lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3C(=O)OC)CC2)C1c1ccc(F)c(F)c1
InChIKey: FANFEKCLDFPOHE-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against Alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 585.61, ALogP 3.19, HBA 8, HBD 2, PSA 120.52, QED 0.36
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3[N+](=O)[O-])C[C@@H]2C)C1c1ccc(F)c(F)c1
InChIKey: JCWKQYAUPMXURC-LFUZPPSTSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against Alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 586.6, ALogP 3.7, HBA 8, HBD 2, PSA 137.36, QED 0.21
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc(F)cc2F)N(C(=O)NCCCN2CCN(c3ccccc3C(N)=O)CC2)C(=O)N1
InChIKey: AVZNXYFYVNZTRE-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against Alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 569.61, ALogP 2.2, HBA 6, HBD 4, PSA 154.1, QED 0.34
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccc(Cl)cc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: PKOIYURUOMCFSD-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against Alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 562.02, ALogP 4.05, HBA 6, HBD 2, PSA 94.22, QED 0.39
Compound (SMILES): COCC1=C(C(=O)OC)C(c2cc(F)c(F)c(F)c2)N(C(=O)N2CCC(N3CCC(C(=O)OC)(c4ccccc4)CC3)CC2)C(=O)N1
InChIKey: IAPFEDPQSKFUSX-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 658.67, ALogP 4.03, HBA 8, HBD 1, PSA 117.72, QED 0.35
Compound (SMILES): COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCN(c3ccccc3OC)CC2)C1c1ccc(F)c(F)c1
InChIKey: AOIKUDXNCODUKV-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity against Alpha-1D adrenergic receptor (recombinant human receptor) using [3H]-prazosin.
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 540.66, ALogP 5.19, HBA 7, HBD 0, PSA 57.61, QED 0.31
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(OC(C)=O)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: YARZXKRRRMSSKW-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 584.62, ALogP 4.13, HBA 7, HBD 2, PSA 117.28, QED 0.35
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(CCCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: VKJWHZVTJUKYAU-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 569.65, ALogP 4.86, HBA 6, HBD 1, PSA 88.18, QED 0.33
Compound (SMILES): COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)N2CCC(N3CCC(C(=O)OC)(c4ccccc4)CC3)CC2)C(=O)N1
InChIKey: FQUQPNDGBZDOFM-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 5280 nM (pChEMBL 5.28000020980835)
Descriptors: MW 640.68, ALogP 3.9, HBA 8, HBD 1, PSA 117.72, QED 0.45
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(c3ccc(F)cc3)(c3ccc(F)cc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: ABJKTLXATIQLEH-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 638.66, ALogP 5.94, HBA 5, HBD 2, PSA 90.98, QED 0.18
Compound (SMILES): CCC1=C(C(=O)OC)C(c2ccc(F)cc2F)N(C(=O)NCCCN2CCN(c3ccccc3C(N)=O)CC2)C(=O)N1
InChIKey: ZTAFSHDVHGVXTJ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against Alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 584.62, ALogP 2.89, HBA 7, HBD 3, PSA 137.31, QED 0.3
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccc(C(C)=O)cc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: VOBJKTXVNRAUOO-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against Alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 569.61, ALogP 3.6, HBA 7, HBD 2, PSA 111.29, QED 0.28
Compound (SMILES): CC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3C(N)=O)CC2)C1c1ccc(F)c(F)c1
InChIKey: MGEPWLHHOOYNQU-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against Alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 554.6, ALogP 2.91, HBA 6, HBD 3, PSA 128.08, QED 0.43
Compound (SMILES): CC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3C(N)=O)CC2)C1c1cc(F)c(F)c(F)c1
InChIKey: XQFNJNZLLWMIES-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against Alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 572.59, ALogP 3.05, HBA 6, HBD 3, PSA 128.08, QED 0.33
Compound (SMILES): Nc1ncnc2c1ncn2/C=C1/CC1COP(=O)(O)P(=O)(O)P(=O)(O)O
InChIKey: LKLMGCFUHMAWCU-KXFIGUGUSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (RT M184I)
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 425.17, ALogP 0.75, HBA 9, HBD 5, PSA 210.98, QED 0.41
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(c3ccc(C)cc3)(c3ccccc3C)CC2)C1c1ccc(F)c(F)c1
InChIKey: ARVUOFMRSSPQPL-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 630.74, ALogP 6.28, HBA 5, HBD 2, PSA 90.98, QED 0.23
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC3(CCCc4ccccc43)CC2)C1c1ccc(F)c(F)c1
