lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1cccc(CN2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1
InChIKey: JVDFBAQLTSMMBQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 477.43, ALogP 5.45, HBA 4, HBD 1, PSA 53.01, QED 0.58
Compound (SMILES): O=C(O)c1ccc(CN2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1
InChIKey: REJVZJBLJWRHQL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 477.43, ALogP 5.45, HBA 4, HBD 1, PSA 53.01, QED 0.58
Compound (SMILES): O=C(O)c1cccnc1N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: ROQGCKBWSKAVEH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 464.39, ALogP 4.85, HBA 5, HBD 1, PSA 65.9, QED 0.66
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: YDRCHQQFHSPVMO-VWLOTQADSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 491.46, ALogP 5.24, HBA 4, HBD 1, PSA 53.01, QED 0.55
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: YDRCHQQFHSPVMO-RUZDIDTESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 491.46, ALogP 5.24, HBA 4, HBD 1, PSA 53.01, QED 0.55
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1Cl)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: IUIGATKKQCOBAF-VWLOTQADSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 525.9, ALogP 5.9, HBA 4, HBD 1, PSA 53.01, QED 0.47
Compound (SMILES): O=C(O)[C@H](Cc1ccc(Cl)cc1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: KCLONPRRKHVPLU-VWLOTQADSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 525.9, ALogP 5.9, HBA 4, HBD 1, PSA 53.01, QED 0.47
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1F)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: YFTFPJHCROIDGR-VWLOTQADSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 509.45, ALogP 5.38, HBA 4, HBD 1, PSA 53.01, QED 0.52
Compound (SMILES): O=C(O)[C@H](Cc1cccc(F)c1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: MANRLQSCJCTMOZ-VWLOTQADSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 509.45, ALogP 5.38, HBA 4, HBD 1, PSA 53.01, QED 0.52
Compound (SMILES): O=C(O)[C@H](Cc1ccc(F)cc1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: UJDYUOWUTALBPP-VWLOTQADSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 509.45, ALogP 5.38, HBA 4, HBD 1, PSA 53.01, QED 0.52
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2nccc(-c3ccnc(NCCCO)c3)n2)c1
InChIKey: FYYYMEMZRSXLIX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 400.46, ALogP 1.72, HBA 8, HBD 4, PSA 143.12, QED 0.42
Compound (SMILES): Clc1cccc(Nc2nccc(-c3ccnc(N4CCOCC4)c3)n2)c1
InChIKey: DGUMNVQVABBBNL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 367.84, ALogP 3.77, HBA 6, HBD 1, PSA 63.17, QED 0.76
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2nccc(-c3ccnc(N4CCOCC4)c3)n2)c1
InChIKey: SUIVLXMKJVEBQK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 412.48, ALogP 1.77, HBA 8, HBD 2, PSA 123.33, QED 0.65
Compound (SMILES): Cc1cccc(Nc2nccc(-c3ccnc(N4CCOCC4)c3)n2)c1
InChIKey: GOSZNPGORCKQLX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 347.42, ALogP 3.43, HBA 6, HBD 1, PSA 63.17, QED 0.78
Compound (SMILES): CCN(CC)c1cc(-c2ccnc(Nc3cccc(S(N)(=O)=O)c3)n2)ccn1
InChIKey: CICSYFWWWTXRPT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 398.49, ALogP 2.78, HBA 7, HBD 2, PSA 114.1, QED 0.63
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2nccc(-c3ccnc(N4C5CCC4COC5)c3)n2)c1
InChIKey: GCIMHCJOZUYMTH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 438.51, ALogP 2.3, HBA 8, HBD 2, PSA 123.33, QED 0.62
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2nccc(-c3ccnc(N4CC5CCC(C4)O5)c3)n2)c1
InChIKey: HBLUJJRKHYEUPJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 438.51, ALogP 2.3, HBA 8, HBD 2, PSA 123.33, QED 0.62
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2nccc(-c3ccnc(N4CCCCC4)c3)n2)c1
InChIKey: CZDONRYGQBBPBK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 410.5, ALogP 2.92, HBA 7, HBD 2, PSA 114.1, QED 0.66
Compound (SMILES): CNC(=O)Nc1ccc(-c2cc(-c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)ccn2)cc1
InChIKey: RNNLZMUJWKWKMT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 475.53, ALogP 3.35, HBA 7, HBD 4, PSA 151.99, QED 0.33
Compound (SMILES): CNC(=O)Nc1ccc(-c2cc(-c3ccnc(Nc4cccc(S(=O)(=O)NC)c4)n3)ccn2)cc1
