lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=P(O)(O)C(Nc1cccc(Br)c1)P(=O)(O)O
InChIKey: SYHPXVAOJHTCRU-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8ST54
Assay: Inhibition of Trypanosoma cruzi hexokinase in presence of ATP, 2 mM D-glucose and 3 mM MgCl2
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 346.01, ALogP 1.5, HBA 3, HBD 5, PSA 127.09, QED 0.52
Compound (SMILES): O=P(O)(O)C(CNc1cccc(-c2ccccc2)c1)P(=O)(O)O
InChIKey: ZZAHNSHQUCHSBD-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8ST54
Assay: Inhibition of Trypanosoma cruzi hexokinase
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 357.24, ALogP 2.45, HBA 3, HBD 5, PSA 127.09, QED 0.5
Compound (SMILES): O=P(O)(O)C(O)(c1cccc(-c2ccccc2)c1)P(=O)(O)O
InChIKey: DUFXFUIMHWDTGA-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8ST54
Assay: Inhibition of Trypanosoma cruzi hexokinase
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 344.2, ALogP 1.81, HBA 3, HBD 5, PSA 135.29, QED 0.53
Compound (SMILES): O=[N+]([O-])c1cccc(NC(P(=O)(O)O)P(=O)(O)O)c1
InChIKey: VPXZTOOBAWPNGR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 312.11, ALogP 0.65, HBA 5, HBD 5, PSA 170.23, QED 0.3
Compound (SMILES): CCCc1nc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: VCHKQAATQKNCAO-IHRRRGAJSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6IZR3
Assay: Signaling (activation) potency for thyrotropin releasing hormone receptor 2 expressed in HEK 293EM cells with CREB-luciferase reporter upon incubation with the compound for 6 hr at 37 degree C and pH 7.8; Range = 0.011-0.052 uM
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 404.47, ALogP -0.86, HBA 5, HBD 4, PSA 150.28, QED 0.44
Compound (SMILES): CC(C)c1nc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: KWGOQDSWQRIISI-IHRRRGAJSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6IZR3
Assay: Signaling (activation) potency for thyrotropin releasing hormone receptor 2 expressed in HEK 293EM cells with CREB-luciferase reporter upon incubation with the compound for 6 h at 37 degree C and pH 7.8; Range = 0.69-3.2 uM
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 404.47, ALogP -0.68, HBA 5, HBD 4, PSA 150.28, QED 0.47
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c(C2CC2)n1)NC(=O)[C@@H]1CCC(=O)N1
InChIKey: IZHGNNQVQWPRDQ-IHRRRGAJSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6IZR3
Assay: Signaling (activation) potency for thyrotropin releasing hormone receptor 2 expressed in HEK 293EM cells with CREB-luciferase reporter upon incubation with the compound for 6 hr at 37 degree C and pH 7.8; Range = 0.19-0.85 uM
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 402.46, ALogP -0.93, HBA 5, HBD 4, PSA 150.28, QED 0.46
Compound (SMILES): CC(C)(C)c1nc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: QHZBXEVAWYKZHF-IHRRRGAJSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6IZR3
Assay: Signaling (activation) potency for thyrotropin releasing hormone receptor 2 expressed in HEK 293EM cells with CREB-luciferase reporter upon incubation with the compound for 6 hr at 37 degree C and pH 7.8; Range = 0.76-2.2 uM
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 418.5, ALogP -0.51, HBA 5, HBD 4, PSA 150.28, QED 0.49
Compound (SMILES): COCc1cccc(NC(P(=O)(O)O)P(=O)(O)O)c1
InChIKey: UPNMVWJNFVTIOS-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8ST54
Assay: Inhibition of Trypanosoma cruzi hexokinase
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 311.17, ALogP 0.88, HBA 4, HBD 5, PSA 136.32, QED 0.49
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c(C2CCCCC2)n1)NC(=O)[C@@H]1CCC(=O)N1
InChIKey: BHFTUARIRMBSAP-ULQDDVLXSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6IZR3
Assay: Signaling (activation) potency for thyrotropin releasing hormone receptor 2 expressed in HEK 293EM cells with CREB-luciferase reporter upon incubation with the compound for 6 hr at 37 degree C and pH 7.8; Range = 0.21-5.7 uM
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 444.54, ALogP 0.24, HBA 5, HBD 4, PSA 150.28, QED 0.47
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c(C23CC4CC(CC(C4)C2)C3)n1)NC(=O)[C@@H]1CCC(=O)N1
InChIKey: HLSSOACOJFPTPF-UQOYHGSASA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6IZR3
Assay: Signaling (activation) potency for thyrotropin releasing hormone receptor 2 expressed in HEK 293EM cells with CREB-luciferase reporter upon incubation with the compound for 6 hr at 37 degree C and pH 7.8
