lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCN(C(=O)OCc1ccc2c(c1)OCO2)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1
InChIKey: TYKUXRCFHITKJA-GVYVVWIYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 589.73, ALogP 4.54, HBA 7, HBD 1, PSA 91.78, QED 0.43
Compound (SMILES): C=CCN(C(=O)OCc1ccc(C(F)(F)F)cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1
InChIKey: MKNLUHGSMDKPJF-ZQAZVOLISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay
Measurement: IC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 613.72, ALogP 5.83, HBA 5, HBD 1, PSA 73.32, QED 0.36
Compound (SMILES): C=CCN(C(=O)OCc1ccc(OC(F)(F)F)cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1
InChIKey: XHXHVPDACROHEJ-UVMMSNCQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay
Measurement: IC50 = 6.15 nM (pChEMBL 8.210000038146973)
Descriptors: MW 629.72, ALogP 5.71, HBA 6, HBD 1, PSA 82.55, QED 0.34
Compound (SMILES): C=CCN(C(=O)OCc1ccc(S(C)(=O)=O)cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1
InChIKey: UPOJYFSHIYMTEC-DODOAAEWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay
Measurement: IC50 = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 623.82, ALogP 4.22, HBA 7, HBD 1, PSA 107.46, QED 0.4
Compound (SMILES): C=CCN(C(=O)OCc1ccc2nonc2c1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1
InChIKey: FVLUABNJOZKWTR-CMVGPNDKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay
Measurement: IC50 = 113.6 nM (pChEMBL 6.949999809265137)
Descriptors: MW 587.72, ALogP 4.35, HBA 8, HBD 1, PSA 112.24, QED 0.37
Compound (SMILES): C=CCN(C(=O)OCc1ccc(F)cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1
InChIKey: ZLICCGHJXNURPA-UVMMSNCQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay
Measurement: IC50 = 220.6 nM (pChEMBL 6.659999847412109)
Descriptors: MW 563.71, ALogP 4.95, HBA 5, HBD 1, PSA 73.32, QED 0.44
Compound (SMILES): C=CCN(C(=O)OCc1ccc(Cl)cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1
InChIKey: MHKFDBACUXPWSY-UVMMSNCQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay
Measurement: IC50 = 1.09 nM (pChEMBL 8.960000038146973)
Descriptors: MW 580.17, ALogP 5.47, HBA 5, HBD 1, PSA 73.32, QED 0.4
Compound (SMILES): C=CCN(C(=O)OCc1ccc(Br)cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1
InChIKey: ASURRQIJEAPFRY-UVMMSNCQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 624.62, ALogP 5.57, HBA 5, HBD 1, PSA 73.32, QED 0.37
Compound (SMILES): C=CCN(C(=O)NCc1ccccc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1
InChIKey: QODQWZFMABGTFZ-ZQAZVOLISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay
Measurement: IC50 = 37.7 nM (pChEMBL 7.420000076293945)
Descriptors: MW 544.74, ALogP 4.39, HBA 4, HBD 2, PSA 76.12, QED 0.46
Compound (SMILES): C=CCN(C(=O)NCc1ccc(F)cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1
InChIKey: IFBNGEQGWKVIJV-UVMMSNCQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay
Measurement: IC50 = 1.71 nM (pChEMBL 8.770000457763672)
Descriptors: MW 562.73, ALogP 4.52, HBA 4, HBD 2, PSA 76.12, QED 0.44
Compound (SMILES): C=CCN(C(=O)NCc1ccc(Cl)cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1
InChIKey: BFDKKSSXNZRHDX-UVMMSNCQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay
Measurement: IC50 = 2.66 nM (pChEMBL 8.569999694824219)
Descriptors: MW 579.19, ALogP 5.04, HBA 4, HBD 2, PSA 76.12, QED 0.41
Compound (SMILES): C=CCN(C(=O)NCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1
InChIKey: HRWCVSZBRYRXRI-UVMMSNCQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 589.74, ALogP 4.29, HBA 6, HBD 2, PSA 119.26, QED 0.24
Compound (SMILES): C=CCN(C(=O)NCc1ccc(C(F)(F)F)cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1
InChIKey: IMPVMIVUIIFSCA-ZQAZVOLISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay
Measurement: IC50 = 1.09 nM (pChEMBL 8.960000038146973)
