lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#C/N=C(\NCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccccn1
InChIKey: OZUQLMIRFSQYTM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat corpora striatum dopamine D2 receptor after 15 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.9, ALogP 2.76, HBA 5, HBD 1, PSA 67.55, QED 0.36
Compound (SMILES): N#C/N=C(\NCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccn1
InChIKey: OXXWZHKBQVSZRB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat corpora striatum dopamine D2 receptor after 15 mins by liquid scintillation counting
Measurement: Ki = 83.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 416.45, ALogP 3.13, HBA 5, HBD 1, PSA 67.55, QED 0.34
Compound (SMILES): N#C/N=C(\NCCCN1CCN(c2ncccn2)CC1)c1ccccn1
InChIKey: DLTDRUFHRWCSNO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat corpora striatum dopamine D1 receptor after 15 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 350.43, ALogP 0.9, HBA 7, HBD 1, PSA 93.33, QED 0.36
Compound (SMILES): N#C/N=C(\NCCCN1CCN(c2ccccn2)CC1)c1ccccn1
InChIKey: RYRUUOFCTXRLPJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat corpora striatum dopamine D1 receptor after 15 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 349.44, ALogP 1.51, HBA 6, HBD 1, PSA 80.44, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)N1CCCn2c(c3c(=O)n(-c4ccccc4Cl)[nH]c3cc2=O)C1
InChIKey: QAGPTTNFAWOFFR-UHFFFAOYSA-N
Target: NADPH oxidase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PH1
Assay: Antagonist activity at human NOX5 assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 430.89, ALogP 3.27, HBA 6, HBD 1, PSA 89.33, QED 0.64
Compound (SMILES): Cl.O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCCNC3
InChIKey: VIDIRPAVSFGJPZ-UHFFFAOYSA-N
Target: NADPH oxidase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PH1
Assay: Antagonist activity at human NOX5 assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 330.78, ALogP 1.63, HBA 5, HBD 2, PSA 71.82, QED 0.71
Compound (SMILES): Cl.O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCN(Cc1ccccc1)C3
InChIKey: VFCRQPPNEGELGP-UHFFFAOYSA-N
Target: NADPH oxidase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PH1
Assay: Antagonist activity at human NOX5 assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 1425 nM (pChEMBL 5.849999904632568)
Descriptors: MW 406.87, ALogP 3.15, HBA 5, HBD 1, PSA 63.03, QED 0.57
Compound (SMILES): Cl.O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCCN(Cc1ccccc1)C3
InChIKey: DSRNDKNGQPKUQR-UHFFFAOYSA-N
Target: NADPH oxidase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PH1
Assay: Antagonist activity at human NOX5 assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 420.9, ALogP 3.54, HBA 5, HBD 1, PSA 63.03, QED 0.55
Compound (SMILES): COc1ccccc1-n1[nH]c2cc(=O)n3c(c2c1=O)CN(Cc1ccccc1)CCC3.Cl
InChIKey: ONZNUMAYBHMEKG-UHFFFAOYSA-N
Target: NADPH oxidase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PH1
Assay: Antagonist activity at human NOX5 assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 416.48, ALogP 2.9, HBA 6, HBD 1, PSA 72.26, QED 0.56
Compound (SMILES): Cl.O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCCN(Cc1ccccc1Cl)C3
InChIKey: HTWSRPVBPBFPNO-UHFFFAOYSA-N
Target: NADPH oxidase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PH1
Assay: Antagonist activity at human NOX5 assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 455.35, ALogP 4.19, HBA 5, HBD 1, PSA 63.03, QED 0.5
Compound (SMILES): Cl.O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCCN(Cc1cccc(Cl)c1)C3
InChIKey: KQHYVPKLMMPCCH-UHFFFAOYSA-N
Target: NADPH oxidase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PH1
Assay: Antagonist activity at human NOX5 assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 455.35, ALogP 4.19, HBA 5, HBD 1, PSA 63.03, QED 0.5
Compound (SMILES): Cl.O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCCN(Cc1ccc(Cl)cc1)C3
InChIKey: POJGVYYEBJSDJK-UHFFFAOYSA-N
Target: NADPH oxidase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PH1
Assay: Antagonist activity at human NOX5 assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 455.35, ALogP 4.19, HBA 5, HBD 1, PSA 63.03, QED 0.5
Compound (SMILES): COc1ccccc1CN1CCCn2c(c3c(=O)n(-c4ccccc4Cl)[nH]c3cc2=O)C1.Cl
InChIKey: LTPSFBJZHUEMDP-UHFFFAOYSA-N
Target: NADPH oxidase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PH1
Assay: Antagonist activity at human NOX5 assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 450.93, ALogP 3.55, HBA 6, HBD 1, PSA 72.26, QED 0.52
