lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1cccc(F)c1
InChIKey: SKXHWQQEKOCFTE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards rat serotonin transporter (SERT)
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 446.57, ALogP 4.82, HBA 4, HBD 0, PSA 32.78, QED 0.42
Compound (SMILES): O=C(CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: OSLVNNRVAWCDKE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against Serotonin transporter (SERT) labelled with [125I]RTI-55 in rat.
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 464.56, ALogP 4.96, HBA 4, HBD 0, PSA 32.78, QED 0.4
Compound (SMILES): OC(CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccccc1
InChIKey: PSBXDOYFPJDNNH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against Serotonin transporter (SERT) labelled with [125I]RTI-55 in rat.
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 430.59, ALogP 4.53, HBA 4, HBD 1, PSA 35.94, QED 0.51
Compound (SMILES): O=C(CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccc(Br)cc1
InChIKey: QHFTUSNJOFCBSQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards rat serotonin transporter (SERT)
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 543.45, ALogP 5.72, HBA 4, HBD 0, PSA 32.78, QED 0.31
Compound (SMILES): O=C(CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccc(Br)cc1
InChIKey: VHTSWEQHQDCFER-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards rat serotonin transporter (SERT)
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 507.47, ALogP 5.45, HBA 4, HBD 0, PSA 32.78, QED 0.34
Compound (SMILES): CCOC(=O)C1=C(c2ccc(-n3c(C)nc4cnccc43)cc2)NC(C)=C(C(=O)Nc2ccccn2)C1c1ccccc1Cl
InChIKey: ODRYSCQFUGFOSU-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Displacement of [3H]ligand from platelet activating factor (PAF) receptor in rabbit platelets
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 605.1, ALogP 6.35, HBA 8, HBD 2, PSA 111.03, QED 0.21
Compound (SMILES): CC(C)c1ccccc1COc1ccc(S(=O)(=O)N2C[C@H](O)CC[C@@H]2C(=O)NO)cc1
InChIKey: XMCYAYXTCCGUCU-DYESRHJHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha release was determined in LPS-stimulated human whole blood assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 448.54, ALogP 2.41, HBA 6, HBD 3, PSA 116.17, QED 0.44
Compound (SMILES): CCc1ccccc1COc1ccc(S(=O)(=O)N2C[C@H](O)CC[C@@H]2C(=O)NO)cc1
InChIKey: XXUCOZXCPFTGGY-YLJYHZDGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha release was determined in LPS-stimulated human whole blood assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 434.51, ALogP 1.85, HBA 6, HBD 3, PSA 116.17, QED 0.45
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCC(c2ccc(F)cc2)C1
InChIKey: LIWHJGHRCCCSFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity against 5-HT2A receptor of rat cerebral cortex using [3H]ketanserin
Measurement: Ki > 367 nM (pChEMBL 6.434999942779541)
Descriptors: MW 402.49, ALogP 3.24, HBA 4, HBD 0, PSA 57.69, QED 0.7
Compound (SMILES): Nc1ncnc2c1ncn2C1OC(C(=O)NC2CC2)C(O)C1O
InChIKey: MYNRELUCFAQMFC-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  0.0241 nM (pChEMBL 10.618000030517578)
Descriptors: MW 320.31, ALogP -1.69, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: BIXYYZIIJIXVFW-UUOKFMHZSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 301.69, ALogP -1.33, HBA 9, HBD 4, PSA 139.54, QED 0.5
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1nc(-c2cccc(O)c2)cs1
InChIKey: KLVFDMVKNCAXRG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against Thrombin (no observable inhibition at this screening concentration)
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 347.49, ALogP 4.25, HBA 6, HBD 3, PSA 82.99, QED 0.37
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1nc(-c2ccccc2)cs1
InChIKey: HZNLMAXGKJQXSL-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of Human kidney cell urokinase
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 331.49, ALogP 4.54, HBA 5, HBD 2, PSA 62.76, QED 0.42
Compound (SMILES): NCCCCCOC[C@H]1O[C@@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2c[nH]cn2)C[C@@H]1OCc1ccccc1
InChIKey: WOIHTIAABRGFIJ-SYEZAVJTSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity for human receptor subtype hSSTR2
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 562.71, ALogP 4.88, HBA 7, HBD 3, PSA 116.64, QED 0.16
Compound (SMILES): OC1CCCCCC1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: GSPGDBDJPGSDCB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards rat serotonin transporter (SERT)