InChIKey: ONHPZAPIATURQR-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 566.65, ALogP 4.95, HBA 5, HBD 2, PSA 90.98, QED 0.38
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3OC)CC2)C1c1ccc(F)c(F)c1
InChIKey: VRERDSWPFMZSEX-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against Alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 557.6, ALogP 3.41, HBA 7, HBD 2, PSA 103.45, QED 0.38
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc2nonc2c1
InChIKey: LUKZCSDJGOLWJZ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against Alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 590.64, ALogP 3.04, HBA 10, HBD 2, PSA 156.2, QED 0.3
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc(F)cc1F
InChIKey: RUSCEAPEVNUTMN-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against Alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 584.62, ALogP 3.78, HBA 7, HBD 2, PSA 117.28, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)Oc2ccc3c(C)c(C)c(=O)oc3c2)cc1
InChIKey: VBPNIRNKMDDCEE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human supersomes MAOB
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 360.39, ALogP 3.19, HBA 6, HBD 0, PSA 82.81, QED 0.52
Compound (SMILES): Cc1c(C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(S(C)(=O)=O)CC2)c(C)c2c1OC(C)(C)CC2
InChIKey: ONUNOWVVELQNRN-DEOSSOPVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 74131.02 nM (pChEMBL 4.130000114440918)
Descriptors: MW 619.81, ALogP 1.99, HBA 7, HBD 3, PSA 162.96, QED 0.3
Compound (SMILES): CC(C)=CCn1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1
InChIKey: PTQDCTWMECJFBE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 309.33, ALogP 2.28, HBA 8, HBD 1, PSA 100.06, QED 0.58
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC(=O)/C(=C/c3cccc(Cl)c3)C1C2
InChIKey: WWQRFGGUJLZJAY-YBFXNURJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Ability to inhibit [3H]DADLE binding to rat brain delta receptor
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 367.88, ALogP 4.43, HBA 3, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: SFQLGHQUUPLEHJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from Adenosine A2b receptor expressed in CHO cells; range 55-68
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 464.92, ALogP 5.08, HBA 8, HBD 2, PSA 115.17, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(CCC(C)C)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: ZVVJMBSLHODZLV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-SCH- 58261 from human adenosine A2A receptor expressed in CHO cells; range 47-78
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 460.5, ALogP 4.43, HBA 9, HBD 2, PSA 124.4, QED 0.37
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC(=O)/C(=C/c3ccc(I)cc3)C1C2
InChIKey: JVWALUCLXYLHJN-YBFXNURJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Ability to inhibit [3H]DADLE binding to rat brain delta receptor
Measurement: Ki = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 459.33, ALogP 4.39, HBA 3, HBD 1, PSA 40.54, QED 0.54
Compound (SMILES): COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(C#N)(c3ccc(F)cc3)CC2)C(=O)N1
InChIKey: MMJIOQBMUWSARZ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 599.61, ALogP 3.9, HBA 7, HBD 2, PSA 124, QED 0.33
Compound (SMILES): COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(C#N)(c3cccc(F)c3)CC2)C(=O)N1
InChIKey: FSLHHCTXUZIEFO-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 599.61, ALogP 3.9, HBA 7, HBD 2, PSA 124, QED 0.33
Compound (SMILES): CCCCOC(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: DCKHDUGQQROSRP-QFIPXVFZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 3097.42 nM (pChEMBL 5.510000228881836)
Descriptors: MW 453.56, ALogP 3.36, HBA 5, HBD 3, PSA 122.34, QED 0.19
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc(Cl)cc1
InChIKey: LMLCPHRNHLEZIN-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against Alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 583.09, ALogP 4.16, HBA 7, HBD 2, PSA 117.28, QED 0.35
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc(C)cc1
InChIKey: WCGXKZZNDLNAMK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against Alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 562.67, ALogP 3.81, HBA 7, HBD 2, PSA 117.28, QED 0.37
Compound (SMILES): COCC1=C(C(=O)OC)C(c2cc(F)c(F)cc2F)N(C(=O)NCCCN2CCN(c3ccccc3C(N)=O)CC2)C(=O)N1
InChIKey: JHAYORQLJMSTOO-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against Alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 618.61, ALogP 2.26, HBA 8, HBD 3, PSA 146.54, QED 0.21