Compound (SMILES): COc1cccc(CN2CCCn3c(c4c(=O)n(-c5ccccc5Cl)[nH]c4cc3=O)C2)c1.Cl
InChIKey: OLYAETSYYDQEHW-UHFFFAOYSA-N
Target: NADPH oxidase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PH1
Assay: Antagonist activity at human NOX5 assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 450.93, ALogP 3.55, HBA 6, HBD 1, PSA 72.26, QED 0.52
Compound (SMILES): COc1ccc(CN2CCCn3c(c4c(=O)n(-c5ccccc5Cl)[nH]c4cc3=O)C2)cc1.Cl
InChIKey: ZMQLESHDQPJCFC-UHFFFAOYSA-N
Target: NADPH oxidase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PH1
Assay: Antagonist activity at human NOX5 assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 450.93, ALogP 3.55, HBA 6, HBD 1, PSA 72.26, QED 0.52
Compound (SMILES): Cl.O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCCN(Cc1ccoc1)C3
InChIKey: HFRQYJDSQNBVQZ-UHFFFAOYSA-N
Target: NADPH oxidase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PH1
Assay: Antagonist activity at human NOX5 assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 410.86, ALogP 3.13, HBA 6, HBD 1, PSA 76.17, QED 0.56
Compound (SMILES): Cl.O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCCN(Cc1cccnc1)C3
InChIKey: ZZBWPWGBVSWJIP-UHFFFAOYSA-N
Target: NADPH oxidase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PH1
Assay: Antagonist activity at human NOX5 assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 421.89, ALogP 2.93, HBA 6, HBD 1, PSA 75.92, QED 0.55
Compound (SMILES): Cl.O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCCN(Cc1ccccn1)C3
InChIKey: XGFASMLKXQVMSA-UHFFFAOYSA-N
Target: NADPH oxidase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PH1
Assay: Antagonist activity at human NOX5 assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 421.89, ALogP 2.93, HBA 6, HBD 1, PSA 75.92, QED 0.55
Compound (SMILES): COc1ccccc1-n1[nH]c2cc(=O)n3c(c2c1=O)CN(Cc1ccccn1)CCC3.Cl
InChIKey: LPZWUBIPUGXPKD-UHFFFAOYSA-N
Target: NADPH oxidase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PH1
Assay: Antagonist activity at human NOX5 assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 417.47, ALogP 2.29, HBA 7, HBD 1, PSA 85.15, QED 0.55
Compound (SMILES): COc1cccc(CN2CCCn3c(c4c(=O)n(-c5ccccc5OC)[nH]c4cc3=O)C2)c1.Cl
InChIKey: JXBITYJTZMZJFK-UHFFFAOYSA-N
Target: NADPH oxidase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PH1
Assay: Antagonist activity at human NOX5 assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 446.51, ALogP 2.9, HBA 7, HBD 1, PSA 81.49, QED 0.51
Compound (SMILES): O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCOC3
InChIKey: FQIOOGDMVOLMFS-UHFFFAOYSA-N
Target: NADPH oxidase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PH1
Assay: Antagonist activity at human NOX5 assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 317.73, ALogP 1.66, HBA 5, HBD 1, PSA 69.02, QED 0.74
Compound (SMILES): O=C(O)CCCN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O
InChIKey: MXDNHABTSLQECK-VEJZVKIUSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP14 catalytic domain using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate pre-incubated for 4 hrs before substrate addition measured every 15 secs for 15 mins by fluorimetry
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 317.37, ALogP 3.14, HBA 4, HBD 1, PSA 74.68, QED 0.82
Compound (SMILES): O=C(O)COc1ccccc1/C=C1/NC(=S)NC1=O
InChIKey: KKYDQVAGMODEPF-VMPITWQZSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP14 catalytic domain using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate pre-incubated for 4 hrs before substrate addition measured every 15 secs for 15 mins by fluorimetry
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 278.29, ALogP 0.5, HBA 4, HBD 3, PSA 87.66, QED 0.55
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: XGFIVOHFTMYGLC-JZVHMONDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant MOR expressed in CHO cells assessed as calcium mobilization by Fluo-4 AM based fluorescence analysis
Measurement: EC50 = 2.042 nM (pChEMBL 8.6899995803833)
Descriptors: MW 699.81, ALogP -0.14, HBA 8, HBD 8, PSA 234.84, QED 0.15
Compound (SMILES): CC(C)(C)OC(=O)NCCNc1nc(N)n2nc(-c3ccco3)nc2n1
InChIKey: NIGWYZLYSQCKNA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.38, ALogP 1.3, HBA 10, HBD 3, PSA 145.49, QED 0.57
Compound (SMILES): Nc1nc(N2CCN(C(=O)Cc3ccc(Br)cc3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: OEUIERDESVHOBI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 483.33, ALogP 2.02, HBA 9, HBD 1, PSA 118.68, QED 0.47