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 458.59, ALogP 4.63, HBA 4, HBD 1, PSA 35.94, QED 0.59
Compound (SMILES): O=C(NO)[C@H]1C[C@@H](O)CCN1S(=O)(=O)c1ccc(OCc2ccc(F)cc2)cc1
InChIKey: FCLQINRREQAAHO-MAUKXSAKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha release was determined in LPS-stimulated human whole blood assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 424.45, ALogP 1.42, HBA 6, HBD 3, PSA 116.17, QED 0.48
Compound (SMILES): OC(CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1cccs1
InChIKey: WNBGKICMSWKOCA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards rat serotonin transporter (SERT)
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 472.6, ALogP 4.87, HBA 5, HBD 1, PSA 35.94, QED 0.46
Compound (SMILES): OC(CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1cccs1
InChIKey: OQYPLENQYOPPFV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards rat serotonin transporter (SERT)
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 436.62, ALogP 4.6, HBA 5, HBD 1, PSA 35.94, QED 0.5
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCC(c2ccc(Cl)cc2)C1
InChIKey: IATFGLZNNVFTIY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity against 5-HT2A receptor of rat cerebral cortex using [3H]ketanserin
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 418.95, ALogP 3.75, HBA 4, HBD 0, PSA 57.69, QED 0.67
Compound (SMILES): O=C(NO)[C@H]1C[C@@H](O)CCN1S(=O)(=O)c1ccc(OCc2ccccc2F)cc1
InChIKey: MAHFPNFDBUALNZ-KBXCAEBGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha release was determined in LPS-stimulated human whole blood assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.45, ALogP 1.42, HBA 6, HBD 3, PSA 116.17, QED 0.48
Compound (SMILES): O=C(NO)[C@H]1C[C@@H](O)CCN1S(=O)(=O)c1ccc(OCc2cccc(Cl)c2)cc1
InChIKey: QUHKOMQMEHKSHH-MAUKXSAKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha release was determined in LPS-stimulated human whole blood assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 440.91, ALogP 1.94, HBA 6, HBD 3, PSA 116.17, QED 0.47
Compound (SMILES): CC(CC(=O)[C@@H](N)CCCCN)C(=O)NC(Cc1ccccc1)C(=O)O
InChIKey: NIMLXPSSVMNDFV-SIWZUTFBSA-N
Target: Aminopeptidase B (SINGLE PROTEIN), Rattus norvegicus
UniProt: O09175
Assay: Non-competitive inhibition of aminopeptidase B or arginyl aminopeptidase purified from rat liver; Ki value reporting the intercept effect(Kii)
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 363.46, ALogP 0.85, HBA 5, HBD 4, PSA 135.51, QED 0.41
Compound (SMILES): O=C1CCCC1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: WWVCDGBLRMRJOM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards rat serotonin transporter (SERT)
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 428.52, ALogP 4.06, HBA 4, HBD 0, PSA 32.78, QED 0.64
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O
InChIKey: VGGGPCQERPFHOB-RDBSUJKOSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity against Leukotriene A4 hydrolase from human leukocytes
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 308.38, ALogP 0.53, HBA 4, HBD 4, PSA 112.65, QED 0.56
Compound (SMILES): NC(N)=NCCC[C@H](N)C(=O)C[C@@H](Cc1ccccc1)C(=O)O
InChIKey: FQRLGZIGRMSTAX-OLZOCXBDSA-N
Target: Aminopeptidase B (SINGLE PROTEIN), Rattus norvegicus
UniProt: O09175
Assay: Inhibition of aminopeptidase B or arginyl aminopeptidase purified from rat liver
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 320.39, ALogP 0.27, HBA 4, HBD 4, PSA 144.79, QED 0.28
Compound (SMILES): CC(C)(C)c1ccc(/C(=C\CC(N)C(=O)[O-])c2ccc(F)cc2F)cc1.[Na+]
InChIKey: YBMFTHPNPYFTEI-QFHYWFJHSA-M
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: In vitro glycine reuptake inhibitory activity against glycine transporter type-1 isoform C (GlyT-1c) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]glycine.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.42, ALogP 4.5, HBA 2, HBD 2, PSA 63.32, QED 0.83
Compound (SMILES): O=C(NO)[C@H]1C[C@@H](O)CCN1S(=O)(=O)c1ccc(OCc2cccc(F)c2)cc1
InChIKey: GPJUMXDCOLWYIL-MAUKXSAKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha release was determined in LPS-stimulated human whole blood assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 424.45, ALogP 1.42, HBA 6, HBD 3, PSA 116.17, QED 0.48
Compound (SMILES): O[C@H](COc1ccccc1)CN1CCC(Oc2ccccc2)CC1
InChIKey: AXPMHZJZVFNEBY-KRWDZBQOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against cloned human D2 receptor transfected in CHO-K1 cells using [3H]- spiperone as radioligand.