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 496.61, ALogP 0.66, HBA 5, HBD 4, PSA 150.28, QED 0.44
Compound (SMILES): C[C@H]1Oc2c(cccc2N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)NC1=O
InChIKey: SDAMYSWGWHXMRT-MRXNPFEDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 422.5, ALogP 3.78, HBA 4, HBD 2, PSA 60.6, QED 0.66
Compound (SMILES): Cc1cc(C)c(-c2nc(C(=O)Nc3ccc(C)c(C(=O)O)c3)c(CCC34CC5CC(CC(C5)C3)C4)[nH]2)c(C)c1
InChIKey: MYYQAPSPAKFHPX-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P30552
Assay: Concentration required to inhibit the binding of [125I]-BH-CCK-8S radioligand to canine gastric mucosa CCK2 receptor
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 525.69, ALogP 7.41, HBA 3, HBD 3, PSA 95.08, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: LFKWIZQIKIHFJP-GMAHTHKFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Apparent inhibitory constant against human cathepsin B
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 537.64, ALogP 2.31, HBA 7, HBD 2, PSA 138.43, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cccc2cccnc12)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: OZNGVEHEJAXJKC-VXKWHMMOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Apparent inhibitory constant against human cathepsin B
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 537.64, ALogP 2.31, HBA 7, HBD 2, PSA 138.43, QED 0.45
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2[nH]c(C3CCCCC3)nc2CCC23CC4CC(CC(C4)C2)C3)c1
InChIKey: ZXEPWVGSUXIBGI-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P30552
Assay: Concentration required to inhibit the binding of [125I]-BH-CCK-8S radioligand to canine gastric mucosa CCK2 receptor
Measurement: IC50 = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 475.63, ALogP 6.56, HBA 3, HBD 3, PSA 95.08, QED 0.42
Compound (SMILES): O=C(Nc1ccccc1)Nc1[nH]nc2nnc(-c3ccccc3)c(-c3ccccc3)c12
InChIKey: BUUXBIIFLQVFAR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 406.45, ALogP 5.33, HBA 4, HBD 3, PSA 95.59, QED 0.38
Compound (SMILES): Cc1ccc(NC(=O)c2[nH]c(C3(C)CCCCC3)nc2CCC23CC4CC(CC(C4)C2)C3)cc1C(=O)O
InChIKey: PZLNPXKYCTZVAW-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P30552
Assay: Concentration required to inhibit the binding of [125I]-BH-CCK-8S radioligand to canine gastric mucosa CCK2 receptor
Measurement: IC50 = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 503.69, ALogP 7.04, HBA 3, HBD 3, PSA 95.08, QED 0.38
Compound (SMILES): Cc1cc(C)c(-c2nc(C(=O)Nc3cccc(C(=O)O)c3)c(COC34CC5CC(CC(C5)C3)C4)[nH]2)c(C)c1
InChIKey: XVPUHDXGAHGMAZ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P30552
Assay: Concentration required to inhibit the binding of [125I]-BH-CCK-8S radioligand to canine gastric mucosa CCK2 receptor
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 513.64, ALogP 6.44, HBA 4, HBD 3, PSA 104.31, QED 0.34
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1ccc(F)cc1F
InChIKey: QGSYCKKZFPLTMQ-UBFVSLLYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 497.59, ALogP 3.69, HBA 3, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O)c1cc2ccccc2o1
InChIKey: VGIWPEJPLFVKSL-GOTSBHOMSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Apparent inhibitory constant against human cathepsin B
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 560.63, ALogP 2.71, HBA 7, HBD 2, PSA 138.68, QED 0.34
Compound (SMILES): O=C(N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O)c1cc2ccccc2o1
InChIKey: BBECUGKQKLZBOE-SVBPBHIXSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Apparent inhibitory constant against human cathepsin B
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 610.69, ALogP 3.86, HBA 7, HBD 2, PSA 138.68, QED 0.27
Compound (SMILES): O=C(N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O)c1cccc2ccccc12
InChIKey: BLJKFTVYZPTNBP-CONSDPRKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Apparent inhibitory constant against human cathepsin B
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 620.73, ALogP 4.27, HBA 6, HBD 2, PSA 125.54, QED 0.27
Compound (SMILES): COc1ccc(-c2cn3c4c(sc3n2)CCCC4)cc1
InChIKey: RQGHLASMYPXWEW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 284.38, ALogP 3.95, HBA 4, HBD 0, PSA 26.53, QED 0.71
Compound (SMILES): C/C=C1\C(=O)CC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C