InChIKey: NWQHTOFIQMYFRC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma using diC8-tagged PIP2 as substrate after 30 to 60 mins by TAMRA-based fluorescence polarization assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 489.56, ALogP 3.61, HBA 7, HBD 4, PSA 138, QED 0.31
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(Nc2nccc(-c3ccnc(-c4ccc(NC(=O)NC)cc4)c3)n2)c1
InChIKey: DTNXNLFOABWGKC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha using diC8-tagged PIP2 as substrate after 30 to 60 mins by TAMRA-based fluorescence polarization assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 531.64, ALogP 4.73, HBA 7, HBD 3, PSA 129.21, QED 0.28
Compound (SMILES): CNC(=O)Nc1ccc(-c2cc(-c3ccnc(Nc4ccc(C)c(S(=O)(=O)N(C)C)c4)n3)ccn2)cc1
InChIKey: FOFHDVOENOAIGR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 517.62, ALogP 4.26, HBA 7, HBD 3, PSA 129.21, QED 0.33
Compound (SMILES): CNC(=O)Nc1ccc(-c2cc(-c3ccnc(Nc4ccc(C)c(S(=O)(=O)NC)c4)n3)ccn2)cc1
InChIKey: GIXFRBHZNMDGTA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 503.59, ALogP 3.92, HBA 7, HBD 4, PSA 138, QED 0.3
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(Nc2nccc(-c3ccnc(-c4ccc(NC(=O)NC)cc4)c3)n2)ccc1C
InChIKey: YKVXFJUHOCXIAS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha using diC8-tagged PIP2 as substrate after 30 to 60 mins by TAMRA-based fluorescence polarization assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 545.67, ALogP 5.04, HBA 7, HBD 3, PSA 129.21, QED 0.27
Compound (SMILES): CNC(=O)Nc1ccc(-c2cc(-c3ccnc(Nc4ccc(Cl)c(S(=O)(=O)NC)c4)n3)ccn2)cc1
InChIKey: OQUASBDHCWBKGD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 524.01, ALogP 4.26, HBA 7, HBD 4, PSA 138, QED 0.28
Compound (SMILES): CNC(=O)Nc1ccc(-c2cc(-c3ccnc(Nc4ccc(Cl)c(S(=O)(=O)N(C)C)c4)n3)ccn2)cc1
InChIKey: LVHNHGTWHQOKPD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 538.03, ALogP 4.6, HBA 7, HBD 3, PSA 129.21, QED 0.31
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(Nc2nccc(-c3ccnc(-c4ccc(NC(=O)NC)cc4)c3)n2)ccc1Cl
InChIKey: RZFJBSIAXYEPBX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 566.09, ALogP 5.38, HBA 7, HBD 3, PSA 129.21, QED 0.25
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: UKFQIMWHDWIVOT-MCDJICJRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from DOP receptor expressed in CHO-K1 cells after overnight incubation by beta counting method
Measurement: Ki = 1557 nM (pChEMBL 5.809999942779541)
Descriptors: MW 1059.3
Compound (SMILES): CCCCCCCCC(N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O
InChIKey: YTDCVRAXKQUSGQ-MHFGADCHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from DOP receptor expressed in CHO-K1 cells after overnight incubation by beta counting method
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 1228.57
Compound (SMILES): CC(C)(C)c1ccc(CN2CCN(C(=S)Sc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CC2)cc1
InChIKey: XULZCLWLNCEQIA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 = 1738 nM (pChEMBL 5.760000228881836)
Descriptors: MW 474.61, ALogP 5, HBA 7, HBD 0, PSA 92.76, QED 0.26
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCC(=O)N[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIKey: TZWYCIMHWJSLEB-LWCONMITSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from kappa-opioid receptor expressed in CHOK1 cells after overnight incubation by scintillation proximity assay
Measurement: Ki = 1566 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1034.09
Compound (SMILES): CN(C)CCOc1ccc(C(=O)/C=C/c2ccccc2)cc1
InChIKey: AAJCCATVSUSRCY-MDWZMJQESA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) using butyrylthiocholine iodide as substrate incubated for 25 mins by Ellman's method
Measurement: IC50 = 20360 nM (pChEMBL 4.690000057220459)
Descriptors: MW 295.38, ALogP 3.52, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCNCCNCCC[n+]1c(-c3ccccc3)c3cc(N)ccc3c3ccc(N)cc31)c1cc(N)ccc21.[Cl-].[Cl-]
InChIKey: BGWLYQZDNFIFRX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using 25 ug/mL of Poly(rA).p(dT) (12 to 18) as substrate after 30 mins by single point PCR assay in presence of 340 uM base pair of calf thymus DNA
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 712.95, ALogP 7.2, HBA 6, HBD 6, PSA 135.9, QED 0.03
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCCNCCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1