Compound (SMILES): COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCN(c3ccccc3C(N)=O)CC2)C(=O)N1
InChIKey: FXFOLWSUKNFCFK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against Alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 600.62, ALogP 2.13, HBA 8, HBD 3, PSA 146.54, QED 0.28
Compound (SMILES): N#CCCn1nnc(-c2ccc(OCc3cccc(Cl)c3)cc2)n1
InChIKey: CJRBQVCIDSDTGK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 339.79, ALogP 3.49, HBA 6, HBD 0, PSA 76.62, QED 0.69
Compound (SMILES): COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(c3ccccc3C(F)(F)F)CC2)C1c1ccc(F)c(F)c1
InChIKey: HXUMKMQRTFHLCC-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity against Alpha-1D adrenergic receptor (recombinant human receptor) using [3H]-prazosin.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 577.64, ALogP 7.26, HBA 5, HBD 0, PSA 45.14, QED 0.18
Compound (SMILES): COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(CCCCCN2CCC(C#N)(c3ccccc3)CC2)C(C)=N1
InChIKey: JCTVCYAMDFKFLR-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity against Alpha-1D adrenergic receptor (recombinant human receptor) using [3H]-prazosin.
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 564.68, ALogP 5.54, HBA 7, HBD 0, PSA 78.16, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccc(OC)cc3C)CC2)C1c1ccc(F)c(F)c1
InChIKey: VYEWPTHCXXZXSS-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against Alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 571.63, ALogP 3.72, HBA 7, HBD 2, PSA 103.45, QED 0.37
Compound (SMILES): COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(C#N)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: FCYFDSIYOJMHFF-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity against Alpha-1D adrenergic receptor (recombinant human receptor) using [3H]-prazosin.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 534.65, ALogP 5.91, HBA 6, HBD 0, PSA 68.93, QED 0.3
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC3(CC2)C(=O)Oc2ccccc23)C1c1ccc(F)c(F)c1
InChIKey: XAFUDJXOIRWNFS-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 568.58, ALogP 3.53, HBA 7, HBD 2, PSA 117.28, QED 0.31
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(c3cc(C)cc(C)c3)(c3cc(C)cc(C)c3)CC2)C1c1ccc(F)c(F)c1
InChIKey: DXKDPMJFFBCJSB-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 658.79, ALogP 6.89, HBA 5, HBD 2, PSA 90.98, QED 0.2
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC3(CC2)OC(=O)Cc2ccccc23)C1c1ccc(F)c(F)c1
InChIKey: JWSQOVQOBFTBTR-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 582.6, ALogP 3.67, HBA 7, HBD 2, PSA 117.28, QED 0.39
Compound (SMILES): CC(C)n1cnc2c(C(=O)NC3CC4CCC(C3)N4C)cc(Cl)cc21
InChIKey: JKCPJPRSHXMMGA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity for 5-hydroxytryptamine 3 receptor by displacement of [3H](R)-zacopride from ondansetron-treated NG-108-15 cell membranes
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 360.89, ALogP 3.63, HBA 4, HBD 1, PSA 50.16, QED 0.91
Compound (SMILES): COC(=O)C1=C(C)N=C(C)N(CCC[C@H](C)CN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: KTSCUAMGSPLOJT-VUUJKMBOSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity against Alpha-1D adrenergic receptor (recombinant human receptor) using [3H]-prazosin.
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 581.7, ALogP 5.81, HBA 7, HBD 0, PSA 71.44, QED 0.33
Compound (SMILES): COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: UJELWGXJMXZTIC-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity against Alpha-1D adrenergic receptor (recombinant human receptor) using [3H]-prazosin.
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 567.68, ALogP 5.56, HBA 7, HBD 0, PSA 71.44, QED 0.28
Compound (SMILES): CCN(CC)c1nc2ccccc2c(=O)o1
InChIKey: YUOGOXAGVKDFJT-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 218.26, ALogP 2.03, HBA 4, HBD 0, PSA 46.34, QED 0.79
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3C(N)=O)CC2)C1c1cc(F)c(F)c(F)c1
InChIKey: CMSFKMOGRSBIOR-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against Alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 588.59, ALogP 2.64, HBA 7, HBD 3, PSA 137.31, QED 0.25
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(C#N)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: MVTUYOJHINYPHS-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 551.59, ALogP 4.14, HBA 6, HBD 2, PSA 114.77, QED 0.4
Compound (SMILES): COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: QMEPUSMYDLGAOV-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity against Alpha-1D adrenergic receptor (recombinant human receptor) using [3H]-prazosin.