Measurement: Ki = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 327.42, ALogP 2.97, HBA 4, HBD 1, PSA 41.93, QED 0.85
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1nc(-c2ccc(C)cc2)cs1
InChIKey: VLUCTQXBQVXUNP-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against serine protease urokinase-type plasminogen activator (microPa)
Measurement: Ki = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 345.52, ALogP 4.85, HBA 5, HBD 2, PSA 62.76, QED 0.4
Compound (SMILES): O=C1CCCC1CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: BEIBAKIVHPYFPP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards rat serotonin transporter (SERT)
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 392.54, ALogP 3.78, HBA 4, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): C[C@@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1
InChIKey: SGUAFYQXFOLMHL-UGSOOPFHSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 328.41, ALogP 2.14, HBA 4, HBD 4, PSA 95.58, QED 0.6
Compound (SMILES): O=C(NO)[C@H]1C[C@@H](O)CCN1S(=O)(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: ACEUKQZDNBIUHG-MAUKXSAKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against Matrix metalloprotease-1 was determined
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 406.46, ALogP 1.28, HBA 6, HBD 3, PSA 116.17, QED 0.49
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)NCC(COP(=O)([O-])OCC[N+](C)(C)C)OCC
InChIKey: QUVZKDZYEOYGKV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 550.76, ALogP 5.98, HBA 6, HBD 1, PSA 96.92, QED 0.08
Compound (SMILES): OC(COc1cccc2ccccc12)CN1CCC(Cc2ccccc2)CC1
InChIKey: CWNOZQXNGIIXDT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against cloned human D2 receptor transfected in CHO-K1 cells using [3H]- spiperone as radioligand.
Measurement: Ki = 1438 nM (pChEMBL 5.840000152587891)
Descriptors: MW 375.51, ALogP 4.53, HBA 3, HBD 1, PSA 32.7, QED 0.66
Compound (SMILES): Cc1ccccc1COc1ccc(S(=O)(=O)N2C[C@H](O)CC[C@@H]2C(=O)NO)cc1
InChIKey: RADBGCOAJQAKKE-VQIMIIECSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha release was determined in LPS-stimulated human whole blood assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 420.49, ALogP 1.59, HBA 6, HBD 3, PSA 116.17, QED 0.48
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCC(COP(=O)([O-])OCC[N+](C)(C)C)OCC
InChIKey: USUMXADKOISKIL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 522.71, ALogP 5.2, HBA 6, HBD 1, PSA 96.92, QED 0.1
Compound (SMILES): Cc1nc2cnccc2n1-c1ccc(OCc2cccc(/C=C/c3ccc4ccccc4n3)c2)cc1
InChIKey: YMZWYTFVCNGENW-PKNBQFBNSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Displacement of [3H]ligand from platelet activating factor (PAF) receptor in rabbit platelets
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 468.56, ALogP 7.03, HBA 5, HBD 0, PSA 52.83, QED 0.26
Compound (SMILES): N#Cc1ccccc1COc1ccc(S(=O)(=O)N2C[C@H](O)CC[C@@H]2C(=O)NO)cc1
InChIKey: PBIRCNBIZATFIL-VQIMIIECSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha release was determined in LPS-stimulated human whole blood assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 431.47, ALogP 1.16, HBA 7, HBD 3, PSA 139.96, QED 0.46
Compound (SMILES): N#Cc1cccc(COc2ccc(S(=O)(=O)N3C[C@H](O)CC[C@@H]3C(=O)NO)cc2)c1
InChIKey: VODMHORGCWILKX-VQIMIIECSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha release was determined in LPS-stimulated human whole blood assay
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 431.47, ALogP 1.16, HBA 7, HBD 3, PSA 139.96, QED 0.46
Compound (SMILES): O=C(NO)[C@H]1CC[C@@H](O)CN1S(=O)(=O)c1ccc(OCc2ccccc2C(F)(F)F)cc1
InChIKey: TVRQFUFQUOUOJG-RDTXWAMCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha release was determined in LPS-stimulated human whole blood assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 474.46, ALogP 2.3, HBA 6, HBD 3, PSA 116.17, QED 0.44
Compound (SMILES): NCCCCCOC[C@@H]1O[C@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIKey: XESWSTANEUBVSE-VMHWWVBCSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity for human receptor subtype hSSTR2
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 678.87, ALogP 7.35, HBA 7, HBD 2, PSA 97.19, QED 0.08
Compound (SMILES): NCCCCCOC[C@@H]1O[C@H](OCCc2c[nH]c3ccccc23)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIKey: XESWSTANEUBVSE-SRWPCTQNSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity for human receptor subtype hSSTR2
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 678.87, ALogP 7.35, HBA 7, HBD 2, PSA 97.19, QED 0.08
Compound (SMILES): NC(=O)/N=N/C(N)=O
InChIKey: XOZUGNYVDXMRKW-AATRIKPKSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of wild type recombinant human histone lysine methyltransferase GLP (951 to 1235 residues) expressed in Escherichia coli Rosetta BL21 DE3 PlysS using ARTKQTARKSTGGKA as substrate preincubated for 5 mins followed by substrate/SAM addition measured after 60 mins by MALDI-TOF MS analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 116.08, ALogP -0.4, HBA 2, HBD 2, PSA 110.9, QED 0.42
