=O)COCC(=O)N[C@@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)cc2C)cc1.Cl
InChIKey: VFWCHEVUIOLGKL-PVDQMAJASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]-DPDPE from mouse DOR expressed in HEK293 cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1032.29
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2c(C)cc(NC(=O)COCC(=O)NCCCCCNC(=O)COCC(=O)NC)cc2C)cc1.Cl
InChIKey: VHQPEXKNVPFRRE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]-DPDPE from mouse DOR expressed in HEK293 cells
Measurement: Ki = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 720.91, ALogP 3.09, HBA 8, HBD 5, PSA 167.2, QED 0.13