lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(C)[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N[C@H](C=O)Cc1cc2ccccc2[nH]1
InChIKey: LBJZOWAHNPGWGP-CZOSNNJRSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Apparent inhibitory constant against human cathepsin S
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 491.61, ALogP 3.94, HBA 4, HBD 3, PSA 108.13, QED 0.29
Compound (SMILES): C/C=C1\C(=O)CC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C
InChIKey: WDXRGPWQVHZTQJ-XCTJHIRPSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase
Measurement: IC50 = 101 nM (pChEMBL 7)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 using [3H]spiroperidol as radioligand
Measurement: Ki = 373 nM (pChEMBL 6.429999828338623)
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 V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]oxytocin from human V1b vasopressin receptor
Measurement: Ki < 6309.57 nM (pChEMBL 5.199999809265137)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibitory concentration against human P2X purinoceptor 3 expressed in Xenopus laevis oocytes
Measurement: IC50 = 354.81 nM (pChEMBL 6.449999809265137)
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 V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]oxytocin from human V1b vasopressin receptor
Measurement: Ki < 50118.72 nM (pChEMBL 4.300000190734863)
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: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 430.46, ALogP 2.33, HBA 6, HBD 2, PSA 112.49, QED 0.66
Compound (SMILES): CCOC(=O)C(=O)/C=C(\O)c1cn(Cc2ccccc2)c2ccc(Cl)cc12
InChIKey: XHFLPYUNNGWXOF-ODLFYWEKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro concentration required to inhibit the HIV-1 integrase strand transfer
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 383.83, ALogP 4.37, HBA 5, HBD 1, PSA 68.53, QED 0.3
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-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant MCH2 (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 = 70 nM (pChEMBL 7.159999847412109)
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-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant MCH2 (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 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-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant MCH2 (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 = 544 nM (pChEMBL 6.260000228881836)
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-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant MCH2 (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 = 11 nM (pChEMBL 7.960000038146973)
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-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant MCH2 (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 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-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant MCH2 (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 = 15 nM (pChEMBL 7.820000171661377)
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-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant MCH2 (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 = 15 nM (pChEMBL 7.820000171661377)
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-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant MCH2 (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 = 49 nM (pChEMBL 7.309999942779541)
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-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant MCH2 (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 = 11 nM (pChEMBL 7.960000038146973)
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-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant MCH2 (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 = 7 nM (pChEMBL 8.149999618530273)
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-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant MCH2 (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 = 25 nM (pChEMBL 7.599999904632568)
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-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant MCH2 (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 = 9 nM (pChEMBL 8.050000190734863)
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: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
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: Antiproliferative activity against human K562 cell line expressing Bcr-Abl