Compound (SMILES): Nc1nc(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: OVELLJQEKSXRSC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.88, ALogP 1.91, HBA 9, HBD 1, PSA 118.68, QED 0.51
Compound (SMILES): CCCCCCCCc1ccc([C@H]2CC[C@H]([N+](C)(C)CCC)CC2)cc1.[I-]
InChIKey: YGGCLYHAJDEFPH-UAYJJFOUSA-M
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant SphK1 expressed in baculovirus infected Sf9 cells using D-erythro-sphingosine as substrate and [32gammaP]ATP by scintillation counting
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 358.63, ALogP 7.1, HBA 0, HBD 0, PSA 0, QED 0.29
Compound (SMILES): Cn1c(=O)c2c(nc(SCc3ccccc3)n2C)n(C)c1=O
InChIKey: LKHBCOZTKMDQEV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate by fluorescence assay
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 316.39, ALogP 1.26, HBA 7, HBD 0, PSA 61.82, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(nc(SCCc3ccccc3)n2C)n(C)c1=O
InChIKey: BZPSFTGQEZGZRX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in insect cell microsome assessed as 4-hydroxyquinoline formation using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 330.41, ALogP 1.31, HBA 7, HBD 0, PSA 61.82, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(nc(SCc3ccc(Cl)cc3)n2C)n(C)c1=O
InChIKey: WYVAFDXXXLTIGO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate by fluorescence assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 350.83, ALogP 1.92, HBA 7, HBD 0, PSA 61.82, QED 0.68
Compound (SMILES): O=c1c2cccnc2[nH]c(=S)n1-c1ccccc1
InChIKey: ZWIFJDMIIROEBY-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JB6
Assay: Inhibition of recombinant human LOXL4 expressed in baculovirus infected insect cells using diaminopentane as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 255.3, ALogP 2.44, HBA 4, HBD 1, PSA 50.68, QED 0.68
Compound (SMILES): O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c2cn3c(n2)sc2ccccc23)cc1
InChIKey: WUCNRALGPZNATI-SANMLTNESA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-fused MET-mediated mouse BA/F3 cell proliferation after 48 hrs by cell titre blue based spectrophotometry
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 666.65, ALogP 8.16, HBA 5, HBD 2, PSA 75.5, QED 0.16
Compound (SMILES): O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(-c2cn3c(n2)sc2ccccc23)cc1
InChIKey: WUCNRALGPZNATI-AREMUKBSSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q75ZY9
Assay: Inhibition of Met-triggered cell scattering in HGF-stimulated MDCK cells preincubated for overnight before HGF challenge measured after 24 to 48 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 666.65, ALogP 8.16, HBA 5, HBD 2, PSA 75.5, QED 0.16
Compound (SMILES): COc1ccc(-c2sc(/N=C/c3ccc(N(C)CCC#N)cc3)c(C#N)c2C)cc1OC
InChIKey: UZBOQGXUHIEDSC-LQKURTRISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 444.56, ALogP 5.71, HBA 7, HBD 0, PSA 81.64, QED 0.42
Compound (SMILES): COc1ccc(-c2sc(/N=C/c3ccc(-c4ccccc4)cc3)c(C#N)c2C)cc1OC
InChIKey: DPVYRXNZNFJFRP-STBIYBPSSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.55, ALogP 7.03, HBA 5, HBD 0, PSA 54.61, QED 0.3
Compound (SMILES): CCOCCOc1cccc(C(=O)NCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: BBDKMDPFSHNKJZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4.4 receptor expressed in CHO cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 441.57, ALogP 3.05, HBA 6, HBD 1, PSA 63.27, QED 0.51
Compound (SMILES): CCOCCOc1cccc(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: GJEUOGHJJUBVHW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4.4 receptor expressed in CHO cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 455.6, ALogP 3.44, HBA 6, HBD 1, PSA 63.27, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cccc(OCCOCCOCCOCCOc3cccc(C(=O)NCCCN4CCN(c5ccccc5OC)CC4)c3)c2)CC1
InChIKey: HFOIDKHQFBQZMF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4.4 receptor expressed in CHO cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 897.13, ALogP 5.1, HBA 13, HBD 2, PSA 135.77, QED 0.07
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cccc(OCCOCCOCCOCCOc3cccc(C(=O)NCCCCN4CCN(c5ccccc5OC)CC4)c3)c2)CC1
InChIKey: LEFBFLOSCAEZAG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4.4 receptor expressed in CHO cells
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 925.18, ALogP 5.88, HBA 13, HBD 2, PSA 135.77, QED 0.06
Compound (SMILES): CCOCCOCc1ccc(C(=O)NCCCN2CCN(c3ccccc3OC)CC2)cc1
InChIKey: HMLJHBVGLCIEGH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4.4 receptor expressed in CHO cells