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 585.74, ALogP 7.44, HBA 5, HBD 0, PSA 45.14, QED 0.18
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3cccc([N+](=O)[O-])c3)CC2)C1c1ccc(F)c(F)c1
InChIKey: SPQUMXVYBSRSIK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against Alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 572.57, ALogP 3.31, HBA 8, HBD 2, PSA 137.36, QED 0.21
Compound (SMILES): Fc1ccc(C(OCCN2CC3CCC(C2)N3Cc2cc3ccccc3[nH]2)c2ccc(F)cc2)cc1
InChIKey: POOIGJPESWBTGB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA reuptake in rat caudate homogenate.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 487.59, ALogP 5.9, HBA 3, HBD 1, PSA 31.5, QED 0.34
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc([C@H]2O[C@@H](CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)C[C@@H](c3ccc(CO)cc3)O2)cc1)NO
InChIKey: BHUZLJOUHMBZQY-YXQOSMAKSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8
Measurement: Ki = 143.1 nM (pChEMBL 6.840000152587891)
Descriptors: MW 721.88, ALogP 8.62, HBA 9, HBD 4, PSA 143.15, QED 0.03
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@@H](CC(=O)O)Cc1ccccc1
InChIKey: PGOLWKTUHWHYJS-KUAXMQRVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]CCK-8 binding to Cholecystokinin type A receptor of rat pancreas
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 557.69, ALogP 5.22, HBA 4, HBD 4, PSA 120.52, QED 0.27
Compound (SMILES): COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCN(c3ccccc3C(=O)OC)CC2)C1c1ccc(F)c(F)c1
InChIKey: JYFJUOGHGPLWFO-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity against Alpha-1D adrenergic receptor (recombinant human receptor) using [3H]-prazosin.
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 568.67, ALogP 4.97, HBA 8, HBD 0, PSA 74.68, QED 0.3
Compound (SMILES): CC1=C(c2ccc(O)cc2)C2(Cc3ccccc3C2)c2ccc(O)cc21
InChIKey: HXXGIDLDLCJJDB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06211
Assay: Binding affinity for Rat Estrogen receptor-alpha
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 340.42, ALogP 5.08, HBA 2, HBD 2, PSA 40.46, QED 0.65
Compound (SMILES): Nc1ncnc2c1ncn2/C=C1\CC1COP(=O)(O)P(=O)(O)P(=O)(O)O
InChIKey: LKLMGCFUHMAWCU-QHHAFSJGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (RT M184I)
Measurement: Ki = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 425.17, ALogP 0.75, HBA 9, HBD 5, PSA 210.98, QED 0.41
Compound (SMILES): Nc1ncnc2c1ncn2C1CC(CSCCC(N)C(=O)O)C(O)C1O
InChIKey: MZBVTOOFTWJQRK-UHFFFAOYSA-N
Target: Histamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P50135
Assay: Inhibition constant was evaluated against Histamine N-methyl-transferase
Measurement: Ki = 59800 nM (pChEMBL 4.21999979019165)
Descriptors: MW 382.45, ALogP -0.77, HBA 10, HBD 5, PSA 173.4, QED 0.38
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: VNYMBUMHKREEFE-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 526.58, ALogP 4.46, HBA 5, HBD 2, PSA 90.98, QED 0.41
Compound (SMILES): COC(=O)C1=C(C)N=C(C)N(CCC[C@H](C)CN2CCC(C#N)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: IYHKQABMQSZQIQ-VUUJKMBOSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity against Alpha-1D adrenergic receptor (recombinant human receptor) using [3H]-prazosin.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 548.68, ALogP 6.16, HBA 6, HBD 0, PSA 68.93, QED 0.35
Compound (SMILES): CNC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc(F)cc1F
InChIKey: DCGSNFHTNRDXFG-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity against Alpha-1D adrenergic receptor (recombinant human receptor) using [3H]-prazosin.