Descriptors: MW 612.74, ALogP 5.4, HBA 4, HBD 2, PSA 76.12, QED 0.37
Compound (SMILES): C=CCN(C(=O)NCc1ccc(OC(F)(F)F)cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1
InChIKey: WNYFMQQMIAAIOF-UVMMSNCQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay
Measurement: IC50 = 6.15 nM (pChEMBL 8.210000038146973)
Descriptors: MW 628.74, ALogP 5.28, HBA 5, HBD 2, PSA 85.35, QED 0.35
Compound (SMILES): C=CCN(C(=O)NCc1ccc(F)cc1F)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1
InChIKey: NJPKXRZXJBFFPB-CMVGPNDKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay
Measurement: IC50 = 1.62 nM (pChEMBL 8.789999961853027)
Descriptors: MW 580.72, ALogP 4.66, HBA 4, HBD 2, PSA 76.12, QED 0.42
Compound (SMILES): C=CCN(C(=O)NCc1ccc(F)c(F)c1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1
InChIKey: TYGOFMUGGFHXDW-CMVGPNDKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay
Measurement: IC50 = 1.69 nM (pChEMBL 8.770000457763672)
Descriptors: MW 580.72, ALogP 4.66, HBA 4, HBD 2, PSA 76.12, QED 0.42
Compound (SMILES): C=CCN(C(=O)NCc1ccc(S(=O)(=O)NC)cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1
InChIKey: ZQKWOOVRQATPOI-DODOAAEWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay
Measurement: IC50 = 2.93 nM (pChEMBL 8.529999732971191)
Descriptors: MW 637.85, ALogP 3.29, HBA 6, HBD 3, PSA 122.29, QED 0.33
Compound (SMILES): C=CCN(C(=O)NCc1ccc(S(=O)(=O)N(C)C)cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1
InChIKey: IUOKEVGFIRCTJQ-QGRQJHSQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 651.87, ALogP 3.64, HBA 6, HBD 2, PSA 113.5, QED 0.36
Compound (SMILES): CCCn1c(=O)[nH]c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(Br)cc4)cc3)cc21
InChIKey: CZMNVKKOAPTUHV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A2B receptor expressed in HEK293 cells after 30 mins
Measurement: Ki = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 497.35, ALogP 3.87, HBA 5, HBD 3, PSA 108.98, QED 0.36
Compound (SMILES): CCCn1c(=O)[nH]c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)cc21
InChIKey: IALOEOOQKZGYFE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A2B receptor expressed in HEK293 cells after 30 mins
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 436.44, ALogP 3.25, HBA 5, HBD 3, PSA 108.98, QED 0.41
Compound (SMILES): CCCn1c(=O)[nH]c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccccc4)cc3)cc21
InChIKey: MDOUOFIPUFQHAM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A2B receptor expressed in HEK293 cells after 30 mins
Measurement: Ki = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 418.45, ALogP 3.11, HBA 5, HBD 3, PSA 108.98, QED 0.43
Compound (SMILES): CCCn1c(=O)[nH]c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ccccc5)CC4)cc3)cc21
InChIKey: FCSRQVRABSHZTB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A2B receptor expressed in HEK293 cells after 30 mins
Measurement: Ki = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 487.56, ALogP 2.82, HBA 6, HBD 2, PSA 103.43, QED 0.42
Compound (SMILES): COc1cc(OC)c2c(c1)O/C(=C\c1ccc(O)cc1O)C2=O
InChIKey: QOXZWOQWCGKLOK-WCSRMQSCSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human MNT-1 cell lysates using L-DOPA as substrate assessed as reduction in melanin formation preincubated for 10 mins followed by substrate addition and measured by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.29, ALogP 2.73, HBA 6, HBD 2, PSA 85.22, QED 0.85
Compound (SMILES): O=C(c1ccc(Oc2ccc(F)cc2)nc1)N1CCCN(C2CCC2)CC1
InChIKey: IQOWHZHNGJXGHG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of radiolabeled astemizole from human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.44, ALogP 3.71, HBA 4, HBD 0, PSA 45.67, QED 0.82
Compound (SMILES): N#Cc1cccc(Oc2ccc(C(=O)N3CCCN(C4CC4)CC3)cn2)c1
InChIKey: IZZYEWRCWWNUKY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs
Measurement: Kd = 2.951 nM (pChEMBL 8.529999732971191)
Descriptors: MW 362.43, ALogP 3.06, HBA 5, HBD 0, PSA 69.46, QED 0.84
Compound (SMILES): N#Cc1cccc(Oc2ccc(C(=O)N3CCCN(C4CCC4)CC3)cn2)c1
InChIKey: WWZNPNMHGHEVNB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of radiolabeled astemizole from human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.46, ALogP 3.45, HBA 5, HBD 0, PSA 69.46, QED 0.82
Compound (SMILES): O=C(c1ccc(Oc2ccccc2)nc1)N1CCCN(C2CC2)CC1
InChIKey: HDCILHQMVLSSKP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells after 1 hr by scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 337.42, ALogP 3.18, HBA 4, HBD 0, PSA 45.67, QED 0.86
Compound (SMILES): O=C(c1ccc(Oc2ccccc2)nc1)N1CCCN(C2CCC2)CC1
InChIKey: RJCAOGYBDXETJS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to histamine H3 receptor in rat brain
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 351.45, ALogP 3.57, HBA 4, HBD 0, PSA 45.67, QED 0.84
Compound (SMILES): O=C1CCC2(N1)C1CC3CC(C1)CC2C3
InChIKey: CGXGSOKIYGVUOZ-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus
UniProt: P06821
Assay: Binding affinity to Influenza A Weybridge(H7N7) virus Matrix protein 2 by spectrophotometry
Measurement: Kd = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 205.3, ALogP 2.09, HBA 1, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): CCC1CCC2(N1)C1CC3CC(C1)CC2C3
InChIKey: JJOUOPDSZFMWGO-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus
UniProt: P06821
Assay: Binding affinity to Influenza A Weybridge(H7N7) virus Matrix protein 2 by spectrophotometry
Measurement: Kd = 5580 nM (pChEMBL 5.25)
Descriptors: MW 219.37, ALogP 3.34, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccnn3C)sc12
InChIKey: CPBGMRFHFZVCLS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 373.44, ALogP 2.66, HBA 7, HBD 1, PSA 89.35, QED 0.74
Compound (SMILES): Cc1cc(CNC(=O)c2nn(C)c3c2CCc2cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc2-3)ccn1
InChIKey: BMPXFYMECYEYOL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 523.65, ALogP 3.1, HBA 9, HBD 2, PSA 104.1, QED 0.4
Compound (SMILES): Cc1cc(CNC(=O)c2nn(CCCN)c3c2CCc2cnc(Nc4cccc(CC(=O)N(C)C)c4)nc2-3)ccn1
InChIKey: VVKMHTWFAUCCOD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 553.67, ALogP 2.8, HBA 9, HBD 3, PSA 143.95, QED 0.27
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccc2cc(-c3cccc(C(F)(F)F)c3)oc12
InChIKey: VKPRDKFASUKURC-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 480.36, ALogP 7.66, HBA 3, HBD 2, PSA 63.5, QED 0.29
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccc2cc(-c3ccccc3C(F)(F)F)oc12
InChIKey: PAUCPJHDYWRVOI-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 480.36, ALogP 7.66, HBA 3, HBD 2, PSA 63.5, QED 0.29
Compound (SMILES): CC(C)c1ccccc1-c1cc2cccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)c2o1
InChIKey: FBSXFOAICNTURH-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 454.45, ALogP 7.77, HBA 3, HBD 2, PSA 63.5, QED 0.32
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WVNNVFIQARDNCG-SXACLTSNSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8(SO3) from human CCK2 receptor expressed in human HEK293 cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1381.65
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VEMKPSHWNYIGPG-OHNIKRKESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 1507.12
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC1=O
InChIKey: YCEIOOXEUSAMIZ-RUJSPISNSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8(SO3) from human CCK2 receptor expressed in human HEK293 cells
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 1385.94
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)CSSC[C@@H](N)C1=O