Compound (SMILES): COc1cc2c(Sc3cc(OC)c(OC)c(OC)c3)c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c2cc1OCc1ccccc1
InChIKey: UWDFQTODSZRCKT-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Affinity for human endothelin B receptor expressed in CHO-K1 cells.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 629.69, ALogP 6.88, HBA 10, HBD 1, PSA 106.84, QED 0.16
Compound (SMILES): Cc1nc2cnccc2n1-c1ccc(OCc2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)cc1
InChIKey: ZKHUZIGQNHJVGZ-WEVVVXLNSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Displacement of [3H]ligand from platelet activating factor (PAF) receptor in rabbit platelets
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 503.01, ALogP 7.68, HBA 5, HBD 0, PSA 52.83, QED 0.23
Compound (SMILES): NCCCCCOC[C@H]1O[C@@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2ccccc2)C[C@@H]1OCc1ccccc1
InChIKey: OTXSDJOFSVUWCT-FZCXESBVSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity for human receptor subtype hSSTR2
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 572.75, ALogP 6.16, HBA 6, HBD 2, PSA 87.96, QED 0.15
Compound (SMILES): O=C(NO)[C@H]1CC[C@@H](O)CN1S(=O)(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: GIGWICZCQGBJDH-CRAIPNDOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha release was determined in LPS-stimulated human whole blood assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 406.46, ALogP 1.28, HBA 6, HBD 3, PSA 116.17, QED 0.49
Compound (SMILES): COc1cccc2[nH]cc(CCN(C)C)c12
InChIKey: HFYHBTWTJDAYGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: Table 2: i. Prepare the assay buffer following the table below;Reagent ConcentrationTris 50 mMCaCl2  4 mMBSA 0.1% (w/v)Adjust pH to 7.4 followed by 0.2 μM sterile filtrationii. Preparation of 8 doses of reference and test compounds starting from 10 mM stock solution as requested by 5-fold serial dilutions with 100%;iii. Prepare (v/v) DMSO: a. Add 50 μl/well of 0.5% (v/v) PEI to UniFilter-96 GF/B plates. Seal the plates and incubate at 4° C. for 3 hrs; b. After incubation, wash the plates 3 times with ice-cold wash buffer (50 mM Tris, pH7.4);iv. Preparation of assay plates: a. Dilute cell membrane with assay buffer and add 330 μl/well to 96 round deep well plates to reach a concentration of 20 μg/well; b. Prepare 8 concentrations of reference or exemplary compounds of the application and add 110 μl/well to 96 round deep well plates; c. Dilute [3H]-ketanserin with assay buffer to 5 nM (5× final concentration) and add 110 μl/well to 96 round deep well plates.v. Centrifuge the plate at 1000 rpm for 30 secs and then agitate at 600 rpm, R.T. for 5 min.vi. Seal the plates and incubate the plate at 27° C. for 90 min.vii. Stop the incubation by vacuum filtration onto GF/B filter plates followed by 4 times washing with ice-cold wash buffer (50 mM Tris, pH7.4).viii. Dry the plates at 37° C. for 45 min.ix. Seal the filter plates and add 40 μl/well of scintillation cocktail.x. Read the plate by using a Microbeta2 microplate counter.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 218.3, ALogP 2.28, HBA 2, HBD 1, PSA 28.26, QED 0.85
Compound (SMILES): O[C@@H]1c2ccccc2CC[C@H]1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: JLRAWBWOQSHDSR-SVEHJYQDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards rat serotonin transporter (SERT)
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 492.61, ALogP 4.98, HBA 4, HBD 1, PSA 35.94, QED 0.48
Compound (SMILES): COc1ccc2c(c1)CCC(CN1CCN(CCOC(c3ccccc3)c3ccccc3)CC1)C2=O
InChIKey: SZHPVHIWUUOQFZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards rat serotonin transporter (SERT)
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 484.64, ALogP 4.86, HBA 5, HBD 0, PSA 42.01, QED 0.43
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2ccccc2)c2cncn2C)ccc1C#N
InChIKey: WNWCSJWUFYSYRF-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of Bovine geranylgeranyl transferase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 393.49, ALogP 5.57, HBA 4, HBD 0, PSA 50.84, QED 0.43
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: UDMBCSSLTHHNCD-KQYNXXCUSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of p60c-src expressed in chick embryo fibroblast
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 347.22, ALogP -1.86, HBA 10, HBD 5, PSA 186.07, QED 0.39
Compound (SMILES): O=C(NO)[C@H]1C[C@@H](O)CCN1S(=O)(=O)c1ccc(OCc2ccccc2-c2ccccc2)cc1
InChIKey: HLNRKJGRBAIQKZ-GBXCKJPGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha release was determined in LPS-stimulated human whole blood assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 482.56, ALogP 2.95, HBA 6, HBD 3, PSA 116.17, QED 0.35
Compound (SMILES): N#Cc1cccc(COc2ccc(S(=O)(=O)N3CC[C@H](O)C[C@@H]3C(=O)NO)cc2)c1