InChIKey: WDXRGPWQVHZTQJ-XCTJHIRPSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 312.45, ALogP 4.64, HBA 2, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): CN[C@@H](CCOc1ccc([N+](=O)[O-])cc1)c1ccc(OC(=O)N(C)C)cc1
InChIKey: BGGBDKDNDXWHQP-SFHVURJKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibitory concentration against serotonin transporter
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 373.41, ALogP 3.38, HBA 6, HBD 1, PSA 93.94, QED 0.56
Compound (SMILES): COc1cccc2cc(C(=O)NCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)oc12
InChIKey: OVCZXWAILUTIOQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor from rat hippocampal membranes
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 476.4, ALogP 5.08, HBA 5, HBD 1, PSA 57.95, QED 0.46
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1ccc(F)cc1
InChIKey: DNJSBDNZKQDHAG-UBFVSLLYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]oxytocin from human V2 vasopressin receptor
Measurement: Ki < 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 479.6, ALogP 3.55, HBA 3, HBD 2, PSA 78.51, QED 0.64
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2cc(C(=O)Nc3ccc(S(=O)(=O)[O-])c4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c34)ccc2F)c1)Nc1cccc(C(=O)Nc2cc(C(=O)Nc3ccc(S(=O)(=O)[O-])c4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c34)ccc2F)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: PFKJKZYADCSCBI-UHFFFAOYSA-H
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Inhibitory concentration against human P2X purinoceptor 4 expressed in Xenopus laevis oocytes
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 1305.23
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1ccc(N(C)C)cc1
InChIKey: LGSQMQXVZATRBF-ZONZVBGPSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]oxytocin from human V2 vasopressin receptor
Measurement: Ki < 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 504.68, ALogP 3.48, HBA 4, HBD 2, PSA 81.75, QED 0.58
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O
InChIKey: DIDKWCOCQJWMDJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Displacement of 20 nM [3H]GSK304649 from Human immunodeficiency virus 1 integrase by scintillation proximity assay
Measurement: Kd = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 430.46, ALogP 2.33, HBA 6, HBD 2, PSA 112.49, QED 0.66
Compound (SMILES): C[C@H](NC(=O)C(=O)NCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: RUIXWTIUGYOXFG-NHYWBVRUSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant MCH5 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 527.43, ALogP 0.97, HBA 6, HBD 4, PSA 150.9, QED 0.19
Compound (SMILES): C[C@H](NC(=O)C(=O)Nc1ccccc1F)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: IYQGSYZQNLKUSS-XPTSAGLGSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant MCH5 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 531.39, ALogP 1.43, HBA 6, HBD 4, PSA 150.9, QED 0.21
Compound (SMILES): C[C@H](NC(=O)C(=O)Nc1ccccc1Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: NBIXDQLGGRJRIE-BTYIYWSLSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant MCH5 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 603.53, ALogP 2.88, HBA 6, HBD 4, PSA 150.9, QED 0.14
Compound (SMILES): C[C@H](NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)COP(=O)(c1ccccc1)c1ccccc1
InChIKey: MVYQTZKRBIBPEP-LVXARBLLSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant MCH5 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 621.63, ALogP 2.9, HBA 7, HBD 4, PSA 167.97, QED 0.18
Compound (SMILES): C[C@H](NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c1c(Cl)cccc1Cl
InChIKey: NKXHLTPOYVGFQY-LIRRHRJNSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant MCH5 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 594.45, ALogP 3.12, HBA 7, HBD 4, PSA 167.97, QED 0.24
Compound (SMILES): C[C@H](NC(=O)C(=O)Nc1cc(C(C)(C)C)ccc1C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: YERUFWIDABDQJG-XOBRGWDASA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant MCH5 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 625.62, ALogP 3.89, HBA 6, HBD 4, PSA 150.9, QED 0.18
Compound (SMILES): C[C@H](NC(=O)C(=O)Nc1cc(C(C)(C)C)ccc1C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)COP(=O)(c1ccccc1)c1ccccc1
InChIKey: USLSSPUBZCKDRS-IADCTJSHSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant MCH5 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 677.74, ALogP 4.2, HBA 7, HBD 4, PSA 167.97, QED 0.16