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
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: Antiproliferative activity against human K562 cell line expressing Bcr-Abl
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
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: Antiproliferative activity against human K562 cell line expressing Bcr-Abl
Measurement: IC50 > 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: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human Adenosine A2a receptor expressed in HEK293 cells using 6 nM [3H]CGS-21680
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human Adenosine A1 receptor expressed in CHO cells using 1 nM [3H]DPCPX
Measurement: Ki = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 286.34, ALogP 1.26, HBA 8, HBD 1, PSA 100.33, QED 0.71
Compound (SMILES): Cn1c(-n2nccn2)nc2c(N)nc(CCc3ccccc3)nc21
InChIKey: ABAHFXBQXJPKNX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human Adenosine A1 receptor expressed in CHO cells using 1 nM [3H]DPCPX
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 320.36, ALogP 1.31, HBA 8, HBD 1, PSA 100.33, QED 0.61
Compound (SMILES): CCCc1nc(N)c2nc(-n3nccn3)n(C)c2n1
InChIKey: RAVBBDYGFXMBKB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human Adenosine A1 receptor expressed in CHO cells using 1 nM [3H]DPCPX
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 258.29, ALogP 0.48, HBA 8, HBD 1, PSA 100.33, QED 0.73
Compound (SMILES): Cn1c(-n2nccn2)nc2c(N)nccc21
InChIKey: ZKJVBCHQRNYBLS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human Adenosine A1 receptor expressed in CHO cells using 1 nM [3H]DPCPX
Measurement: Ki = 1056.3 nM (pChEMBL 5.980000019073486)
Descriptors: MW 215.22, ALogP 0.13, HBA 7, HBD 1, PSA 87.44, QED 0.62
Compound (SMILES): Cc1cc2c(nc(-n3nccn3)n2C)c(N)n1
InChIKey: HQJPRTMRYHJULG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human Adenosine A1 receptor expressed in CHO cells using 1 nM [3H]DPCPX
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 229.25, ALogP 0.44, HBA 7, HBD 1, PSA 87.44, QED 0.65
Compound (SMILES): Cc1ccc(OC[C@H](O)[C@H](C)NC(C)C)c2c1CCC2
InChIKey: VFIDUCMKNJIJTO-BBRMVZONSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
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 cell line with SCF (kit-ligand)
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 cell line with SCF (kit-ligand)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
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 cell line with SCF (kit-ligand)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P4 receptor expressed in CHO cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
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 (10 nM) stimulated [Ca2+] flux in CHO cells expressing human CRTH2 receptor
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
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: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
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): Clc1ccc(-n2cncn2)c(Cc2nc3c(NCCC4CCCCN4Cc4ccccc4)nccc3o2)c1
InChIKey: ANKIJLVYTUKGJM-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory constant against tissue plasminogen activator
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 528.06, ALogP 5.9, HBA 8, HBD 1, PSA 84.9, QED 0.26
Compound (SMILES): CCOC(=O)CN1CCCCC1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12
InChIKey: UNIOGIZCWAGOKV-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory constant against tissue plasminogen activator
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 524.03, ALogP 4.27, HBA 10, HBD 1, PSA 111.2, QED 0.3
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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 368.5, ALogP 3.93, HBA 4, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): O=C(O)CN1CCCCC1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12
InChIKey: PFCOFKBCTGBATD-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory constant against tissue plasminogen activator
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 495.97, ALogP 3.79, HBA 9, HBD 2, PSA 122.2, QED 0.36
Compound (SMILES): CNCCCC1Cc2ccccc2N(c2ccccc2)C1=O
InChIKey: KIDMMWCQWSLXGQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of monoamine reuptake at dopamine transporter
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 294.4, ALogP 3.52, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CNCCCCC1Cc2ccccc2N(c2ccccc2)C1=O
InChIKey: CJVNIBWRWXJTAF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of monoamine reuptake at dopamine transporter