InChIKey: ZPGDUPIWHDBXOW-QFBILLFUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha release was determined in LPS-stimulated human whole blood assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 431.47, ALogP 1.16, HBA 7, HBD 3, PSA 139.96, QED 0.46
Compound (SMILES): COc1ccc2c(c1)CC[C@@H](CN1CCN(CCOC(c3ccccc3)c3ccccc3)CC1)[C@@H]2O
InChIKey: FSRMMAHULNGWDT-FIBWVYCGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards rat serotonin transporter (SERT)
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 486.66, ALogP 4.71, HBA 5, HBD 1, PSA 45.17, QED 0.47
Compound (SMILES): O=C(NO)[C@H]1CC[C@@H](O)CN1S(=O)(=O)c1ccc(OCc2cccc(C(F)(F)F)c2)cc1
InChIKey: HTWOMTYWAUKKSB-CRAIPNDOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha release was determined in LPS-stimulated human whole blood assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 474.46, ALogP 2.3, HBA 6, HBD 3, PSA 116.17, QED 0.44
Compound (SMILES): O=C(NO)[C@H]1CC[C@@H](O)CN1S(=O)(=O)c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1
InChIKey: DLEQDRFQHDSZFK-CRAIPNDOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha release was determined in LPS-stimulated human whole blood assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 474.46, ALogP 2.3, HBA 6, HBD 3, PSA 116.17, QED 0.44
Compound (SMILES): O=C1c2ccccc2CCC1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: GCZFLVUNYTXZNH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards rat serotonin transporter (SERT)
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 490.59, ALogP 5.13, HBA 4, HBD 0, PSA 32.78, QED 0.44
Compound (SMILES): COc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: NNGCXJPRHBHODU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]-spiperone from cloned human dopamine D3 receptor stably expressed in CHO cells
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 322.41, ALogP 2.89, HBA 4, HBD 1, PSA 44.39, QED 0.8
Compound (SMILES): Fc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: HNCAIEASLRMRKM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat Dopamine receptor D2 measured by displacement of the radioligand [3H]spiperone
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 310.38, ALogP 3.02, HBA 3, HBD 1, PSA 35.16, QED 0.81
Compound (SMILES): COc1cc2c(Sc3cc(OC)c(OC)c(OC)c3)c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c2cc1OC
InChIKey: GMNFTSXERCOCMB-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Affinity for human endothelin B receptor expressed in CHO-K1 cells.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 553.59, ALogP 5.31, HBA 10, HBD 1, PSA 106.84, QED 0.28
Compound (SMILES): Cn1cncc1CNc1ccc(C#N)c(-c2cccc3ccccc23)c1
InChIKey: SNIWQLOCIIZGJA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibitory activity against farnesyltransferase (FTase)
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 338.41, ALogP 4.72, HBA 4, HBD 1, PSA 53.64, QED 0.59
Compound (SMILES): COc1cccc(-c2csc(-c3cc(C(=N)N)sc3SC)n2)c1
InChIKey: HFUGBKCICWUZIJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against Thrombin (no observable inhibition at this screening concentration)
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.52, ALogP 4.55, HBA 6, HBD 2, PSA 71.99, QED 0.4
Compound (SMILES): N#Cc1ccc(COc2ccc(S(=O)(=O)N3CC[C@H](O)C[C@@H]3C(=O)NO)cc2)cc1
InChIKey: CLPSJCJXXQNCHD-QFBILLFUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha release was determined in LPS-stimulated human whole blood assay
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 431.47, ALogP 1.16, HBA 7, HBD 3, PSA 139.96, QED 0.46
Compound (SMILES): O[C@@H](CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1
InChIKey: GGUSQTSTQSHJAH-FQEVSTJZSA-N
Target: Glutamate (NMDA) receptor subunit zeta 1 (SINGLE PROTEIN), Sus scrofa
UniProt: O19067
Assay: Compound was tested for inhibition of [3H]MK-801 binding to N-methyl-D-aspartate glutamate receptor at NR2B subunit in high affinity fraction of porcine brain membranes
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 347.86, ALogP 4.47, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): O[C@@H]1c2ccccc2CC[C@H]1CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: QLLFHYHNTSTBKB-YTMVLYRLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards rat serotonin transporter (SERT)
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 456.63, ALogP 4.71, HBA 4, HBD 1, PSA 35.94, QED 0.53
Compound (SMILES): Cc1cccc(COc2ccc(S(=O)(=O)N3CC[C@H](O)C[C@@H]3C(=O)NO)cc2)c1
InChIKey: HRFNCDYTGOTSMJ-QFBILLFUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha release was determined in LPS-stimulated human whole blood assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.49, ALogP 1.59, HBA 6, HBD 3, PSA 116.17, QED 0.48
Compound (SMILES): Cc1ccc(COc2ccc(S(=O)(=O)N3CC[C@H](O)C[C@@H]3C(=O)NO)cc2)cc1
InChIKey: AKGNGCYABOLSMF-QFBILLFUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha release was determined in LPS-stimulated human whole blood assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.49, ALogP 1.59, HBA 6, HBD 3, PSA 116.17, QED 0.48