Compound (SMILES): C[C@H](NC(=O)C(=O)Nc1cc(C(C)(C)C)ccc1C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c1c(Cl)cccc1Cl
InChIKey: GZIHKLOFULVEIA-AOMKIAJQSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant MCH5 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 650.56, ALogP 4.42, HBA 7, HBD 4, PSA 167.97, QED 0.22
Compound (SMILES): C[C@H](NC(=O)C(=O)Nc1ccccc1Cl)C(=O)N[C@@H](CC(=O)O)C(=O)COP(=O)(c1ccccc1)c1ccccc1
InChIKey: WWBXAIBXPFRZEI-MBSDFSHPSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant MCH5 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 599.96, ALogP 2.26, HBA 7, HBD 4, PSA 167.97, QED 0.18
Compound (SMILES): C[C@H](NC(=O)C(=O)Nc1ccccc1Cl)C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c1c(Cl)cccc1Cl
InChIKey: FAUAEUUDLKHDDN-ZBEGNZNMSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant MCH5 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 572.79, ALogP 2.48, HBA 7, HBD 4, PSA 167.97, QED 0.25
Compound (SMILES): C[C@H](NC(=O)C(=O)Nc1ccccc1-c1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COP(=O)(c1ccccc1)c1ccccc1
InChIKey: OYAQGPKREWSCAC-IADCTJSHSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant MCH5 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 641.62, ALogP 3.27, HBA 7, HBD 4, PSA 167.97, QED 0.13
Compound (SMILES): C[C@H](NC(=O)C(=O)Nc1ccccc1-c1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c1c(Cl)cccc1Cl
InChIKey: GKHVWLIRHANJNR-AOMKIAJQSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant MCH5 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 614.44, ALogP 3.49, HBA 7, HBD 4, PSA 167.97, QED 0.19
Compound (SMILES): CN(C)C(=O)Oc1ccc2c(c1)C=CCN(C)[C@@H]2CCOc1ccc([N+](=O)[O-])cc1
InChIKey: XUOUWGWIRPBWCW-OAQYLSRUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat synaptosome SERT
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 411.46, ALogP 4.12, HBA 6, HBD 0, PSA 85.15, QED 0.52
Compound (SMILES): Oc1cc(O)cc(-c2ccc3cc(O)ccc3c2)c1
InChIKey: CKQUMNKKOYTAST-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Proapoptotic activity against human K562 cell line expressing Bcr-Abl
Measurement: AC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 252.27, ALogP 3.62, HBA 3, HBD 3, PSA 60.69, QED 0.62
Compound (SMILES): COc1cc(OC)cc(-c2ccc3cc(O)ccc3c2)c1
InChIKey: HYWKEQNSMAOKKU-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Proapoptotic activity against human K562 cell line expressing Bcr-Abl
Measurement: AC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 280.32, ALogP 4.23, HBA 3, HBD 1, PSA 38.69, QED 0.78
Compound (SMILES): COc1cc(OC)cc(-c2ccc3cc(OC)ccc3c2)c1
InChIKey: FMOKYAYPFVBPIG-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Proapoptotic activity against human K562 cell line expressing Bcr-Abl
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.35, ALogP 4.53, HBA 3, HBD 0, PSA 27.69, QED 0.71
Compound (SMILES): C[N+]1(C)CCOC(O)(c2ccc(-c3ccc(C4(O)C[N+](C)(C)CCO4)cc3)cc2)C1.[Br-].[Br-]
InChIKey: OPYKHUMNFAMIBL-UHFFFAOYSA-L
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 414.55, ALogP 1.86, HBA 4, HBD 2, PSA 58.92, QED 0.75
Compound (SMILES): CCCCc1nc(N)c2nc(-n3nccn3)n(C)c2n1
InChIKey: CYYQMAWUIRPCNW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity towards human Adenosine A2b receptor expressed in HEK293 cells using 5 nM [3H]DPCPX
Measurement: Ki = 352.3 nM (pChEMBL 6.449999809265137)
Descriptors: MW 272.32, ALogP 0.87, HBA 8, HBD 1, PSA 100.33, QED 0.76
Compound (SMILES): CCCCCc1nc(N)c2nc(-n3nccn3)n(C)c2n1
InChIKey: PYUBHJHQYILWFE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human Adenosine A3 receptor expressed in HEK293 cells using 0.1 nM [3H]AB-MECA
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 286.34, ALogP 1.26, HBA 8, HBD 1, PSA 100.33, QED 0.71
Compound (SMILES): Cc1ccc(OC[C@H](O)[C@H](C)NC(C)C)c2c1CCC2
InChIKey: VFIDUCMKNJIJTO-BBRMVZONSA-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 Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 277.41, ALogP 2.61, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): CCN(CC)CC[n+]1ccc2c(C)c3[nH]c4ccc(O)cc4c3c(C)c2c1
InChIKey: NGOHTJBYABHJKF-UHFFFAOYSA-O
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against IL-3 independent Ba/F3 Kit D816V cell line
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 362.5, ALogP 4.43, HBA 2, HBD 2, PSA 43.14, QED 0.52
Compound (SMILES): CCN(CC)CCCNc1nccc2c(C)c3[nH]c4ncccc4c3cc12
InChIKey: QGAMUVOPYWEQSU-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against IL-3 independent Ba/F3 Kit D816V cell line