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 308.42, ALogP 3.91, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): OCCN1CCCCC1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12
InChIKey: ZKPKJBOKOMILAA-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory constant against tissue plasminogen activator
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 481.99, ALogP 3.7, HBA 9, HBD 2, PSA 105.13, QED 0.37
Compound (SMILES): CNCCCC1Cc2ccccc2N(c2cccc(F)c2)C1=O
InChIKey: FQUMMDVLHAIHNA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of monoamine reuptake at dopamine transporter
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 312.39, ALogP 3.66, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CNCCCC1Cc2ccccc2N(c2cccc(Cl)c2)C1=O
InChIKey: SVXFDINGBNILGI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of monoamine reuptake at dopamine transporter
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 328.84, ALogP 4.18, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): FC(F)CN1CCCCC1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12
InChIKey: RSJYFASOCLFHRR-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory constant against tissue plasminogen activator
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 501.97, ALogP 4.97, HBA 8, HBD 1, PSA 84.9, QED 0.35
Compound (SMILES): CNCCC1Cc2ccccc2N(c2ccccc2)C1=O
InChIKey: VROMWSWPRNOJJN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of monoamine reuptake at dopamine transporter
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 280.37, ALogP 3.13, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): COc1cc(-c2csc3ncnc(N)c23)ccc1NC(=O)Nc1cccc(C)c1
InChIKey: RGUYCALMJCWDEH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibitory concentration against FLT3 with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 405.48, ALogP 4.9, HBA 6, HBD 3, PSA 102.16, QED 0.45
Compound (SMILES): FC(F)(F)CN1CCCCC1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12
InChIKey: GFXFOCFFDUYUAQ-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory constant against tissue plasminogen activator
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 519.96, ALogP 5.27, HBA 8, HBD 1, PSA 84.9, QED 0.34
Compound (SMILES): FC(F)(CNc1nccc2oc(Cc3cccc(Cl)c3)nc12)C1CCCCN1
InChIKey: FQFUSWODGXTQQH-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory constant against tissue plasminogen activator
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 406.86, ALogP 4.66, HBA 5, HBD 2, PSA 62.98, QED 0.62
Compound (SMILES): FC(F)(CNc1nccc2oc(Cc3ccccc3-n3cncn3)nc12)C1CCCCN1
InChIKey: VYJOAYZRCNHDNG-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory constant against tissue plasminogen activator
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 439.47, ALogP 3.58, HBA 8, HBD 2, PSA 93.69, QED 0.45
Compound (SMILES): FC(F)(CNc1nccc2oc(Cc3ccccc3-n3cnnn3)nc12)C1CCCCN1
InChIKey: AWDJYEYUDBHRRD-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory constant against tissue plasminogen activator
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 440.46, ALogP 2.98, HBA 9, HBD 2, PSA 106.58, QED 0.45
Compound (SMILES): FC(F)(CNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12)C1CCCCN1
InChIKey: KEWCBOBJEQHYIV-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory constant against tissue plasminogen activator
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 473.92, ALogP 4.24, HBA 8, HBD 2, PSA 93.69, QED 0.41
Compound (SMILES): c1ccc(-n2cnnn2)c(Cc2nc3c(NCCC4CCCCN4)nccc3o2)c1
InChIKey: NEEBGCAKJPDPFV-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory constant against tissue plasminogen activator
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 404.48, ALogP 2.73, HBA 9, HBD 2, PSA 106.58, QED 0.48
Compound (SMILES): Clc1cccc(Cc2nc3c(NCCC4CCCCN4)nccc3o2)c1
InChIKey: KBJGRHGRZYRRHG-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory constant against tissue plasminogen activator
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 370.88, ALogP 4.41, HBA 5, HBD 2, PSA 62.98, QED 0.67
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)C1CCc2ccccc2N1c1ccccc1
InChIKey: RNBJISATPAUHAD-KEKNWZKVSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding affinity for rat salivary gland muscarinic acetylcholine receptor M3 using [3H]N-methylscopolamine
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 362.47, ALogP 3.78, HBA 4, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)OC1CN2CCC1CC2