Compound (SMILES): O=C1c2ccccc2CCC1CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: ODGVGANRUNPGAN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards rat serotonin transporter (SERT)
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 454.61, ALogP 4.86, HBA 4, HBD 0, PSA 32.78, QED 0.49
Compound (SMILES): COc1ccc2c(c1)CCC(CN1CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC1)=C2
InChIKey: JIIRENXDZVBJNH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards rat serotonin transporter (SERT)
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 504.62, ALogP 5.73, HBA 4, HBD 0, PSA 24.94, QED 0.37
Compound (SMILES): O=C(NO)[C@H]1C[C@@H](O)CCN1S(=O)(=O)c1ccc(OCc2ccccc2C(F)(F)F)cc1
InChIKey: CXDRRXBTMPCKQG-KBXCAEBGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha release was determined in LPS-stimulated human whole blood assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 474.46, ALogP 2.3, HBA 6, HBD 3, PSA 116.17, QED 0.44
Compound (SMILES): COc1ccc2c(c1)CCC(CN1CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC1)C2=O
InChIKey: YHMABVAVFRAMNQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards rat serotonin transporter (SERT)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 520.62, ALogP 5.14, HBA 5, HBD 0, PSA 42.01, QED 0.39
Compound (SMILES): COc1cccc(Sc2c(C(=O)O)n(Cc3cc(OC)c4c(c3)OCO4)c3cc4c(cc23)OCO4)c1
InChIKey: GHQLZFCVPBBGLP-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Affinity for human endothelin B receptor expressed in CHO-K1 cells.
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 507.52, ALogP 5.01, HBA 9, HBD 1, PSA 97.61, QED 0.37
Compound (SMILES): O[C@H]1c2ccccc2CC[C@H]1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: JLRAWBWOQSHDSR-ABYGYWHVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards rat serotonin transporter (SERT)
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 492.61, ALogP 4.98, HBA 4, HBD 1, PSA 35.94, QED 0.48
Compound (SMILES): COc1ccc2c(c1)CC[C@@H](CN1CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC1)[C@@H]2O
InChIKey: WOFBLHFZYVLHCQ-QCDSWUKFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards rat serotonin transporter (SERT)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 522.64, ALogP 4.99, HBA 5, HBD 1, PSA 45.17, QED 0.43
Compound (SMILES): OC(CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1cccc(F)c1
InChIKey: BHHJTFXBOFBIOD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards rat serotonin transporter (SERT)
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 484.56, ALogP 4.95, HBA 4, HBD 1, PSA 35.94, QED 0.44
Compound (SMILES): OC(CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1cccc(F)c1
InChIKey: HSPNIXQCMSLFQK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards rat serotonin transporter (SERT)
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 448.58, ALogP 4.67, HBA 4, HBD 1, PSA 35.94, QED 0.49
Compound (SMILES): COc1ccccc1COc1ccc(S(=O)(=O)N2CC[C@H](O)C[C@@H]2C(=O)NO)cc1
InChIKey: QXWGXKRGYXQPPV-MAUKXSAKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha release was determined in LPS-stimulated human whole blood assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 436.49, ALogP 1.29, HBA 7, HBD 3, PSA 125.4, QED 0.44
Compound (SMILES): COc1cccc(COc2ccc(S(=O)(=O)N3CC[C@H](O)C[C@@H]3C(=O)NO)cc2)c1
InChIKey: HESLKHVXAOLKPX-HNAYVOBHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha release was determined in LPS-stimulated human whole blood assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 436.49, ALogP 1.29, HBA 7, HBD 3, PSA 125.4, QED 0.44
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1nc(-c2ccc(Cl)cc2)cs1
InChIKey: OMMIMDGHTTXEFT-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: In vitro binding affinity towards human Complement C1s subcomponent
Measurement: Ki = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 365.94, ALogP 5.2, HBA 5, HBD 2, PSA 62.76, QED 0.38
Compound (SMILES): CC(=O)NCCCCCOC[C@H]1O[C@@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O
InChIKey: DEPBKCRKZGIDPN-KHKVHWIZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity was measured for Tachykinin receptor 1
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 630.78, ALogP 5.31, HBA 7, HBD 3, PSA 111.27, QED 0.13
Compound (SMILES): O[C@H]1c2ccccc2CC[C@H]1CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: QLLFHYHNTSTBKB-LMSSTIIKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards rat serotonin transporter (SERT)
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 456.63, ALogP 4.71, HBA 4, HBD 1, PSA 35.94, QED 0.53
Compound (SMILES): O=C1C2C3C=CC(CCCC3)C2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1
InChIKey: LTHUIJKIRBJVAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibition of [3H]spiperone binding to 5-hydroxytryptamine 1A receptor from rat hippocampal tissue.