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 361.49, ALogP 4.72, HBA 4, HBD 2, PSA 56.84, QED 0.47
Compound (SMILES): Cc1c2ccncc2c(C)c2c1[nH]c1ccc(Br)cc12
InChIKey: OSDDZVXUCKZOQA-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against IL-3 independent Ba/F3 Kit D816V cell line
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 325.21, ALogP 5.25, HBA 1, HBD 1, PSA 28.68, QED 0.47
Compound (SMILES): O=C(O)C1CN(Cc2ccc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)cc2)C1
InChIKey: NCUVDYUSQOEZTJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P5 receptor expressed in CHO cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 447.48, ALogP 5.53, HBA 4, HBD 1, PSA 49.77, QED 0.52
Compound (SMILES): Cc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: KJHLVJFPNIRQQD-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Concentration required to inhibit PGD-2 induced change in the shape of human eosinophils expressing CRTH2
Measurement: IC50 = 908 nM (pChEMBL 6.039999961853027)
Descriptors: MW 381.81, ALogP 3.61, HBA 4, HBD 1, PSA 76.37, QED 0.75
Compound (SMILES): N#C[C@H](Cc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: GHZHWDWADLAOIQ-ZDUSSCGKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 239.27, ALogP 2.95, HBA 3, HBD 2, PSA 64.25, QED 0.87
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2C1c1cccs1
InChIKey: GVMGFZJINUTVNQ-LROBGIAVSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity for rat heart muscarinic acetylcholine receptor M2 using [3H]quinuclidinyl benzilate
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 368.5, ALogP 3.93, HBA 4, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): CNCCCC1Cc2ccccc2N(c2ccccc2)C1=O
InChIKey: KIDMMWCQWSLXGQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of monoamine reuptake at norepinephrine transporter
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 294.4, ALogP 3.52, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CNCCC1Cc2ccccc2N(c2ccccc2)C1=O
InChIKey: VROMWSWPRNOJJN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of monoamine reuptake at norepinephrine transporter
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 280.37, ALogP 3.13, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): Clc1cccc(Cc2nc3c(NCCC4CCCCN4)nccc3o2)c1
InChIKey: KBJGRHGRZYRRHG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 370.88, ALogP 4.41, HBA 5, HBD 2, PSA 62.98, QED 0.67
Compound (SMILES): N#Cc1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1
InChIKey: HMZQULPVMKITSP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha2-beta4 using 0.5 nM [3H]epibatidine
Measurement: Ki = 3.67 nM (pChEMBL 8.4399995803833)
Descriptors: MW 293.35, ALogP 3.37, HBA 3, HBD 1, PSA 48.71, QED 0.86
Compound (SMILES): Fc1ncc(C2CC3CCC2N3)cc1-c1ccc(Cl)c(Cl)c1
InChIKey: MSKFDCSXYJKRMY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha2-beta4 using 0.5 nM [3H]epibatidine
Measurement: Ki = 6.99 nM (pChEMBL 8.15999984741211)
Descriptors: MW 337.23, ALogP 4.8, HBA 2, HBD 1, PSA 24.92, QED 0.8
Compound (SMILES): Cc1cc(-c2cc(C3CC4CCC3N4)cnc2F)ccc1F
InChIKey: KUDNCXPVWDOOSQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha2-beta4 using 0.5 nM [3H]epibatidine
Measurement: Ki = 60.1 nM (pChEMBL 7.21999979019165)
Descriptors: MW 300.35, ALogP 3.94, HBA 2, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): CN1C2CCC1C(c1cnc(Cl)c(-c3ccccc3)c1)C2
InChIKey: IZAPZXWJLZOIJO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha2-beta4 using 0.5 nM [3H]epibatidine
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 298.82, ALogP 4.35, HBA 2, HBD 0, PSA 16.13, QED 0.77
Compound (SMILES): CC(C)(C)C1CCC(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: BZXMLCVDKDXRQY-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity to human cloned GIPR expressed in BHK cells
Measurement: IC50 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 563.62, ALogP 6.43, HBA 4, HBD 3, PSA 107.97, QED 0.33
Compound (SMILES): CC(C)(C)C1CCC2(CC1)CCN(c1ccc(OC(F)(F)F)cc1)C(=O)N2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1
InChIKey: FVDONABKZHMTCY-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibitory concentration against glucagon-induced cAMP accumulation in human glucagon receptor transfected CHO cells
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 585.63, ALogP 6.16, HBA 6, HBD 2, PSA 116.34, QED 0.36
Compound (SMILES): Cc1ccc(-c2cc(C3CC4CCC3N4)cnc2Cl)cc1