InChIKey: OYHTUAKSBPLZSH-LTIDWATBSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8(SO3) from human CCK1 receptor expressed in human HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1358.58
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)CSSC[C@@H](N)C1=O
InChIKey: YDLLMSIGAKQIBS-KENXXWGUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 1408.64
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: TVINVHGLLFLSBP-XDVIOIQHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8(SO3) from human CCK2 receptor expressed in human HEK293 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 1419.66
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZUUGDHAKGUQZKD-IDLZVHLMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-NDP-alphaMSH from human MC4 receptor expressed in human HEK293 cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 1457.66
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZZVLKHHSRQKCEV-DVZSIOPJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-NDP-alphaMSH from human MC4 receptor expressed in human HEK293 cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 1507.72
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: AHRZYQWKXXBNHK-UGUSKUCGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-NDP-alphaMSH from human MC4 receptor expressed in human HEK293 cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1535.78
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JMDKMESJXNSGPX-PVDMSZGWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-NDP-alphaMSH from human MC4 receptor expressed in human HEK293 cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1478.72
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NENKRICCIWXRGU-KGPNUUHGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-NDP-alphaMSH from human MC4 receptor expressed in human HEK293 cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1450.67
Compound (SMILES): CCOCc1cc(-c2nc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)c(Cl)c3)sc2F)ccc1F
InChIKey: MAYZNMFRCGWSOM-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human TPO receptor expressed in rat BaF3 cells
Measurement: EC50 > 970 nM (pChEMBL 6.013000011444092)
Descriptors: MW 536.99, ALogP 5.23, HBA 7, HBD 2, PSA 104.65, QED 0.41
Compound (SMILES): CCCCc1cc(-c2nc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)c(Cl)c3)sc2F)ccc1F
InChIKey: YJRYUICTQJZWSQ-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human TPO receptor expressed in rat BaF3 cells
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 535.02, ALogP 6.03, HBA 6, HBD 2, PSA 95.42, QED 0.37
Compound (SMILES): CC(C)Cc1cc(-c2nc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)c(Cl)c3)sc2F)ccc1F
InChIKey: BIQYWRPWWYQMLX-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human TPO receptor expressed in rat BaF3 cells
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 535.02, ALogP 5.89, HBA 6, HBD 2, PSA 95.42, QED 0.39
Compound (SMILES): C=CCN(C(=O)Cc1ccccc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1
InChIKey: JLQHXHOVRNSYGX-ZQAZVOLISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 529.73, ALogP 4.24, HBA 4, HBD 1, PSA 64.09, QED 0.49
Compound (SMILES): C=CCN(C(=O)Cc1ccc(OC)cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1
InChIKey: IWCSEHMFNIZJCP-DODOAAEWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 559.75, ALogP 4.25, HBA 5, HBD 1, PSA 73.32, QED 0.44
Compound (SMILES): C=CCN(C(=O)Cc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1
InChIKey: VGNMJBYWTAMAEL-UVMMSNCQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 574.72, ALogP 4.15, HBA 6, HBD 1, PSA 107.23, QED 0.26
Compound (SMILES): C=CCN(C(=O)Cc1ccc(F)cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1
InChIKey: YKGFOWRDVUVJPN-UVMMSNCQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 547.72, ALogP 4.38, HBA 4, HBD 1, PSA 64.09, QED 0.47