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 455.6, ALogP 3.19, HBA 6, HBD 1, PSA 63.27, QED 0.47
Compound (SMILES): CCOCCOCc1ccc(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)cc1
InChIKey: CTWFQXKVAMVTEI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4.4 receptor expressed in CHO cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 469.63, ALogP 3.58, HBA 6, HBD 1, PSA 63.27, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2ccc(COCCOCCOCCOCCOCc3ccc(C(=O)NCCCN4CCN(c5ccccc5OC)CC4)cc3)cc2)CC1
InChIKey: LLJNHDOQJFYFCL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4.4 receptor expressed in CHO cells
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 925.18, ALogP 5.37, HBA 13, HBD 2, PSA 135.77, QED 0.07
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(COCCOCCOCCOCCOCc3ccc(C(=O)NCCCCN4CCN(c5ccccc5OC)CC4)cc3)cc2)CC1
InChIKey: BYUVKVSQQDHYKB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4.4 receptor expressed in CHO cells
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 953.23, ALogP 6.15, HBA 13, HBD 2, PSA 135.77, QED 0.05
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2ccc(COCCOCCOCCOCCOCCOCc3ccc(C(=O)NCCCN4CCN(c5ccccc5OC)CC4)cc3)cc2)CC1
InChIKey: OBFPDOMCBFUMBH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4.4 receptor expressed in CHO cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 969.23, ALogP 5.39, HBA 14, HBD 2, PSA 145, QED 0.06
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(COCCOCCOCCOCCOCCOCc3ccc(C(=O)NCCCCN4CCN(c5ccccc5OC)CC4)cc3)cc2)CC1
InChIKey: OTFGIKBDQRIECS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4.4 receptor expressed in CHO cells
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 997.29, ALogP 6.17, HBA 14, HBD 2, PSA 145, QED 0.05
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2ccc(COCCOCCOCCOCCOCCOCCOCc3ccc(C(=O)NCCCN4CCN(c5ccccc5OC)CC4)cc3)cc2)CC1
InChIKey: JPDDFPJRGRBBJU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4.4 receptor expressed in CHO cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1013.29
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(COCCOCCOCCOCCOCCOCCOCc3ccc(C(=O)NCCCCN4CCN(c5ccccc5OC)CC4)cc3)cc2)CC1
InChIKey: KXMILNJJEHWZPF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4.4 receptor expressed in CHO cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1041.34
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2ccc(COCCOCCOCCOCCOCCOCCOCCOCCOCc3ccc(C(=O)NCCCN4CCN(c5ccccc5OC)CC4)cc3)cc2)CC1
InChIKey: FKPUMTSFODZMAY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4.4 receptor expressed in CHO cells
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 1101.39
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(COCCOCCOCCOCCOCCOCCOCCOCCOCc3ccc(C(=O)NCCCCN4CCN(c5ccccc5OC)CC4)cc3)cc2)CC1
InChIKey: AMKQYZPSQCPQGB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4.4 receptor expressed in CHO cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1129.45
Compound (SMILES): CCOCCOc1ccn2ncc(C(=O)NCCCN3CCN(c4ccccc4OC)CC3)c2c1
InChIKey: BEYYMPWIMDYWDO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4.4 receptor expressed in CHO cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 481.6, ALogP 2.7, HBA 8, HBD 1, PSA 80.57, QED 0.4
Compound (SMILES): CCOCCOc1ccn2ncc(C(=O)NCCCCN3CCN(c4ccccc4OC)CC3)c2c1
InChIKey: PKJVDKUHFZYEMN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4.4 receptor expressed in CHO cells
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 495.62, ALogP 3.09, HBA 8, HBD 1, PSA 80.57, QED 0.37
Compound (SMILES): CCOCCOCc1ccn2ncc(C(=O)NCCCN3CCN(c4ccccc4OC)CC3)c2c1
InChIKey: BBOKZSYVAQYXBY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4.4 receptor expressed in CHO cells
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 495.62, ALogP 2.84, HBA 8, HBD 1, PSA 80.57, QED 0.37
Compound (SMILES): CCOCCOCc1ccn2ncc(C(=O)NCCCCN3CCN(c4ccccc4OC)CC3)c2c1
InChIKey: WCIPIDQYCIFSCP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4.4 receptor expressed in CHO cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 509.65, ALogP 3.23, HBA 8, HBD 1, PSA 80.57, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cnn3ccc(OCCOCCOCCOCCOc4ccn5ncc(C(=O)NCCCN6CCN(c7ccccc7OC)CC6)c5c4)cc23)CC1
InChIKey: SKOOZXVTNXFHFP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4.4 receptor expressed in CHO cells
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 977.18, ALogP 4.39, HBA 17, HBD 2, PSA 170.37, QED 0.07
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cnn3ccc(OCCOCCOCCOCCOc4ccn5ncc(C(=O)NCCCCN6CCN(c7ccccc7OC)CC6)c5c4)cc23)CC1