InChIKey: GEQUKLIRKGTQOY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha2-beta4 using 0.5 nM [3H]epibatidine
Measurement: Ki = 5.26 nM (pChEMBL 8.279999732971191)
Descriptors: MW 298.82, ALogP 4.32, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): COc1ccc(-c2cc(C3CC4CCC3N4)cnc2Cl)cc1
InChIKey: OMWWFOOPCXJPLJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha2-beta4 using 0.5 nM [3H]epibatidine
Measurement: Ki = 0.862 nM (pChEMBL 9.0600004196167)
Descriptors: MW 314.82, ALogP 4.02, HBA 3, HBD 1, PSA 34.15, QED 0.87
Compound (SMILES): Cc1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1
InChIKey: VWMGMJYETMFVTI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha2-beta4 using 0.5 nM [3H]epibatidine
Measurement: Ki = 0.541 nM (pChEMBL 9.270000457763672)
Descriptors: MW 282.36, ALogP 3.8, HBA 2, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): Cc1cccc(-c2cc(C3CC4CCC3N4)cnc2F)c1
InChIKey: JEHDSYJSUQUUTL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha2-beta4 using 0.5 nM [3H]epibatidine
Measurement: Ki = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 282.36, ALogP 3.8, HBA 2, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): O=C(O)COc1ccc(S(=O)(=O)N(Cc2ccc(-c3csnn3)cc2)Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1
InChIKey: VYKLYBIUABMCLF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 704.46, ALogP 5.05, HBA 8, HBD 3, PSA 167.22, QED 0.17
Compound (SMILES): COc1cccc(N(NC2=NCCN2)c2ccc(C)cc2)c1
InChIKey: NEQHKSNFFVEGHN-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human alpha-2A adrenergic receptor expressed in Chinese Hamster ovary (CHO) cells
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 296.37, ALogP 2.61, HBA 5, HBD 2, PSA 48.89, QED 0.85
Compound (SMILES): Cc1ccc(N(NC2=NCCN2)c2cccc(O)c2)cc1
InChIKey: ONSCHPQYHGOIQX-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human alpha-2A adrenergic receptor expressed in Chinese Hamster ovary (CHO) cells
Measurement: Ki = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 282.35, ALogP 2.3, HBA 5, HBD 3, PSA 59.89, QED 0.76
Compound (SMILES): CCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
InChIKey: WBLVHHHWMJPSGY-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR (unknown origin) by reporter gene assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 480.69, ALogP 7.4, HBA 4, HBD 0, PSA 52.6, QED 0.36
Compound (SMILES): CCC(CC)(c1ccc(OCC(O)CO)c(C)c1)c1ccc(OCC(O)C(C)(C)C)c(C)c1
InChIKey: AIKLCYAFOOBGEV-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Vitamin D3 agonistic activity as effective dose for HL-60 monocytic cell differentiation
Measurement: ED50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 458.64, ALogP 4.93, HBA 5, HBD 3, PSA 79.15, QED 0.45
Compound (SMILES): Oc1ccc(-c2cc(Cl)c3cc(O)ccc3n2)cc1
InChIKey: MJJDANHWHHWHME-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Inhibition of human ERbeta
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 271.7, ALogP 3.97, HBA 3, HBD 2, PSA 53.35, QED 0.7
Compound (SMILES): Oc1ccc(-c2cc(Br)c3cc(O)ccc3n2)cc1
InChIKey: XRUZUCBHVAMRMC-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Inhibition of human ERbeta
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 316.15, ALogP 4.08, HBA 3, HBD 2, PSA 53.35, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccccc3OC)CC2)cc1N1CCN(C)CC1
InChIKey: FBDANPRMCCLYRK-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Affinity towards cloned Dopamine receptor D5
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 439.56, ALogP 2.81, HBA 6, HBD 1, PSA 60.52, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccccc3Cl)CC2)cc1N1CCN(C)CC1
InChIKey: OHBRURMYVYWCLY-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Affinity towards cloned Dopamine receptor D5
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 443.98, ALogP 3.45, HBA 5, HBD 1, PSA 51.29, QED 0.78
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)N(CCNC(C)=O)CCC3)cc1
InChIKey: KKULHWAGAYCAAF-SSEXGKCCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 616.76, ALogP 3.95, HBA 8, HBD 2, PSA 101.6, QED 0.25
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)cc1N1CCN(C)CC1
InChIKey: PGAUZNVGTNAJSV-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Affinity towards cloned Dopamine receptor D5
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 427.52, ALogP 2.94, HBA 5, HBD 1, PSA 51.29, QED 0.81