Compound (SMILES): C=CCN(C(=O)Cc1ccc(Cl)cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1
InChIKey: KNRRJCZEGGOTPL-UVMMSNCQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 564.17, ALogP 4.9, HBA 4, HBD 1, PSA 64.09, QED 0.44
Compound (SMILES): CCCn1c(=O)[nH]c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCc5ccccc5C4)cc3)cc21
InChIKey: QFLDWTGVWDWBOE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A2B receptor expressed in HEK293 cells after 30 mins
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 458.52, ALogP 3.06, HBA 5, HBD 2, PSA 100.19, QED 0.46
Compound (SMILES): CCCn1c(=O)[nH]c2cc(-c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)[nH]c2c1=O
InChIKey: RJEUVUWMGWNOOY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A2B receptor expressed in HEK293 cells after 30 mins
Measurement: Ki = 2.344 nM (pChEMBL 8.630000114440918)
Descriptors: MW 436.44, ALogP 3.25, HBA 5, HBD 3, PSA 108.98, QED 0.41
Compound (SMILES): CCCn1c(=O)[nH]c2cc(-c3ccc(OCC(=O)Nc4ccc(Br)cc4)cc3)[nH]c2c1=O
InChIKey: ICIMSJJRMYBDJK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A2B receptor expressed in HEK293 cells after 30 mins
Measurement: Ki = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 497.35, ALogP 3.87, HBA 5, HBD 3, PSA 108.98, QED 0.36
Compound (SMILES): CCCn1c(=O)[nH]c2cc(-c3ccc(OCc4nc(-c5ccc(Br)cc5)no4)cc3)[nH]c2c1=O
InChIKey: SFDSAZITGYYOOU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A2B receptor expressed in HEK293 cells after 30 mins
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 522.36, ALogP 4.49, HBA 7, HBD 2, PSA 118.8, QED 0.33
Compound (SMILES): CC(C)N1CCCN(C(=O)c2ccc(Oc3ccc(Cl)c(Cl)c3)nc2)CC1
InChIKey: QSSSUQCOVXDUKG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells after 1 hr by scintillation counting
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 408.33, ALogP 4.74, HBA 4, HBD 0, PSA 45.67, QED 0.73
Compound (SMILES): O=C(c1ccc(Oc2ccc(Cl)c(Cl)c2)nc1)N1CCCN(C2CCC2)CC1
InChIKey: HMNMEBGQBBJDKL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to histamine H3 receptor in rat brain
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 420.34, ALogP 4.88, HBA 4, HBD 0, PSA 45.67, QED 0.71
Compound (SMILES): O=C(c1ccc(Oc2cccc(Cl)c2)nc1)N1CCCN(C2CC2)CC1
InChIKey: SASIOZSVIDJSAI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to histamine H3 receptor in rat brain
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 371.87, ALogP 3.84, HBA 4, HBD 0, PSA 45.67, QED 0.82
Compound (SMILES): O=C(c1ccc(Oc2cccc(Cl)c2)nc1)N1CCCN(C2CCC2)CC1
InChIKey: HWQIIVFZLJEVAL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of radiolabeled astemizole from human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.9, ALogP 4.23, HBA 4, HBD 0, PSA 45.67, QED 0.79
Compound (SMILES): O=C(c1ccc(Oc2ccc(Cl)cc2)nc1)N1CCCN(C2CC2)CC1
InChIKey: QUECJXNZRPXUEO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells after 1 hr by scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 371.87, ALogP 3.84, HBA 4, HBD 0, PSA 45.67, QED 0.82
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(C(=O)N4CCCC4)cc3)sc12
InChIKey: TZKGKCWVAXFPRZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of adenosine-induced cAMP production
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 466.56, ALogP 4.17, HBA 6, HBD 1, PSA 91.84, QED 0.59
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(C(=O)NC)cc3)sc12
InChIKey: QMZCIVSHZATIOB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of adenosine-induced cAMP production
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 426.5, ALogP 3.29, HBA 6, HBD 2, PSA 100.63, QED 0.63
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(C(=O)N4CCN(C)CC4)cc3)sc12
InChIKey: BOVYXBFNECREEB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of adenosine-induced cAMP production