InChIKey: OSAOKFNDHSEFAK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4.4 receptor expressed in CHO cells
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 1005.23
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cnn3ccc(COCCOCCOCCOCCOCc4ccn5ncc(C(=O)NCCCN6CCN(c7ccccc7OC)CC6)c5c4)cc23)CC1
InChIKey: YOPFVVBZYPEBHX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4.4 receptor expressed in CHO cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1005.23
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cnn3ccc(COCCOCCOCCOCCOCc4ccn5ncc(C(=O)NCCCCN6CCN(c7ccccc7OC)CC6)c5c4)cc23)CC1
InChIKey: XPOABVKSLRGZDM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4.4 receptor expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 1033.28
Compound (SMILES): CC(C)(C)CC(c1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1)N1CCC(C(F)(F)F)CC1
InChIKey: IUQFLLUDDADQCI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.54, ALogP 7.75, HBA 2, HBD 1, PSA 40.54, QED 0.4
Compound (SMILES): CCOCCOCc1ccc(N2CCN(CCCCNC(=O)c3ccccc3)CC2)c(OC)c1
InChIKey: CYHIQHDBFGBIFJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4.4 receptor expressed in CHO cells
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 469.63, ALogP 3.58, HBA 6, HBD 1, PSA 63.27, QED 0.43
Compound (SMILES): COc1cc(COCCOCCOCCOCCOCc2ccc(N3CCN(CCCCNC(=O)c4ccccc4)CC3)c(OC)c2)ccc1N1CCN(CCCCNC(=O)c2ccccc2)CC1
InChIKey: BGMQCQHMPBHOMK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4.4 receptor expressed in CHO cells
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 953.23, ALogP 6.15, HBA 13, HBD 2, PSA 135.77, QED 0.05
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N(C)c1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: HJUXEQPTXUOUOQ-SNPVRQPZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 503.73, ALogP 7.59, HBA 4, HBD 0, PSA 47.24, QED 0.17
Compound (SMILES): CC(=O)Oc1ccc(COC(=O)Nc2ccncc2N)cc1
InChIKey: KRHKMPRQYBUIPU-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as a substrate by spectrophotometric Ellman's assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 301.3, ALogP 2.34, HBA 6, HBD 2, PSA 103.54, QED 0.66
Compound (SMILES): CC(C)CC(=O)Oc1ccc(COC(=O)Nc2ccncc2N)cc1
InChIKey: MSEXKIUIYHEUGH-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as a substrate by spectrophotometric Ellman's assay
Measurement: Ki = 38400 nM (pChEMBL 4.420000076293945)
Descriptors: MW 343.38, ALogP 3.36, HBA 6, HBD 2, PSA 103.54, QED 0.62
Compound (SMILES): Nc1cnccc1NC(=O)OCc1ccc(OC(=O)C2CCCC2)cc1
InChIKey: JTAWXRRJSPGSFD-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as a substrate by spectrophotometric Ellman's assay
Measurement: Ki = 37200 nM (pChEMBL 4.429999828338623)
Descriptors: MW 355.39, ALogP 3.51, HBA 6, HBD 2, PSA 103.54, QED 0.63
Compound (SMILES): CC(C)OC(=O)CCC(=O)Nc1ccncc1N
InChIKey: BRVBUPSYMIJBAM-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as a substrate by spectrophotometric Ellman's assay
Measurement: Ki = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 251.29, ALogP 1.33, HBA 5, HBD 2, PSA 94.31, QED 0.77
Compound (SMILES): Oc1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)c(O)c1
InChIKey: VNYLJYFMZAOGDD-NGYBGAFCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.24, ALogP 2.96, HBA 5, HBD 3, PSA 77.74, QED 0.6
Compound (SMILES): Oc1ccc(/C=N/Nc2nccnc2Cl)c(O)c1
InChIKey: ZZGUTSFAPDWRMW-GIDUJCDVSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 264.67, ALogP 1.99, HBA 6, HBD 3, PSA 90.63, QED 0.58
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: XMUMBKFOUOBSOO-VXLYETTFSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 398.4, ALogP 2.08, HBA 8, HBD 0, PSA 133.97, QED 0.37
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CCO)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: GZWUFUZDDITKGF-CIAFOILYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha E545K mutant using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 428.43, ALogP 1.44, HBA 9, HBD 1, PSA 154.2, QED 0.34
Compound (SMILES): CNc1nc2[nH]c(-c3cccc(CNC(=O)COC)n3)cc2c2c1ncn2C
InChIKey: ULTCRVJUAZCGPP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 379.42, ALogP 1.82, HBA 7, HBD 3, PSA 109.75, QED 0.47
Compound (SMILES): O=C(NCCN1CCCCC1)c1ccc(Oc2ncc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIKey: SSUPLUNANJLTQW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 617.48, ALogP 6.22, HBA 6, HBD 2, PSA 100.63, QED 0.3