Compound (SMILES): CN1C(=O)CC(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c3ncccc23)N(C)C1=O
InChIKey: LGQWHMWVBRHRMJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer for HIV-1 integrase
Measurement: IC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 437.43, ALogP 2.36, HBA 6, HBD 2, PSA 115.73, QED 0.65
Compound (SMILES): C=Cc1cc(-c2ccc(O)cc2)nc2ccc(O)cc12
InChIKey: MPGOJACGGLDRIE-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Inhibition of human ERbeta
Measurement: IC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 263.3, ALogP 3.96, HBA 3, HBD 2, PSA 53.35, QED 0.74
Compound (SMILES): CCCCn1cnc2cc3c(cc21)C1CNCC3C1
InChIKey: SLRAKVICRDZWAA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity to human Nicotinic acetylcholine receptor alpha7 expressed in IMR32 cells using [3H]alpha-bungarotoxin
Measurement: Ki = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 255.36, ALogP 3.01, HBA 3, HBD 1, PSA 29.85, QED 0.91
Compound (SMILES): CCc1cc(-c2ccc(O)cc2)nc2ccc(O)cc12
InChIKey: JHGHNHLKUJDBRE-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Inhibition of human ERbeta
Measurement: IC50 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 265.31, ALogP 3.88, HBA 3, HBD 2, PSA 53.35, QED 0.74
Compound (SMILES): C#Cc1cc(-c2ccc(O)cc2)nc2ccc(O)cc12
InChIKey: LZRCWCHYOCKNED-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Inhibition of human ERbeta
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 261.28, ALogP 3.29, HBA 3, HBD 2, PSA 53.35, QED 0.66
Compound (SMILES): N#Cc1cc(-c2ccc(O)cc2)nc2ccc(O)cc12
InChIKey: LGNJPIOPTLOFKV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human Estrogen receptor alpha
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 262.27, ALogP 3.18, HBA 4, HBD 2, PSA 77.14, QED 0.71
Compound (SMILES): O=C(c1nc(-c2c[nH]c3cc(Br)ccc23)c[nH]1)c1c[nH]c2cc(O)ccc12
InChIKey: YHGQVXFIJGWOFP-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA using EDANS-Dabcyl as substrate by FRET assay
Measurement: IC50 = 39600 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.25, ALogP 4.74, HBA 3, HBD 4, PSA 97.56, QED 0.32
Compound (SMILES): COc1c(Br)ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIKey: HHHAELOQIYTSIY-DEOSSOPVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against MMP-13
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 615.5, ALogP 5.82, HBA 6, HBD 3, PSA 134.94, QED 0.22
Compound (SMILES): COc1c(I)ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIKey: LSKSBHBGNRQEFN-DEOSSOPVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against MMP-3
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 662.5, ALogP 5.66, HBA 6, HBD 3, PSA 134.94, QED 0.2
Compound (SMILES): COc1c(Cl)ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIKey: IRPQGYYABIPNQJ-DEOSSOPVSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibitory concentration against MMP-14
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 571.05, ALogP 5.71, HBA 6, HBD 3, PSA 134.94, QED 0.23
Compound (SMILES): COc1c(C)ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIKey: PYNQNWZHEDOQHX-VWLOTQADSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against MMP-3
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 550.63, ALogP 5.37, HBA 6, HBD 3, PSA 134.94, QED 0.26
Compound (SMILES): CCc1ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c2c1OC
InChIKey: LRMGKWDRORXPRE-SANMLTNESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against MMP-3
Measurement: IC50 = 561 nM (pChEMBL 6.25)
Descriptors: MW 564.66, ALogP 5.62, HBA 6, HBD 3, PSA 134.94, QED 0.23
Compound (SMILES): CCc1ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c2c1O
InChIKey: USIMDPVZFWUXPH-VWLOTQADSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against MMP-3
Measurement: IC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 550.63, ALogP 5.32, HBA 6, HBD 4, PSA 145.94, QED 0.22
Compound (SMILES): Cc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)oc2ccc(Cl)c(OC(C)C)c12
InChIKey: FXZROVPZUUATHR-SANMLTNESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against MMP-3
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 599.11, ALogP 6.49, HBA 6, HBD 3, PSA 134.94, QED 0.19
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)NCC(=O)NO)cc1
InChIKey: WHHAEBOHMHRZGW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using Mca-Lys-Pro- Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 2 hrs prior to substrate addition measured every 15 secs for 15 mins by fluorometric analysis