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 566.69, ALogP 5.14, HBA 6, HBD 1, PSA 74.24, QED 0.32
Compound (SMILES): COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(C#N)(c3ccccc3F)CC2)C(=O)N1
InChIKey: GDBMQKGUAQWBLZ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 599.61, ALogP 3.9, HBA 7, HBD 2, PSA 124, QED 0.33
Compound (SMILES): CO[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIKey: FNAHUZTWOVOCTL-XSSYPUMDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from recombinant mu opioid receptor expressed in C6 cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 299.37, ALogP 1.85, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)C1c1ccc(F)c(F)c1
InChIKey: KTTHVCJSRNMDJY-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against Alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 595.57, ALogP 4.42, HBA 6, HBD 2, PSA 94.22, QED 0.28
Compound (SMILES): COC(=O)C1=C(C)N=C(C)N(CCC[C@@H](C)CN2CCC(C#N)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: IYHKQABMQSZQIQ-VWRCBCJMSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity against Alpha-1D adrenergic receptor (recombinant human receptor) using [3H]-prazosin.
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 548.68, ALogP 6.16, HBA 6, HBD 0, PSA 68.93, QED 0.35
Compound (SMILES): COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(C#N)(c3ccccc3)CC2)C(=O)N1
InChIKey: JXDBPRQKWGFDFQ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 581.62, ALogP 3.76, HBA 7, HBD 2, PSA 124, QED 0.34
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@H](CC(=O)O)Cc1ccccc1
InChIKey: PGOLWKTUHWHYJS-VRJYPAKCSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Cholecystokinin type B receptor binding assay performed on homogenized cerebral cortex from male mouse
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 557.69, ALogP 5.22, HBA 4, HBD 4, PSA 120.52, QED 0.27
Compound (SMILES): OCCn1nnc(-c2ccc(OCc3cccc(Cl)c3)cc2)n1
InChIKey: QJBIOEMCLRCGAK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase B
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 330.78, ALogP 2.56, HBA 6, HBD 1, PSA 73.06, QED 0.75
Compound (SMILES): COc1cccc2c1CCN2Cc1cnc2nc(N)nc(N)c2c1C
InChIKey: JDXBLGTZYYEWKD-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Dihydrofolate Reductase of Toxoplasma gondii.
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 336.4, ALogP 2.07, HBA 7, HBD 2, PSA 103.18, QED 0.75
Compound (SMILES): COc1ccc2c(c1)CCN2Cc1cnc2nc(N)nc(N)c2c1C
InChIKey: HPIFEYOJUAALDG-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Dihydrofolate Reductase of Toxoplasma gondii.
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 336.4, ALogP 2.07, HBA 7, HBD 2, PSA 103.18, QED 0.75
Compound (SMILES): N#CCCn1nnc(-c2ccc(OCc3ccccc3)cc2)n1
InChIKey: FWRQMAVAOSMPTQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase A
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 305.34, ALogP 2.83, HBA 6, HBD 0, PSA 76.62, QED 0.7
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc(F)cc2F)N(C(=O)NCCCN2CCC(C#N)(c3ccccc3)CC2)C(=O)N1
InChIKey: PGWWSFHSBLBNGD-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 550.61, ALogP 3.84, HBA 5, HBD 3, PSA 131.56, QED 0.43
Compound (SMILES): COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: YXSIJTCCPXNLJX-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity against Alpha-1D adrenergic receptor (recombinant human receptor) using [3H]-prazosin.
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 509.64, ALogP 6.24, HBA 5, HBD 0, PSA 45.14, QED 0.3
Compound (SMILES): COc1ccc(-c2ccccc2)cc1NCc1cnc2nc(N)nc(N)c2c1C
InChIKey: DTJIMLYSVZNISK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Dihydrofolate Reductase of Toxoplasma gondii.
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 386.46, ALogP 3.79, HBA 7, HBD 3, PSA 111.97, QED 0.48
Compound (SMILES): COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(c3ccccc3OC)CC2)C1c1ccc(F)c(F)c1
InChIKey: WMJYLKOESTVKAR-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity against Alpha-1D adrenergic receptor (recombinant human receptor) using [3H]-prazosin.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 539.67, ALogP 6.25, HBA 6, HBD 0, PSA 54.37, QED 0.26
Compound (SMILES): COc1cc2nc(N(C)CCSSCCN(C)C(=O)c3ccc(CN(C)C)o3)nc(N)c2cc1OC
InChIKey: KYABJAUFLBOWPP-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonism of norepinephrine induced contraction of rat isolated thoracic aorta.