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 495.61, ALogP 3.32, HBA 7, HBD 1, PSA 95.08, QED 0.56
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(C(=O)N(C)CCOC)cc3)sc12
InChIKey: UCBVQPRPUKKIOI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of adenosine-induced cAMP production
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 484.58, ALogP 3.65, HBA 7, HBD 1, PSA 101.07, QED 0.5
Compound (SMILES): CC(C)(C)c1ccccc1-c1cc2cccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)c2o1
InChIKey: VNHHQTUZHKPQBD-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 468.48, ALogP 7.94, HBA 3, HBD 2, PSA 63.5, QED 0.32
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccc2cc(-c3ccccc3Cl)oc12
InChIKey: JNNSUUCCNZSLIR-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 446.81, ALogP 7.3, HBA 3, HBD 2, PSA 63.5, QED 0.35
Compound (SMILES): CC(C)Oc1ccccc1-c1cc2cccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)c2o1
InChIKey: RLMBYBMUDDHMRT-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 470.45, ALogP 7.43, HBA 4, HBD 2, PSA 72.73, QED 0.31
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc3cc(-c4ccccc4C(C)C)oc23)cc1C(F)(F)F
InChIKey: SHSNONKGFIKNOE-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 452.48, ALogP 8.19, HBA 2, HBD 2, PSA 54.27, QED 0.33
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WQLXJYHQHWSRFL-MLCQCVOFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8(SO3) from human CCK2 receptor expressed in human HEK293 cells
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 555.63, ALogP 0.11, HBA 7, HBD 7, PSA 213.94, QED 0.15
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)Cc1ccccc1)C(N)=O
InChIKey: XXLABAZYHFXNHA-FWJMSTDLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-NDP-alphaMSH from human MC4 receptor expressed in human HEK293 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 954.15, ALogP 2, HBA 9, HBD 12, PSA 320.98, QED 0.02
Compound (SMILES): C=CCN(C(=O)Cc1ccc(Br)cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1
InChIKey: GXLDXQXUKMOINO-UVMMSNCQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 608.62, ALogP 5.01, HBA 4, HBD 1, PSA 64.09, QED 0.41
Compound (SMILES): C=CCN(C(=O)Cc1ccc(C(F)(F)F)cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1
InChIKey: NJZBKTHPPFJVAS-ZQAZVOLISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay
Measurement: IC50 = 149.2 nM (pChEMBL 6.829999923706055)
Descriptors: MW 597.72, ALogP 5.26, HBA 4, HBD 1, PSA 64.09, QED 0.4
Compound (SMILES): C=CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1
InChIKey: YTYMQDWICNCGED-DODOAAEWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 607.82, ALogP 3.65, HBA 6, HBD 1, PSA 98.23, QED 0.41
Compound (SMILES): C=CCN(C(=O)Cc1ccc(S(N)(=O)=O)cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1
InChIKey: YJKZSHWCMHPIQM-UVMMSNCQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 608.81, ALogP 2.89, HBA 6, HBD 2, PSA 124.25, QED 0.4
Compound (SMILES): C=CCN(C(=O)Cc1ccc(S(=O)(=O)NC)cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1
InChIKey: XPFKJEFRGMJTEE-DODOAAEWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay
Measurement: IC50 = 1.53 nM (pChEMBL 8.8100004196167)
Descriptors: MW 622.83, ALogP 3.15, HBA 6, HBD 2, PSA 110.26, QED 0.37
Compound (SMILES): C=CCN(C(=O)Cc1ccc(S(=O)(=O)N(C)C)cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1
InChIKey: NIDOQXBRHDVNAR-QGRQJHSQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay
Measurement: IC50 = 3.32 nM (pChEMBL 8.479999542236328)
Descriptors: MW 636.86, ALogP 3.49, HBA 6, HBD 1, PSA 101.47, QED 0.38
Compound (SMILES): COc1cc(OCc2nc(-c3ccc(Br)cc3)no2)ccc1-c1cc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIKey: QRQUDLPTEVGJQX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A2B receptor expressed in HEK293 cells after 30 mins