InChIKey: FVIWHTVYXWHHSP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding affinity for rat salivary gland muscarinic acetylcholine receptor M3 using [3H]N-methylscopolamine
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 336.43, ALogP 3.6, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)NO
InChIKey: VNUHFKHIYWNVCQ-VQHVLOKHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibitory concentration against histone deacetylase 6
Measurement: IC50 = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 322.32, ALogP 2, HBA 4, HBD 2, PSA 86.71, QED 0.39
Compound (SMILES): Clc1ccc(-n2cncn2)c(Cc2nc3c(NCCC4CCCCN4)nccc3o2)c1
InChIKey: CDJAIRYCIJZATA-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory constant against tissue plasminogen activator
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 437.94, ALogP 3.99, HBA 8, HBD 2, PSA 93.69, QED 0.45
Compound (SMILES): CCCC1(CCCNC)Cc2ccccc2N(c2ccc(C)cc2)C1=O
InChIKey: YPBIYYFCLCGRRL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of monoamine reuptake at dopamine transporter
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 350.51, ALogP 5, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): CN1CCN(c2nccc3cc4c(cc23)N(C(=O)c2ccc(Cl)cc2)CC4)CC1
InChIKey: RDTMBNGZUMUZNP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Mean binding affinity towards 5-hydroxytryptamine 1D receptor using [3H]5-HT or [3H]-8-OH-DPAT as the radioligand
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 406.92, ALogP 3.84, HBA 4, HBD 0, PSA 39.68, QED 0.65
Compound (SMILES): N#Cc1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1
InChIKey: HMZQULPVMKITSP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha2-beta2 using 0.5 nM [3H]epibatidine
Measurement: Ki = 0.066 nM (pChEMBL 10.180000305175781)
Descriptors: MW 293.35, ALogP 3.37, HBA 3, HBD 1, PSA 48.71, QED 0.86
Compound (SMILES): CNCCCC1Cc2cc(F)ccc2N(c2ccc(C)cc2)C1=O
InChIKey: BEKVIGOVWYQMOT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of monoamine reuptake at dopamine transporter
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 326.42, ALogP 3.97, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): CN1CCN(c2nccc3cc4c(cc23)N(C(=O)c2ccc(C#N)cc2)CC4)CC1
InChIKey: JRDLISSMNWQRBD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Mean binding affinity towards 5-hydroxytryptamine 1D receptor using [3H]5-HT or [3H]-8-OH-DPAT as the radioligand
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 397.48, ALogP 3.06, HBA 5, HBD 0, PSA 63.47, QED 0.67
Compound (SMILES): CN1CCN(c2nccc3cc4c(cc23)N(C(=O)c2ccccc2C(F)(F)F)CC4)CC1
InChIKey: KUCJQCCHBWTUDZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Mean binding affinity towards 5-hydroxytryptamine 1D receptor using [3H]5-HT or [3H]-8-OH-DPAT as the radioligand
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 440.47, ALogP 4.21, HBA 4, HBD 0, PSA 39.68, QED 0.6
Compound (SMILES): Fc1ncc(C2CC3CCC2N3)cc1-c1ccc(Cl)c(Cl)c1
InChIKey: MSKFDCSXYJKRMY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha2-beta2 using 0.5 nM [3H]epibatidine
Measurement: Ki = 0.245 nM (pChEMBL 9.609999656677246)
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/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha2-beta2 using 0.5 nM [3H]epibatidine
Measurement: Ki = 1.54 nM (pChEMBL 8.8100004196167)
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/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha2-beta2 using 0.5 nM [3H]epibatidine
Measurement: Ki = 0.053 nM (pChEMBL 10.279999732971191)
Descriptors: MW 298.82, ALogP 4.35, HBA 2, HBD 0, PSA 16.13, QED 0.77
Compound (SMILES): CNCCCC1Cc2cc(Cl)ccc2N(c2ccc(C)cc2)C1=O
InChIKey: BOPYYBXXVMRACX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of monoamine reuptake at dopamine transporter
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 342.87, ALogP 4.49, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): CN1CCN(c2nccc3cc4c(cc23)N(C(=O)c2ccccc2Cl)CC4)CC1
InChIKey: LVJFLUWYSLZHRL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Mean binding affinity towards 5-hydroxytryptamine 1D receptor using [3H]5-HT or [3H]-8-OH-DPAT as the radioligand
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 406.92, ALogP 3.84, HBA 4, HBD 0, PSA 39.68, QED 0.65
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: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity to human cloned GluR expressed in BHK cells
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 563.62, ALogP 6.43, HBA 4, HBD 3, PSA 107.97, QED 0.33
Compound (SMILES): CCC1(CCCNC)Cc2cc(Cl)ccc2N(c2ccc(C)cc2)C1=O