Measurement: Kd = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 534.71, ALogP 3.47, HBA 11, HBD 1, PSA 110.19, QED 0.26
Compound (SMILES): COc1cc2nc(N(C)CCSSCCN(C)C(=O)c3ccc(CCl)o3)nc(N)c2cc1OC
InChIKey: MTOQGCSXHRSHJY-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonism of norepinephrine induced contraction of rat isolated thoracic aorta.
Measurement: Kd = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 526.08, ALogP 4.15, HBA 10, HBD 1, PSA 106.95, QED 0.21
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3cn[nH]c3)nc21
InChIKey: RIPOGUPNVLZOCZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against mutant reverse transcriptase of L100I was determined which is in turn resistant TIBO
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 320.36, ALogP 2.61, HBA 5, HBD 1, PSA 78.01, QED 0.79
Compound (SMILES): CCOc1ccc(-c2nc3cc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)ccc3[nH]2)cc1
InChIKey: PRDFBSVERLRRMY-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Inhibition of human liver OATP1B3 expressed in HEK293 Flp-In cells assessed as reduction in [3H]E17-betaG uptake incubated for 5 mins by scintillation counting
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 452.56, ALogP 4.92, HBA 5, HBD 2, PSA 73.07, QED 0.4
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3C#N)CC2)C1c1ccc(F)c(F)c1
InChIKey: UIJPUNVNCOWEMQ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against Alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 552.58, ALogP 3.27, HBA 7, HBD 2, PSA 118.01, QED 0.4
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(C)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: WXDGGVRRTFHCJF-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 540.61, ALogP 4.63, HBA 5, HBD 2, PSA 90.98, QED 0.39
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC3(CCc4ccccc43)CC2)C1c1ccc(F)c(F)c1
InChIKey: VOWPOPUYBMDWNA-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 552.62, ALogP 4.56, HBA 5, HBD 2, PSA 90.98, QED 0.41
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)N2CCC(N3CCC(C(=O)OC)(c4ccccc4)CC3)CC2)C1c1ccc(F)c(F)c1
InChIKey: GAQHMLXJZZLREV-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 610.66, ALogP 4.27, HBA 7, HBD 1, PSA 108.49, QED 0.5
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3C)CC2)C1c1ccc(F)c(F)c1
InChIKey: HGFSCAYRXIIXIL-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against Alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 541.6, ALogP 3.71, HBA 6, HBD 2, PSA 94.22, QED 0.41
Compound (SMILES): CN1C(=O)c2cccnc2N(C2CC2)c2nc(-c3cn[nH]c3)ccc21
InChIKey: YSHVGBBWHQFDTL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against mutant reverse transcriptase of L100I was determined which is in turn resistant TIBO
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 332.37, ALogP 2.76, HBA 5, HBD 1, PSA 78.01, QED 0.78
Compound (SMILES): COc1ccc([C@H](CC(=O)O)N2CCN(CCCc3ccc4c(n3)NCCC4)C2=O)cn1
InChIKey: HGFOOLONGOBCMP-IBGZPJMESA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 439.52, ALogP 2.73, HBA 6, HBD 2, PSA 107.89, QED 0.62
Compound (SMILES): COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc(F)cc1F
InChIKey: ZOBKHHUMXIJHCW-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity against Alpha-1D adrenergic receptor (recombinant human receptor) using [3H]-prazosin.
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 567.68, ALogP 5.56, HBA 7, HBD 0, PSA 71.44, QED 0.28
Compound (SMILES): OC1(c2cc3ccccc3s2)CN2CCC1CC2
InChIKey: VWODLLGDEPWJCB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Binding affinity for muscarinic acetylcholine receptor M3 by measuring displacement of [3H]QNB from guinea pig parotid gland
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 259.37, ALogP 2.81, HBA 3, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3cccc(CCl)c3)nc(N)c2cc1OC
InChIKey: CFTWHHOECOTFCI-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonism of norepinephrine induced contraction of rat isolated thoracic aorta.