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 458.01, ALogP 3.01, HBA 6, HBD 0, PSA 69.64, QED 0.37
Compound (SMILES): O=C1C2C3CCC(C4CCC43)C2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1
InChIKey: ZCZUBGDGYWIBGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibition of [3H]spiperone binding to 5-hydroxytryptamine 1A receptor from rat hippocampal tissue.
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 458.01, ALogP 2.7, HBA 6, HBD 0, PSA 69.64, QED 0.48
Compound (SMILES): COc1cc2c(ccc3c4cc(OC)c(OC)cc4c[n+](C)c23)cc1O.[Cl-]
InChIKey: VVEPUJCLNRDIEQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 350.39, ALogP 3.7, HBA 4, HBD 1, PSA 51.8, QED 0.45
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1nc(-c2ccc3c(c2)OCO3)cs1
InChIKey: ONJMNFUCIIFBMG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against Thrombin (no observable inhibition at this screening concentration)
Measurement: Ki > 29000 nM (pChEMBL 4.538000106811523)
Descriptors: MW 375.5, ALogP 4.27, HBA 7, HBD 2, PSA 81.22, QED 0.4
Compound (SMILES): O=C1C2C3C=CC(C4CCC34)C2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1
InChIKey: RSTBAYLBZBFSKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibition of [3H]spiperone binding to 5-hydroxytryptamine 1A receptor from rat hippocampal tissue.
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 455.99, ALogP 2.48, HBA 6, HBD 0, PSA 69.64, QED 0.37
Compound (SMILES): Cc1ccccc1COc1ccc(S(=O)(=O)N2CC[C@H](O)C[C@@H]2C(=O)NO)cc1
InChIKey: KZFRIHIZMZYZCN-QFBILLFUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha release was determined in LPS-stimulated human whole blood assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 420.49, ALogP 1.59, HBA 6, HBD 3, PSA 116.17, QED 0.48
Compound (SMILES): COc1ccc2c(c1)CC[C@@H](CN1CCN(CCOC(c3ccccc3)c3ccccc3)CC1)[C@H]2O
InChIKey: FSRMMAHULNGWDT-BHBYDHKZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards rat serotonin transporter (SERT)
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 486.66, ALogP 4.71, HBA 5, HBD 1, PSA 45.17, QED 0.47
Compound (SMILES): O=C(C(=O)N1Cc2ccccc2C1)c1c[nH]c2ccccc12
InChIKey: XDUPLYSGJVWGTM-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P20236
Assay: Inhibition of [3H]flumazenil binding to rat alpha-3-beta-2-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 290.32, ALogP 2.89, HBA 2, HBD 1, PSA 53.17, QED 0.58
Compound (SMILES): COC(=O)[C@@H]1CCN(S(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)[C@@H](C(=O)NO)C1
InChIKey: LDMWZYZAAZFUTC-FZKQIMNGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against Matrix metalloprotease-1 was determined
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 452.46, ALogP 2.07, HBA 7, HBD 2, PSA 122.24, QED 0.39
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@@](N)(Cc3ccccc3)C(=O)N21)C(=O)c1nc2ccccc2s1
InChIKey: DBIFEKMGESFACJ-LIWGRTDTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin was determined
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 561.71, ALogP 2.32, HBA 7, HBD 5, PSA 167.29, QED 0.11
Compound (SMILES): CO[C@@H]1O[C@H](COCCCCCN)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIKey: AFZZYNSWDWCNIN-IZDBAANZSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity for human receptor subtype hSSTR2
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 549.71, ALogP 5.26, HBA 7, HBD 1, PSA 81.4, QED 0.23
Compound (SMILES): O=C1C2C3C=CC(C4CC34)C2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1
InChIKey: UYKWDOHZJVLLMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibition of [3H]spiperone binding to 5-hydroxytryptamine 1A receptor from rat hippocampal tissue.