Measurement: Ki = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 538.36, ALogP 3.63, HBA 9, HBD 1, PSA 117.17, QED 0.35
Compound (SMILES): CCCn1c(=O)c2c(cc(-c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)n2C)n(C)c1=O
InChIKey: SSSLGISHMUVTNG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A2B receptor expressed in HEK293 cells after 30 mins
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 464.5, ALogP 3.27, HBA 7, HBD 1, PSA 87.26, QED 0.45
Compound (SMILES): CCCn1c(=O)c2c(cc(-c3ccc(OCC(=O)N4CCc5ccccc5C4)cc3)n2C)n(CCC)c1=O
InChIKey: GBKLHMOLHDLNFA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A2B receptor expressed in HEK293 cells after 30 mins
Measurement: Ki = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 514.63, ALogP 3.95, HBA 7, HBD 0, PSA 78.47, QED 0.36
Compound (SMILES): CCN(CC)C(=O)Nc1ccc(Br)cc1
InChIKey: HSAGFECTAIXETP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 271.16, ALogP 3.32, HBA 1, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): c1ccc(CC2CNCCN2c2ccc3[nH]ccc3c2)cc1
InChIKey: KOPIUBJLSUXFHC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-Vanoxerine from DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 291.4, ALogP 3.19, HBA 2, HBD 2, PSA 31.06, QED 0.78
Compound (SMILES): c1ccc(CC2CNCCN2c2ccccc2)cc1
InChIKey: UGNWXJYZJYLNRT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-Vanoxerine from DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 252.36, ALogP 2.71, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): CNc1ccc(N2CCNCC2Cc2ccccc2)cc1
InChIKey: AMKBEJSLPSMHMK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-Vanoxerine from DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 281.4, ALogP 2.75, HBA 3, HBD 2, PSA 27.3, QED 0.9
Compound (SMILES): Clc1ccc(N2CCNCC2Cc2ccccc2)cc1Cl
InChIKey: RVOPEWUULYWWBF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-Vanoxerine from DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 321.25, ALogP 4.01, HBA 2, HBD 1, PSA 15.27, QED 0.92
Compound (SMILES): Cn1ccc2cc(N3CCNCC3Cc3ccccc3)ccc21
InChIKey: UKQYNWZANZHZLT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-Vanoxerine from DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 305.43, ALogP 3.2, HBA 3, HBD 1, PSA 20.2, QED 0.8
Compound (SMILES): NC(=O)c1c[nH]c2ccc(N3CCNCC3Cc3ccccc3)cc12
InChIKey: QSIIURGKHNVJBN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-Vanoxerine from DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 334.42, ALogP 2.29, HBA 3, HBD 3, PSA 74.15, QED 0.69
Compound (SMILES): CCCc1nc(-c2ccccc2)c(CNCCN2CCN(c3ccc(OC)cc3)CC2)o1
InChIKey: RBLNWJMOLVPPAV-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type CaV3.1 channel expressed in HEK293 cells assessed as inhibition of calcium current by automated patch-clamp assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 434.58, ALogP 4.21, HBA 6, HBD 1, PSA 53.77, QED 0.48
Compound (SMILES): CCCc1nc(-c2ccccc2)c(CNCCN2CCN(c3ccccc3C(F)(F)F)CC2)o1
InChIKey: SRCHRTJTFUMUPC-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type CaV3.1 channel expressed in HEK293 cells assessed as inhibition of calcium current by automated patch-clamp assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 472.56, ALogP 5.22, HBA 5, HBD 1, PSA 44.54, QED 0.43
Compound (SMILES): CCCc1nc(-c2ccccc2)c(CNCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)o1
InChIKey: NHFAGHAKYQEPJP-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type CaV3.1 channel expressed in HEK293 cells assessed as inhibition of calcium current by automated patch-clamp assay
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 472.56, ALogP 5.22, HBA 5, HBD 1, PSA 44.54, QED 0.43
Compound (SMILES): CCCc1nc(-c2ccccc2)c(CNCCN2CCN(c3ccc(C(F)(F)F)cc3)CC2)o1