InChIKey: GWNCELRRXGHFMX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of monoamine reuptake at dopamine transporter
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 370.92, ALogP 5.27, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): CN1CCN(c2nccc3cc4c(cc23)N(C(=O)c2ccc(C(F)(F)F)nc2)CC4)CC1
InChIKey: LEAUQAPSKBANBC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Mean binding affinity towards 5-hydroxytryptamine 1D receptor using [3H]5-HT or [3H]-8-OH-DPAT as the radioligand
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 441.46, ALogP 3.6, HBA 5, HBD 0, PSA 52.57, QED 0.61
Compound (SMILES): CN1CCN(c2nccc3cc4c(cc23)N(C(=O)c2cccc3ncccc23)CC4)CC1
InChIKey: WBFASLOAEQLKGO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Mean binding affinity towards 5-hydroxytryptamine 1D receptor using [3H]5-HT or [3H]-8-OH-DPAT as the radioligand
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 423.52, ALogP 3.74, HBA 5, HBD 0, PSA 52.57, QED 0.49
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory concentration against Potassium channel hERG
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 585.63, ALogP 6.16, HBA 6, HBD 2, PSA 116.34, QED 0.36
Compound (SMILES): CCCCCOc1ccccc1C(O)CC#CCCCC(=O)[O-].[Na+]
InChIKey: UBLVDUGLPDCNKB-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity for human PPAR gamma construct expressed in bacteria with 3[H] rosiglitazone
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 318.41, ALogP 3.94, HBA 3, HBD 2, PSA 66.76, QED 0.51
Compound (SMILES): CCCCCOc1ncccc1C(O)CC#CCCCC(=O)[O-].[Na+]
InChIKey: GEQPYYBTCJVBRL-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity for human PPAR gamma construct expressed in bacteria with 3[H] rosiglitazone
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 319.4, ALogP 3.33, HBA 4, HBD 2, PSA 79.65, QED 0.51
Compound (SMILES): Cc1cc(C(=O)N2CCc3cc4ccnc(N5CCN(C)CC5)c4cc32)c(C(F)(F)F)o1
InChIKey: HLQZOVOBNOQXGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Mean binding affinity towards 5-hydroxytryptamine 1D receptor using [3H]5-HT or [3H]-8-OH-DPAT as the radioligand
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 444.46, ALogP 4.11, HBA 5, HBD 0, PSA 52.82, QED 0.6
Compound (SMILES): Cc1nc(C)c(C(=O)N2CCc3cc4ccnc(N5CCN(C)CC5)c4cc32)o1
InChIKey: DNASOPMPZKFRCW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Mean binding affinity towards 5-hydroxytryptamine 1D receptor using [3H]5-HT or [3H]-8-OH-DPAT as the radioligand
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 391.48, ALogP 2.79, HBA 6, HBD 0, PSA 65.71, QED 0.67
Compound (SMILES): CCCCCOc1ncccc1C(O)C/C=C/CCCC(=O)OC
InChIKey: BJQATQHPNWIWFJ-FNORWQNLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity for human PPAR gamma construct expressed in bacteria with 3[H] rosiglitazone
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 335.44, ALogP 3.97, HBA 5, HBD 1, PSA 68.65, QED 0.36
Compound (SMILES): CN1CCN(c2nccc3cc4c(cc23)N(C(=O)c2cnn(C)c2C(F)(F)F)CC4)CC1
InChIKey: RCRXGUGILVHSPG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Mean binding affinity towards 5-hydroxytryptamine 1D receptor using [3H]5-HT or [3H]-8-OH-DPAT as the radioligand
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 444.46, ALogP 2.94, HBA 6, HBD 0, PSA 57.5, QED 0.61
Compound (SMILES): CN1CCN(c2nccc3cc4c(cc23)N(C(=O)c2cnn3ccccc23)CC4)CC1
InChIKey: VQJKCIGEXHHGPB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Mean binding affinity towards 5-hydroxytryptamine 1D receptor using [3H]5-HT or [3H]-8-OH-DPAT as the radioligand
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 412.5, ALogP 2.84, HBA 6, HBD 0, PSA 56.98, QED 0.51
Compound (SMILES): CCCCCOc1ccccc1C(O)CCCCCCC(=O)OC
InChIKey: MQQIFKHDIFMBST-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity for human PPAR gamma construct expressed in bacteria with 3[H] rosiglitazone
Measurement: Ki = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 336.47, ALogP 4.8, HBA 4, HBD 1, PSA 55.76, QED 0.42
Compound (SMILES): CCCCCOc1ncccc1C(O)CCCCCCC(=O)OC
InChIKey: BFHRRCYRDMEGBK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity for human PPAR gamma construct expressed in bacteria with 3[H] rosiglitazone
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 337.46, ALogP 4.2, HBA 5, HBD 1, PSA 68.65, QED 0.43
Compound (SMILES): Cc1c(C(=O)N2CCc3cc4ccnc(N5CCN(C)CC5)c4cc32)cnn1-c1ccccc1
InChIKey: TXRGJNXLUOJBIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Mean binding affinity towards 5-hydroxytryptamine 1D receptor using [3H]5-HT or [3H]-8-OH-DPAT as the radioligand