Measurement: Kd = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 500.04, ALogP 4.74, HBA 7, HBD 1, PSA 93.81, QED 0.28
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3ccc(N)nc3)nc21
InChIKey: JEORFMMREVWKES-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against mutant reverse transcriptase of L100I was determined which is in turn resistant TIBO
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 346.39, ALogP 2.87, HBA 6, HBD 1, PSA 88.24, QED 0.77
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccc(OC)cc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: FVPNEWFMSBECIY-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against Alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 557.6, ALogP 3.41, HBA 7, HBD 2, PSA 103.45, QED 0.38
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC3(CC2)OC(=O)c2ccccc23)C1c1ccc(F)c(F)c1
InChIKey: MWRJZYVRTRKJED-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 568.58, ALogP 3.74, HBA 7, HBD 2, PSA 117.28, QED 0.4
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(OC)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: FUAZJQZXKXKCSP-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 556.61, ALogP 4.22, HBA 6, HBD 2, PSA 100.21, QED 0.37
Compound (SMILES): CN(C)C1C2CCC(CC2O)C1c1ccccc1
InChIKey: WSESHWZVUAAHCK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Selectivity for the Serotonin transporter using [3H]paroxetine binding assay
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 245.37, ALogP 2.49, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CN(C)C1C2CCC(CC2=O)C1c1ccccc1
InChIKey: ZZMFVOLMDOEQOA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Selectivity for the Serotonin transporter using [3H]paroxetine binding assay
Measurement: IC50 = 31400 nM (pChEMBL 4.5)
Descriptors: MW 243.35, ALogP 2.7, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): CC(=O)OC1CC2CCC1C(N(C)C)C2c1ccccc1
InChIKey: XFWUBTOVNIICAF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Selectivity for the Serotonin transporter using [3H]paroxetine binding assay
Measurement: IC50 = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 287.4, ALogP 3.06, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Nc1nc2c([nH]1)c(=O)n(CC1CC1)c(=O)n2CC1CC1
InChIKey: KSPYMJJKQMWWNB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Concentration required to inhibit 50% activity of phosphodiesterase VA isoenzyme at 100 uM
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 275.31, ALogP 0.29, HBA 6, HBD 2, PSA 98.7, QED 0.84
Compound (SMILES): Nc1nccs1
InChIKey: RAIPHJJURHTUIC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 100.15, ALogP 0.73, HBA 3, HBD 1, PSA 38.91, QED 0.52
Compound (SMILES): COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3ccc(CCl)cc3)nc(N)c2cc1OC
InChIKey: UIQGXHPFAXTQFN-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonism of norepinephrine induced contraction of rat isolated thoracic aorta.
Measurement: Kd = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 500.04, ALogP 4.74, HBA 7, HBD 1, PSA 93.81, QED 0.28
Compound (SMILES): COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3ccccc3CN(C)C)nc(N)c2cc1OC
InChIKey: PENQVTYQBISCOC-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonism of norepinephrine induced contraction of rat isolated thoracic aorta.
Measurement: Kd = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 508.67, ALogP 4.06, HBA 8, HBD 1, PSA 97.05, QED 0.35
Compound (SMILES): C1=C(c2ccccc2)C2(Cc3ccccc3C2)c2ccccc21
InChIKey: JDAYHXPHXPCKKX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06211
Assay: Binding affinity for Rat Estrogen receptor-alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.4, ALogP 5.28, HBA 0, HBD 0, PSA 0, QED 0.57
Compound (SMILES): COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCN(c3ccccc3C(N)=O)CC2)C1c1ccc(F)c(F)c1
InChIKey: JMWBXYKHUPFCLZ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity against Alpha-1D adrenergic receptor (recombinant human receptor) using [3H]-prazosin.
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 553.65, ALogP 4.28, HBA 7, HBD 1, PSA 91.47, QED 0.35
Compound (SMILES): CN(C)C1C2CCC(CC2OC(=O)c2ccccc2)C1c1ccccc1
InChIKey: RNZUABSIOANGLF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Selectivity for the Serotonin transporter using [3H]paroxetine binding assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 349.47, ALogP 4.36, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): Oc1ccc2c(c1)CC1(C2)C(c2ccccc2)=Cc2ccccc21
InChIKey: SGBUUCIHANKAQI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06211
Assay: Binding affinity for Rat Estrogen receptor-alpha
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 310.4, ALogP 4.98, HBA 1, HBD 1, PSA 20.23, QED 0.67
Compound (SMILES): COc1cc2c(cc1OC)N(Cc1cnc3nc(N)nc(N)c3c1C)CC2
InChIKey: BZNVHZNLTGLZKQ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Dihydrofolate Reductase of Toxoplasma gondii.