InChIKey: NFFIBKFKGDPAMA-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type CaV3.1 channel expressed in HEK293 cells assessed as inhibition of calcium current by automated patch-clamp assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 472.56, ALogP 5.22, HBA 5, HBD 1, PSA 44.54, QED 0.43
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIKey: GMFIEHDHMSRPRZ-FRKPEAEDSA-N
Target: Potassium channel subfamily K member 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JIS4
Assay: Inhibition of rat TREK2 channel -mediated current expressed in HEK293 at 60 mV holding potential by patch clamp method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 407.49, ALogP 4.7, HBA 4, HBD 1, PSA 72.47, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)/C=C/c3ccccc3)cc2)cc1
InChIKey: MFOIDMXDKSXGLH-CXUHLZMHSA-N
Target: Potassium channel subfamily K member 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JIS4
Assay: Inhibition of rat TREK2 channel -mediated current expressed in HEK293 at 60 mV holding potential by patch clamp method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.47, ALogP 4.69, HBA 3, HBD 1, PSA 63.24, QED 0.5
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)ncc1Br
InChIKey: NPPGPCZJIKXPNW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y188L mutant by SPA heteropolymeric assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 570.51, ALogP 5, HBA 8, HBD 1, PSA 108.21, QED 0.42
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3Cl)CC2)n1
InChIKey: AETWZMHUXWRPAH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y188L mutant by SPA heteropolymeric assay
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 526.06, ALogP 4.89, HBA 8, HBD 1, PSA 108.21, QED 0.46
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3Cl)CC2)ncc1Br
InChIKey: IGBORPMTTHEACU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y188L mutant by SPA heteropolymeric assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 604.96, ALogP 5.65, HBA 8, HBD 1, PSA 108.21, QED 0.37
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3Cl)CC2)n1
InChIKey: WNAQTQAFQRRPDX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y188L mutant by SPA heteropolymeric assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 527.05, ALogP 4.13, HBA 8, HBD 2, PSA 134.23, QED 0.47
Compound (SMILES): NC(=O)c1cc2cc(N3CCNCC3Cc3ccccc3)ccc2[nH]1
InChIKey: WBGRUPCVVLWKNH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-Vanoxerine from DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 334.42, ALogP 2.29, HBA 3, HBD 3, PSA 74.15, QED 0.69
Compound (SMILES): COc1cc(N2CCNCC2Cc2ccccc2)cc2cc[nH]c12
InChIKey: VBDVAWKLCDBKGM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-Vanoxerine from DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 321.42, ALogP 3.2, HBA 3, HBD 2, PSA 40.29, QED 0.78
Compound (SMILES): Clc1cc(N2CCNCC2Cc2ccccc2)cc2cc[nH]c12
InChIKey: QWWBXRLAEPLMHV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-Vanoxerine from DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 325.84, ALogP 3.84, HBA 2, HBD 2, PSA 31.06, QED 0.77
Compound (SMILES): Fc1cc(N2CCNCC2Cc2ccccc2)cc2cc[nH]c12
InChIKey: BTDSNKFEFWKZPW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-Vanoxerine from DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 309.39, ALogP 3.33, HBA 2, HBD 2, PSA 31.06, QED 0.78
Compound (SMILES): c1ccc(CC2CNCCN2c2cnc3[nH]ccc3c2)cc1
InChIKey: YXKXFXIRENCHSD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-Vanoxerine from DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 292.39, ALogP 2.58, HBA 3, HBD 2, PSA 43.95, QED 0.78
Compound (SMILES): c1ccc(CC2CNCCN2c2ccc3[nH]ncc3c2)cc1
InChIKey: BLEJWKMRQPRJHY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 by fluorescence based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 292.39, ALogP 2.58, HBA 3, HBD 2, PSA 43.95, QED 0.78