Compound (SMILES): COc1cc(C(=O)NCCN2CCCC2)ccc1Oc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: PPEXQGGZFWGXPY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 receptor in human whole blood assessed as inhibition of MCP-1 induced monocyte shape change pretreated for 15 mins before MCP-1 challenge measured after 5 mins by flow cytometry
Measurement: Kd = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 632.49, ALogP 6.44, HBA 6, HBD 2, PSA 96.97, QED 0.27
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCCc1cccc2ccccc12
InChIKey: IFIOBXGPDCZFHS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley albinus rat frontal cortex membranes after 15 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 365.48, ALogP 3.18, HBA 3, HBD 1, PSA 52.65, QED 0.58
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCc1ccc2ccccc2c1
InChIKey: ZFAMNYWKHFOSQW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley albinus rat frontal cortex membranes after 15 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 351.45, ALogP 3.14, HBA 3, HBD 1, PSA 52.65, QED 0.62
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCCc1ccc2ccccc2c1
InChIKey: WKMRYRGJJJBJPR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley albinus rat frontal cortex membranes after 15 mins
Measurement: Ki = 157.3 nM (pChEMBL 6.800000190734863)
Descriptors: MW 365.48, ALogP 3.18, HBA 3, HBD 1, PSA 52.65, QED 0.58
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCc1ccc2ccccc2n1
InChIKey: WIBQGMJPRAULFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley albinus rat frontal cortex membranes after 15 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 352.44, ALogP 2.53, HBA 4, HBD 1, PSA 65.54, QED 0.61
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCC1CCc2ccccc2O1
InChIKey: YOHAOZXRTRJFLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]-LY278584 from 5HT3 receptor in Sprague-Dawley albinus rat cerebral cortex membranes after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 357.45, ALogP 2.18, HBA 4, HBD 1, PSA 61.88, QED 0.6
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNC[C@H]1CCc2ccccc2O1
InChIKey: YOHAOZXRTRJFLA-RBMDBAKPSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley albinus rat frontal cortex membranes after 15 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 357.45, ALogP 2.18, HBA 4, HBD 1, PSA 61.88, QED 0.6
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNC[C@@H]1CCc2ccccc2O1
InChIKey: YOHAOZXRTRJFLA-KHTASDDNSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley albinus rat frontal cortex membranes after 15 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 357.45, ALogP 2.18, HBA 4, HBD 1, PSA 61.88, QED 0.6
Compound (SMILES): Cl.O=C1C2CCCCN2C(=O)N1CCCCNCC1CCc2ccccc2O1
InChIKey: WXETXZMUJRUDKO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley albinus rat frontal cortex membranes after 15 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 371.48, ALogP 2.57, HBA 4, HBD 1, PSA 61.88, QED 0.59
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)CN1CCCCNCC1CCc2ccccc2O1
InChIKey: PFLWEIMILZRZID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]-LY278584 from 5HT3 receptor in Sprague-Dawley albinus rat cerebral cortex membranes after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 371.48, ALogP 1.58, HBA 4, HBD 1, PSA 61.88, QED 0.74
Compound (SMILES): Cl.O=C1C2CCCCN2C(=O)CN1CCCCNCC1CCc2ccccc2O1
InChIKey: IHJLXXORUPZHKO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley albinus rat frontal cortex membranes after 15 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 385.51, ALogP 1.97, HBA 4, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): Cl.O=C1C2CCSN2C(=O)N1CCCCNCC1CCc2ccccc2O1
InChIKey: RZLYQXXQANBSJG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]-LY278584 from 5HT3 receptor in Sprague-Dawley albinus rat cerebral cortex membranes after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 375.49, ALogP 2.43, HBA 5, HBD 1, PSA 61.88, QED 0.45
Compound (SMILES): Cl.O=C1C2CSCN2C(=O)N1CCCCNCC1CCc2ccccc2O1
InChIKey: HMCSAXHALXARAI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]-LY278584 from 5HT3 receptor in Sprague-Dawley albinus rat cerebral cortex membranes after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 375.49, ALogP 2.09, HBA 5, HBD 1, PSA 61.88, QED 0.58
Compound (SMILES): Cl.O=C1CSC(=O)N1CCCCNCC1CCc2ccccc2O1
InChIKey: GREKBCSYJOUNLX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]-LY278584 from 5HT3 receptor in Sprague-Dawley albinus rat cerebral cortex membranes after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 334.44, ALogP 2.45, HBA 5, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCNCC1CCc2ccccc2O1
InChIKey: RQYBASXMSRKLCZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]-LY278584 from 5HT3 receptor in Sprague-Dawley albinus rat cerebral cortex membranes after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 343.43, ALogP 1.79, HBA 4, HBD 1, PSA 61.88, QED 0.63
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCCNCC1CCc2ccccc2O1
InChIKey: YMIWBGLSLDTUBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]-LY278584 from 5HT3 receptor in Sprague-Dawley albinus rat cerebral cortex membranes after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 371.48, ALogP 2.57, HBA 4, HBD 1, PSA 61.88, QED 0.56
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCCCNCC1CCc2ccccc2O1
InChIKey: ZCTPFUGDUAZLMD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]-LY278584 from 5HT3 receptor in Sprague-Dawley albinus rat cerebral cortex membranes after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 385.51, ALogP 2.96, HBA 4, HBD 1, PSA 61.88, QED 0.52
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1C/C=C/CNCC1CCc2ccccc2O1
InChIKey: FGKQOVYQBDNUIY-BJILWQEISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley albinus rat frontal cortex membranes after 15 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 355.44, ALogP 1.95, HBA 4, HBD 1, PSA 61.88, QED 0.48
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1Cc1ccc(CNCC2CCc3ccccc3O2)cc1
InChIKey: NVKVSOZHPOKAOZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley albinus rat frontal cortex membranes after 15 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 405.5, ALogP 3.1, HBA 4, HBD 1, PSA 61.88, QED 0.75
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1Cc1cccc(CNCC2CCc3ccccc3O2)c1
InChIKey: RGEBESHEYBWJCC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley albinus rat frontal cortex membranes after 15 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 405.5, ALogP 3.1, HBA 4, HBD 1, PSA 61.88, QED 0.75
Compound (SMILES): Cl.O=C1CSC(=O)N1CCCCCNCC1CCc2ccccc2O1
InChIKey: VNGMRVUHEZPTFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]-LY278584 from 5HT3 receptor in Sprague-Dawley albinus rat cerebral cortex membranes after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 348.47, ALogP 2.84, HBA 5, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): Cl.O=C1CSC(=O)N1CCCCCCNCC1CCc2ccccc2O1
InChIKey: ZQFYAHGRZCKOAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]-LY278584 from 5HT3 receptor in Sprague-Dawley albinus rat cerebral cortex membranes after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 362.5, ALogP 3.23, HBA 5, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): Cl.O=C1CSC(=O)N1CCCCCCCCNCC1CCc2ccccc2O1
InChIKey: DDVVFHDKVIBSFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]-LY278584 from 5HT3 receptor in Sprague-Dawley albinus rat cerebral cortex membranes after 30 mins
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 390.55, ALogP 4.01, HBA 5, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): C[C@@H](N)Cc1ccc2c(c1)OCO2
InChIKey: NGBBVGZWCFBOGO-SSDOTTSWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Activity at DAT in rat synaptosomes assessed as release of [3H]DA after 5 mins by liquid scintillation counting method
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 179.22, ALogP 1.3, HBA 3, HBD 1, PSA 44.48, QED 0.74
Compound (SMILES): CN[C@H](C)Cc1ccccc1
InChIKey: MYWUZJCMWCOHBA-SECBINFHSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activation of mouse TAAR1 transmembrane domain 7 Tyr287(7.39)Asn mutant expressed in HEK293 cells assessed as stimulation of cAMP production after 1 hr by chemiluminescent assay
Measurement: EC50 = 1596 nM (pChEMBL 5.800000190734863)
Descriptors: MW 149.24, ALogP 1.84, HBA 1, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(CCCN/C(=N\C#N)c2ccccn2)CC1
InChIKey: QDINHVYVESYLKG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat corpora striatum dopamine D1 receptor after 15 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.48, ALogP 2.12, HBA 6, HBD 1, PSA 76.78, QED 0.34
Compound (SMILES): Cc1cccc(N2CCN(CCCN/C(=N\C#N)c3ccccn3)CC2)c1C
InChIKey: JHFSEBODCGAYRF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat corpora striatum dopamine D2 receptor after 15 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 376.51, ALogP 2.73, HBA 5, HBD 1, PSA 67.55, QED 0.36
Compound (SMILES): N#C/N=C(\NCCCN1CCN(c2ncccn2)CC1)c1ccccn1
InChIKey: DLTDRUFHRWCSNO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat corpora striatum dopamine D2 receptor after 15 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 350.43, ALogP 0.9, HBA 7, HBD 1, PSA 93.33, QED 0.36