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 441.96, ALogP 2.09, HBA 6, HBD 0, PSA 69.64, QED 0.38
Compound (SMILES): OC(CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccc(Br)cc1
InChIKey: DEEUPPNPQSCODX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards rat serotonin transporter (SERT)
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 509.49, ALogP 5.3, HBA 4, HBD 1, PSA 35.94, QED 0.4
Compound (SMILES): COc1ccc2c(c1)CCC(CN1CCN(CCOC(c3ccccc3)c3ccccc3)CC1)=C2
InChIKey: ODWBMQLBTPCMQT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards rat serotonin transporter (SERT)
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 468.64, ALogP 5.45, HBA 4, HBD 0, PSA 24.94, QED 0.42
Compound (SMILES): C=C(C=O)OC(C=O)n1cnc2c(N)ncnc21
InChIKey: VYBXRVWOQQROQZ-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory constant against adenosine deaminase in 0.05 M sodium phosphate buffer at pH 7.0 was determined before heating
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 247.21, ALogP -0.16, HBA 8, HBD 1, PSA 112.99, QED 0.44
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCNCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NC[C@@H](C)CC
InChIKey: ZAUCFWTWRBZAIR-JSRHHAARSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine Cathepsin D
Measurement: IC50 = 47.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 710.89, ALogP 2.22, HBA 7, HBD 5, PSA 165.81, QED 0.11
Compound (SMILES): CCCN1CCc2cccc3c2[C@@H]1Cc1ccccc1-3
InChIKey: YUSPOIGOKXQAJK-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat brain corpus striatal preparations using [3H]spiperone
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 263.38, ALogP 4.22, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): OC1CCCC1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: UBLMDZRUCWDZNJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards rat serotonin transporter (SERT)
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 430.54, ALogP 3.85, HBA 4, HBD 1, PSA 35.94, QED 0.69
Compound (SMILES): Fc1ccc(C(OCCN2CCN(CC3=Cc4ccccc4CC3)CC2)c2ccc(F)cc2)cc1
InChIKey: IBFVYMMHVWFRDD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards rat serotonin transporter (SERT)
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 474.6, ALogP 5.72, HBA 3, HBD 0, PSA 15.71, QED 0.42
Compound (SMILES): C1=C(CN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)CCc2ccccc21
InChIKey: COAWDEAIUUNIEE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards rat serotonin transporter (SERT)
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 438.62, ALogP 5.44, HBA 3, HBD 0, PSA 15.71, QED 0.47
Compound (SMILES): O=C(Nc1nc([C@H](NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)N2CCOCC2)C(=O)N[C@@H](CC2CCCCC2)C(O)C(F)(F)C(=O)NCCN2CCOCC2)cs1)OCc1ccccc1
InChIKey: ZDLVIZHUELHGBX-MOENERJOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine Cathepsin D
Measurement: IC50 = 16940 nM (pChEMBL 4.769999980926514)
Descriptors: MW 949.11, ALogP 2.73, HBA 13, HBD 6, PSA 229.86, QED 0.09
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1cccc(O)c1-3
InChIKey: WZJSIHGOLMMBAL-MRXNPFEDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 279.38, ALogP 3.92, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): CCCN1CCc2cccc3c2[C@@H]1Cc1cccc(O)c1-3
InChIKey: WZJSIHGOLMMBAL-INIZCTEOSA-N
Target: Tyrosine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P07101
Assay: Inhibition of tyrosine hydroxylase
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 279.38, ALogP 3.92, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC3CCN(Cc5ccccc5)CC3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: GQMFUALQPLOONU-QIXIFPRPSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 572.66, ALogP 4.37, HBA 9, HBD 2, PSA 98.72, QED 0.4
Compound (SMILES): COc1ccc2c(c1)CC[C@@H](CN1CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC1)[C@H]2O
InChIKey: WOFBLHFZYVLHCQ-SETSBSEESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards rat serotonin transporter (SERT)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 522.64, ALogP 4.99, HBA 5, HBD 1, PSA 45.17, QED 0.43
Compound (SMILES): OC(CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1
InChIKey: GGUSQTSTQSHJAH-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: In vitro inhibitory concentration against NMDA responses at NR1A/2B receptors expressed in Xenopus oocytes
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 347.86, ALogP 4.47, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): O[C@H](CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1
InChIKey: GGUSQTSTQSHJAH-HXUWFJFHSA-N
Target: Glutamate (NMDA) receptor subunit zeta 1 (SINGLE PROTEIN), Sus scrofa
UniProt: O19067
Assay: Compound was tested for inhibition of [3H]MK-801 binding to N-methyl-D-aspartate glutamate receptor at NR2B subunit in high affinity fraction of porcine brain membranes
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 347.86, ALogP 4.47, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCCCB(O)O
InChIKey: QPKFVRWIISEVCW-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of AAP
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 101.94
Compound (SMILES): O=C(O)c1ccc(NCc2ccccc2)cc1
InChIKey: NYNAMTQEBMCHNG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 56.7 nM (pChEMBL 7.25)
Descriptors: MW 227.26, ALogP 3, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)N1
InChIKey: JJWJSIAJLBEMEN-ZDUSSCGKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: The compound was evaluated for the inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 314.69, ALogP 3.65, HBA 1, HBD 2, PSA 41.13, QED 0.71