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 302.35, ALogP 0.65, HBA 5, HBD 3, PSA 104.73, QED 0.37
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)NO
InChIKey: YJRJYIQWWPZSTM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Mca-Lys-Pro- Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 2 hrs prior to substrate addition measured every 15 secs for 15 mins by fluorometric analysis
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 322.34, ALogP 1.26, HBA 5, HBD 3, PSA 104.73, QED 0.55
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)cc1
InChIKey: NZOFHAVIEGVENV-VWLOTQADSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 557.61, ALogP 6.27, HBA 5, HBD 3, PSA 92.6, QED 0.24
Compound (SMILES): C#CCN(C)[C@@H]1CCc2ccccc21
InChIKey: CSVGVHNFFZWQJU-CYBMUJFWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory concentration against Monoamine oxidase B of rat brain homogenates
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 185.27, ALogP 2.24, HBA 1, HBD 0, PSA 3.24, QED 0.64
Compound (SMILES): O=C1Nc2ccccc2C12CCN(CC1CCCCCCC1)CC2
InChIKey: DEUFHYFPEZZSNA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 expressed in HEK293 cells using [3H]DDPDE radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.48, ALogP 4.33, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: KUFRQPKVAWMTJO-LMZWQJSESA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of full-length Hsp90-ATPase activity (unknown origin) assessed as inhibition of ATP hydrolysis by spectrophotometry
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 616.76, ALogP 1.91, HBA 10, HBD 4, PSA 169.52, QED 0.24
Compound (SMILES): O=C1N(Cc2ccccc2)c2ccccc2C12CCN(CC1CCCCCCC1)CC2
InChIKey: KNOVIPKRXOCVMF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 expressed in HEK293 cells using [3H]DDPDE radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.61, ALogP 5.93, HBA 2, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): O=C1N(CC2CO2)c2ccccc2C12CCN(CC1CCCCCCC1)CC2
InChIKey: SIVRWHNYRCMUQF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 expressed in HEK293 cells using [3H]DDPDE radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.55, ALogP 4.13, HBA 3, HBD 0, PSA 36.08, QED 0.73
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2C1C1CCCCC1
InChIKey: FCXWHPXCAHMELT-HMTLIYDFSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity for rat heart muscarinic acetylcholine receptor M2 using [3H]quinuclidinyl benzilate
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 368.52, ALogP 4.4, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): O=C(O)c1c(Sc2ccccc2)c2cc(Cl)ccc2n1Cc1ccc(Cl)cc1
InChIKey: VUPOTURDKDMIGQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 428.34, ALogP 6.85, HBA 3, HBD 1, PSA 42.23, QED 0.38
Compound (SMILES): CN1C(=O)C(Cc2c[nH]c3ccccc23)NC1=S
InChIKey: TXUWMXQFNYDOEZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 259.33, ALogP 1.43, HBA 2, HBD 2, PSA 48.13, QED 0.8
Compound (SMILES): O=C1N(CC(O)CNCCN2CCOCC2)c2ccccc2C12CCN(CC1CCCCCCC1)CC2
InChIKey: RNBJHJNXUGOLGB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 expressed in HEK293 cells using [3H]DDPDE radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.74, ALogP 3.01, HBA 6, HBD 2, PSA 68.28, QED 0.5
Compound (SMILES): COC(=O)CN1C(=O)C2(CCN(CC3CCCCCCC3)CC2)c2ccccc21
InChIKey: HFUCMBMATFVNGH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 expressed in HEK293 cells using [3H]DDPDE radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.55, ALogP 3.9, HBA 4, HBD 0, PSA 49.85, QED 0.72
Compound (SMILES): CCN(Cc1ccc(C)cc1)CC(O)CN1C(=O)C2(CCN(CC3CCCCCCC3)CC2)c2ccccc21
InChIKey: AYCGNXRJKLUATE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 expressed in HEK293 cells using [3H]DDPDE radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.79, ALogP 5.92, HBA 4, HBD 1, PSA 47.02, QED 0.44
Compound (SMILES): COc1ccc2c(c1)N(CC1CC1)C(=O)C21CCN(CC2CCCCCCC2)CC1
InChIKey: VPULAKGHRZPYSW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 expressed in HEK293 cells using [3H]DDPDE radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.6, ALogP 5.15, HBA 3, HBD 0, PSA 32.78, QED 0.67
Compound (SMILES): COc1ccc2c(c1)N(C)C(=O)C21CCN(CC2CCCCCCC2)CC1
InChIKey: GUMZENWKNYMHPS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 expressed in HEK293 cells using [3H]DDPDE radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.54, ALogP 4.37, HBA 3, HBD 0, PSA 32.78, QED 0.79