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 366.43, ALogP 2.08, HBA 8, HBD 2, PSA 112.41, QED 0.72
Compound (SMILES): Oc1cccc(C2=Cc3ccc(O)cc3C23Cc2ccccc2C3)c1
InChIKey: GWRXSPPQGAVBCP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06211
Assay: Binding affinity for Rat Estrogen receptor-alpha
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 326.4, ALogP 4.69, HBA 2, HBD 2, PSA 40.46, QED 0.68
Compound (SMILES): COCC1=NC(C)=C(C(=O)OC)C(c2ccc(F)c(F)c2)N1CCCCCN1CCC(C#N)(c2ccccc2)CC1
InChIKey: LPTPYTCKPRTUIS-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity against Alpha-1D adrenergic receptor (recombinant human receptor) using [3H]-prazosin.
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 564.68, ALogP 5.54, HBA 7, HBD 0, PSA 78.16, QED 0.26
Compound (SMILES): CSc1nc2ccccn2c(=N)c1S(=O)(=O)c1ccccc1
InChIKey: PUHRPYOPXGWCTE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human Cytochrome P450 1A2
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 331.42, ALogP 2.37, HBA 6, HBD 1, PSA 75.29, QED 0.59
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1cnc3nc(N)nc(N)c3c1C)CC2
InChIKey: MMSIAUDANZHRRG-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Dihydrofolate Reductase of Toxoplasma gondii.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 380.45, ALogP 2.07, HBA 8, HBD 2, PSA 112.41, QED 0.71
Compound (SMILES): COc1cc(NCc2cnc3nc(N)nc(N)c3c2C)c(-n2cccc2)cc1OC
InChIKey: ILPSSJNFDZTGRW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Dihydrofolate Reductase of Toxoplasma gondii.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 405.46, ALogP 2.92, HBA 9, HBD 3, PSA 126.13, QED 0.45
Compound (SMILES): COC(=O)C1=C(C)N=C(C)N(CCC[C@@H](C)CN2CCN(c3ccccc3C(N)=O)CC2)C1c1ccc(F)c(F)c1
InChIKey: BLFCXMMGSUUVCS-CUXXENAFSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity against Alpha-1D adrenergic receptor (recombinant human receptor) using [3H]-prazosin.
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 567.68, ALogP 4.52, HBA 7, HBD 1, PSA 91.47, QED 0.42
Compound (SMILES): COC(=O)C1=C(C)N=C(C)N(CCC[C@H](C)CN2CCN(c3ccccc3C(N)=O)CC2)C1c1ccc(F)c(F)c1
InChIKey: BLFCXMMGSUUVCS-OORIHMLWSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity against Alpha-1D adrenergic receptor (recombinant human receptor) using [3H]-prazosin.
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 567.68, ALogP 4.52, HBA 7, HBD 1, PSA 91.47, QED 0.42
Compound (SMILES): COC(=O)C1=C(C)N=C(C)N(Cc2cccc(CN3CCC(C(=O)OC)(c4ccccc4)CC3)c2)C1c1ccc(F)c(F)c1
InChIKey: BVILLZIQPZNAQJ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity against Alpha-1D adrenergic receptor (recombinant human receptor) using [3H]-prazosin.
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 601.69, ALogP 6.09, HBA 7, HBD 0, PSA 71.44, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3[N+](=O)[O-])CC1)C2
InChIKey: MJYITRIIINQALM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using s-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up to 3 mins by Ellman's method
Measurement: IC50 = 31100 nM (pChEMBL 4.510000228881836)
Descriptors: MW 424.5, ALogP 4.27, HBA 6, HBD 0, PSA 81.91, QED 0.49
Compound (SMILES): CNCCCCCCN(C)Cc1ccc(C(=O)N(C)CCCCCCN(C)c2nc(N)c3cc(OC)c(OC)cc3n2)cc1
InChIKey: DEJRQWNKBLUKLC-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonism of norepinephrine induced contraction of rat isolated thoracic aorta.
Measurement: Kd = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 607.84, ALogP 5.21, HBA 9, HBD 2, PSA 109.08, QED 0.17