Compound (SMILES): N#C/N=C(\NCCCN1CCN(c2ccccn2)CC1)c1ccccn1
InChIKey: RYRUUOFCTXRLPJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat corpora striatum dopamine D2 receptor after 15 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 349.44, ALogP 1.51, HBA 6, HBD 1, PSA 80.44, QED 0.37
Compound (SMILES): Cl.O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCCN(Cc1ccccc1)C3
InChIKey: DSRNDKNGQPKUQR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 assessed as inhibition of fluorescent metabolite formation
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 420.9, ALogP 3.54, HBA 5, HBD 1, PSA 63.03, QED 0.55
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: XGFIVOHFTMYGLC-JZVHMONDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant KOR expressed in CHO cells assessed as calcium mobilization by Fluo-4 AM based fluorescence analysis
Measurement: EC50 = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 699.81, ALogP -0.14, HBA 8, HBD 8, PSA 234.84, QED 0.15
Compound (SMILES): O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c2cn3c(n2)sc2ccccc23)cc1
InChIKey: WUCNRALGPZNATI-SANMLTNESA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q75ZY9
Assay: Inhibition of Met-triggered cell scattering in HGF-stimulated MDCK cells preincubated for overnight before HGF challenge measured after 24 to 48 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 666.65, ALogP 8.16, HBA 5, HBD 2, PSA 75.5, QED 0.16
Compound (SMILES): COc1ccc(-c2sc(/N=C/c3ccc(N(C)CCC#N)cc3)c(C#N)c2C)cc1OC
InChIKey: UZBOQGXUHIEDSC-LQKURTRISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 444.56, ALogP 5.71, HBA 7, HBD 0, PSA 81.64, QED 0.42
Compound (SMILES): COc1ccc(-c2sc(/N=C/c3ccc(-c4ccccc4)cc3)c(C#N)c2C)cc1OC
InChIKey: DPVYRXNZNFJFRP-STBIYBPSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.55, ALogP 7.03, HBA 5, HBD 0, PSA 54.61, QED 0.3
Compound (SMILES): CCOCCOc1cccc(C(=O)NCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: BBDKMDPFSHNKJZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from pig D1 receptor in striatal membrane
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 441.57, ALogP 3.05, HBA 6, HBD 1, PSA 63.27, QED 0.51
Compound (SMILES): CCOCCOc1cccc(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: GJEUOGHJJUBVHW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from pig D1 receptor in striatal membrane
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 455.6, ALogP 3.44, HBA 6, HBD 1, PSA 63.27, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cccc(OCCOCCOCCOCCOc3cccc(C(=O)NCCCN4CCN(c5ccccc5OC)CC4)c3)c2)CC1
InChIKey: HFOIDKHQFBQZMF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from pig D1 receptor in striatal membrane
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 897.13, ALogP 5.1, HBA 13, HBD 2, PSA 135.77, QED 0.07
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cccc(OCCOCCOCCOCCOc3cccc(C(=O)NCCCCN4CCN(c5ccccc5OC)CC4)c3)c2)CC1
InChIKey: LEFBFLOSCAEZAG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from pig D1 receptor in striatal membrane
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 925.18, ALogP 5.88, HBA 13, HBD 2, PSA 135.77, QED 0.06
Compound (SMILES): CCOCCOCc1ccc(C(=O)NCCCN2CCN(c3ccccc3OC)CC2)cc1
InChIKey: HMLJHBVGLCIEGH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from pig D1 receptor in striatal membrane
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 455.6, ALogP 3.19, HBA 6, HBD 1, PSA 63.27, QED 0.47
Compound (SMILES): CCOCCOCc1ccc(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)cc1
InChIKey: CTWFQXKVAMVTEI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from pig D1 receptor in striatal membrane
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 469.63, ALogP 3.58, HBA 6, HBD 1, PSA 63.27, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2ccc(COCCOCCOCCOCCOCc3ccc(C(=O)NCCCN4CCN(c5ccccc5OC)CC4)cc3)cc2)CC1
InChIKey: LLJNHDOQJFYFCL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from pig D1 receptor in striatal membrane
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 925.18, ALogP 5.37, HBA 13, HBD 2, PSA 135.77, QED 0.07
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(COCCOCCOCCOCCOCc3ccc(C(=O)NCCCCN4CCN(c5ccccc5OC)CC4)cc3)cc2)CC1
InChIKey: BYUVKVSQQDHYKB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from pig D1 receptor in striatal membrane
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 953.23, ALogP 6.15, HBA 13, HBD 2, PSA 135.77, QED 0.05