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 452.56, ALogP 3.68, HBA 6, HBD 0, PSA 57.5, QED 0.47
Compound (SMILES): CCc1c(C(=O)N2CCc3cc4ccnc(N5CCN(C)CC5)c4cc32)cnn1-c1ccc(C#N)cc1
InChIKey: WNSSKIBDALBFGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Mean binding affinity towards 5-hydroxytryptamine 1D receptor using [3H]5-HT or [3H]-8-OH-DPAT as the radioligand
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 491.6, ALogP 3.81, HBA 7, HBD 0, PSA 81.29, QED 0.43
Compound (SMILES): CNCCCC1(C)Cc2ccccc2N(c2ccccc2)C1=O
InChIKey: JMCFSRJDUZTPRD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of monoamine reuptake at dopamine transporter
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 308.42, ALogP 3.91, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCc1c(C(=O)N2CCc3cc4ccnc(N5CCNCC5)c4cc32)cnn1-c1ccc(C#N)cc1
InChIKey: BMCUOUFSLYKUKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Mean binding affinity towards 5-hydroxytryptamine 1D receptor using [3H]5-HT or [3H]-8-OH-DPAT as the radioligand
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 477.57, ALogP 3.47, HBA 7, HBD 1, PSA 90.08, QED 0.48
Compound (SMILES): CNCCCC1(C)Cc2ccccc2N(c2cccc(C)c2)C1=O
InChIKey: KNTQYVICAJIRLP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of monoamine reuptake at dopamine transporter
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 322.45, ALogP 4.22, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): CNCCCC1Cc2ccccc2N(c2ccc(F)cc2)C1=O
InChIKey: XWULIDJGQOXILD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of monoamine reuptake at dopamine transporter
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 312.39, ALogP 3.66, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCCCCOc1ncccc1C(O)C/C=C/CCCC(=O)[O-].[Na+]
InChIKey: VKOWDSWRQGUYNW-CVDVRWGVSA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity for human PPAR gamma construct expressed in bacteria with 3[H] rosiglitazone
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 321.42, ALogP 3.89, HBA 4, HBD 2, PSA 79.65, QED 0.45
Compound (SMILES): CCCCCOc1ccccc1C(O)CCCCCCC(=O)[O-].[Na+]
InChIKey: NRNAFUZKCDWKLJ-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity for human PPAR gamma construct expressed in bacteria with 3[H] rosiglitazone
Measurement: Ki = 6690 nM (pChEMBL 5.170000076293945)
Descriptors: MW 322.44, ALogP 4.71, HBA 3, HBD 2, PSA 66.76, QED 0.52
Compound (SMILES): CCc1c(C(=O)N2CCc3cc4ccnc(N5CCN(CC)CC5)c4cc32)cnn1-c1ccc(C#N)cc1
InChIKey: BZYBLSFKAUZORD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Mean binding affinity towards 5-hydroxytryptamine 1D receptor using [3H]5-HT or [3H]-8-OH-DPAT as the radioligand
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 505.63, ALogP 4.2, HBA 7, HBD 0, PSA 81.29, QED 0.4
Compound (SMILES): CNCCCC1Cc2ccccc2N(c2ccc(Cl)cc2)C1=O
InChIKey: JZXQQBOUEFCSBP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of monoamine reuptake at dopamine transporter
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 328.84, ALogP 4.18, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): CNCCCC1Cc2ccccc2N(c2ccc(C)cc2)C1=O
InChIKey: DFPNKBKLTJXKDT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of monoamine reuptake at dopamine transporter
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 308.43, ALogP 3.83, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCCCCOc1ncccc1C(O)CCCCCCC(=O)[O-].[Na+]
InChIKey: ITJHMNXIQGBICM-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity for human PPAR gamma construct expressed in bacteria with 3[H] rosiglitazone
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 323.43, ALogP 4.11, HBA 4, HBD 2, PSA 79.65, QED 0.53
Compound (SMILES): CCCCCOc1cc2ccccc2cc1C(O)CC#CCCCC(=O)OC
InChIKey: YACUEJKKHDKKTC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity for human PPAR gamma construct expressed in bacteria with 3[H] rosiglitazone
Measurement: Ki = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 382.5, ALogP 5.18, HBA 4, HBD 1, PSA 55.76, QED 0.35
Compound (SMILES): CCc1c(C(=O)N2CCc3cc4ccnc(N5CCN(C(C)C)CC5)c4cc32)cnn1-c1ccc(C#N)cc1
InChIKey: AMELELHWAJMSSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Mean binding affinity towards 5-hydroxytryptamine 1D receptor using [3H]5-HT or [3H]-8-OH-DPAT as the radioligand
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 519.65, ALogP 4.59, HBA 7, HBD 0, PSA 81.29, QED 0.38
Compound (SMILES): CCc1ccc(N2C(=O)C(CCCNC)Cc3ccccc32)cc1
InChIKey: RPAXLFKEFIYMPQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of monoamine reuptake at dopamine transporter
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 322.45, ALogP 4.09, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): CNCCCC1Cc2ccccc2N(c2ccc(C(F)(F)F)cc2)C1=O
InChIKey: GTKJFGPZQFGMLW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of monoamine reuptake at dopamine transporter
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 362.4, ALogP 4.54, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): CCCCCOc1nc2ccccc2cc1C(O)CC#CCCCC(=O)OC
InChIKey: AYOJUROMFKIVAY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity for human PPAR gamma construct expressed in bacteria with 3[H] rosiglitazone
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 383.49, ALogP 4.57, HBA 5, HBD 1, PSA 68.65, QED 0.37
Compound (SMILES): CCCCCOc1cc2ccccc2cc1C(O)CC#CCCCC(=O)[O-].[Na+]
InChIKey: KTKOMBSDIQTVAJ-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity for human PPAR gamma construct expressed in bacteria with 3[H] rosiglitazone
Measurement: Ki = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 368.47, ALogP 5.09, HBA 3, HBD 2, PSA 66.76, QED 0.45
Compound (SMILES): CCc1c(C(=O)N2CCc3cc4ccnc(N5C[C@@H](C)N[C@@H](C)C5)c4cc32)cnn1-c1ccc(C#N)cc1
InChIKey: LDXMLVDSNRDKRS-BGYRXZFFSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Mean binding affinity towards 5-hydroxytryptamine 1D receptor using [3H]5-HT or [3H]-8-OH-DPAT as the radioligand
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 505.63, ALogP 4.24, HBA 7, HBD 1, PSA 90.08, QED 0.45
Compound (SMILES): CNCCCC1(C)Cc2ccccc2N(c2ccc(C)cc2)C1=O
InChIKey: FKPQTOXELNJTMQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of monoamine reuptake at dopamine transporter
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 322.45, ALogP 4.22, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): CNCCCC1(C)Cc2ccccc2N(c2ccc(C(C)C)cc2)C1=O
InChIKey: CSIVTULLSFNYFC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of monoamine reuptake at dopamine transporter
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 350.51, ALogP 5.04, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): CCCCCOc1nc2ccccc2cc1C(O)CC#CCCCC(=O)[O-].[Na+]
InChIKey: ZQZGJLBUDDOOFW-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity for human PPAR gamma construct expressed in bacteria with 3[H] rosiglitazone
Measurement: Ki = 947 nM (pChEMBL 6.019999980926514)
Descriptors: MW 369.46, ALogP 4.49, HBA 4, HBD 2, PSA 79.65, QED 0.48
Compound (SMILES): CCCCCOc1cc2ccccc2cc1C(O)C/C=C/CCCC(=O)OC
InChIKey: QZQQRILMZZQVCH-FNORWQNLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity for human PPAR gamma construct expressed in bacteria with 3[H] rosiglitazone
Measurement: Ki = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 384.52, ALogP 5.73, HBA 4, HBD 1, PSA 55.76, QED 0.29
Compound (SMILES): CCc1c(C(=O)N2CCc3cc4ccnc(N5CCN6CCC[C@@H]6C5)c4cc32)cnn1-c1ccc(C#N)cc1
InChIKey: GXMYCNTVOUYSEA-RUZDIDTESA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Mean binding affinity towards 5-hydroxytryptamine 1D receptor using [3H]5-HT or [3H]-8-OH-DPAT as the radioligand
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 517.64, ALogP 4.34, HBA 7, HBD 0, PSA 81.29, QED 0.4
Compound (SMILES): CNCCCC1Cc2ccccc2N(c2ccc(Cl)c(Cl)c2)C1=O
InChIKey: YQMJGYZSSOOMCO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of monoamine reuptake at dopamine transporter
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 363.29, ALogP 4.83, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): CCCCCOc1cc2ccccc2cc1C(O)CCCCCCCC(=O)OC
InChIKey: SDYGVCKEVRKYCO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity for human PPAR gamma construct expressed in bacteria with 3[H] rosiglitazone
Measurement: Ki = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 400.56, ALogP 6.35, HBA 4, HBD 1, PSA 55.76, QED 0.3
Compound (SMILES): CCc1c(C(=O)N2CCc3cc4ccnc(N5CCN6CCC[C@H]6C5)c4cc32)cnn1-c1ccc(C#N)cc1
InChIKey: GXMYCNTVOUYSEA-VWLOTQADSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Mean binding affinity towards 5-hydroxytryptamine 1D receptor using [3H]5-HT or [3H]-8-OH-DPAT as the radioligand
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 517.64, ALogP 4.34, HBA 7, HBD 0, PSA 81.29, QED 0.4
Compound (SMILES): CNCCCC1(C)Cc2ccccc2N(c2ccc(F)c(F)c2)C1=O
InChIKey: OMMZYEKKLHJLJY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of monoamine reuptake at dopamine transporter
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 344.41, ALogP 4.19, HBA 2, HBD 1, PSA 32.34, QED 0.83