InChIKey: NMKIHZILXGGHHL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using 0.05 ug/mL of Poly(rA).p(dT) (12 to 18) as substrate after 30 mins by single point PCR assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 685.7, ALogP 8.68, HBA 8, HBD 4, PSA 92.36, QED 0.06
Compound (SMILES): COc1ccc(C2=NN(C(=O)c3ccc(Cl)cc3O)C(c3ccc(Cl)cc3)C2)cc1
InChIKey: LCVXUFKGARHCPF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 441.31, ALogP 5.7, HBA 4, HBD 1, PSA 62.13, QED 0.57
Compound (SMILES): Cc1ccc(C2(C(=O)N(C)Cc3cccs3)CC2)cc1
InChIKey: LDZFSHKFVOIAHF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 285.41, ALogP 3.75, HBA 2, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): CN(Cc1cccn1C)C(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: WECXXIXHKMZMPW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.42, ALogP 3.2, HBA 2, HBD 0, PSA 25.24, QED 0.84
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccccc1OCc1ccccc1
InChIKey: VKJYZOHVADWABC-TXKDOCKMSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 484.55, ALogP 1.88, HBA 8, HBD 5, PSA 137.29, QED 0.31
Compound (SMILES): OC[C@H]1O[C@@H](Oc2n[nH]c(C(F)(F)F)c2Cc2ccccc2OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: VRWBPJPUNCXWHA-MZSWFSNMSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 510.47, ALogP 1.78, HBA 8, HBD 5, PSA 137.29, QED 0.31
Compound (SMILES): Cc1cc(O)ccc1Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n[nH]c1C(C)C
InChIKey: WVGZFGBLAOTZSN-NWDGLCLDSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 6890 nM (pChEMBL 5.159999847412109)
Descriptors: MW 408.45, ALogP 0.32, HBA 8, HBD 6, PSA 148.29, QED 0.4
Compound (SMILES): Cc1ccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n[nH]c2C(C)C)c(C)c1
InChIKey: JDMDCYIKMZGDNP-UVPIGPOJSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 6010 nM (pChEMBL 5.21999979019165)
Descriptors: MW 406.48, ALogP 0.92, HBA 7, HBD 5, PSA 128.06, QED 0.48
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(C(C)C)[C@@H](C)c1nc(-c2ccccc2)c[nH]1
InChIKey: INAWPKIMIKVOKG-AVRDEDQJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at delta opioid receptor expressed in CHO-hg cells by [35S]-GTPgammaS binding assay
Measurement: EC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 420.56, ALogP 4.27, HBA 4, HBD 3, PSA 95.24, QED 0.53
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(Cc1ccccc1)[C@@H](C)c1nc(-c2ccccc2)c[nH]1
InChIKey: PVXLGFBXDRYJSA-LVXARBLLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at delta opioid receptor expressed in CHO-hg cells by [35S]-GTPgammaS binding assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 468.6, ALogP 5.06, HBA 4, HBD 3, PSA 95.24, QED 0.34
Compound (SMILES): Cc1cc(C(N)=O)cc(C)c1C[C@H](N)C(=O)N(Cc1ccccc1)[C@@H](C)c1nc(-c2ccccc2)c[nH]1
InChIKey: XXFLXJPMJOKKNB-LVXARBLLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at delta opioid receptor expressed in CHO-hg cells by [35S]-GTPgammaS binding assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 495.63, ALogP 4.45, HBA 4, HBD 3, PSA 118.1, QED 0.32
Compound (SMILES): Cc1cc(C(N)=O)cc(C)c1C[C@H](N)C(=O)N(Cc1cccc(C(=O)O)c1)[C@@H](C)c1nc(-c2ccccc2)c[nH]1
InChIKey: XXEIBHWGDHUTSL-FNZWTVRRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor expressed in CHO-hg cells by [35S]-GTPgammaS binding assay
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 539.64, ALogP 4.15, HBA 5, HBD 4, PSA 155.4, QED 0.24
Compound (SMILES): COc1ccc(CN(C(=O)[C@@H](N)Cc2c(C)cc(C(N)=O)cc2C)[C@@H](C)c2ncc(-c3ccccc3)[nH]2)cc1C(=O)O
InChIKey: QFNHIDANIVGXPE-FNZWTVRRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Agonist activity at kappa opioid receptor guinea pig colon tissue
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 569.66, ALogP 4.16, HBA 6, HBD 4, PSA 164.63, QED 0.21
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1C1CCNCC1
InChIKey: XTQACRIFOIASKV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 255.32, ALogP 2.15, HBA 4, HBD 2, PSA 58.53, QED 0.7
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1C1CCN(Cc2ccccc2)CC1
InChIKey: HEMGMIJDFOQHRV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 345.45, ALogP 4.06, HBA 4, HBD 1, PSA 49.74, QED 0.61
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1
InChIKey: MXPXAYWSPXSFCZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 308.39, ALogP 2.77, HBA 5, HBD 1, PSA 73.53, QED 0.81
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: XXXPSYBQNILIFB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 254.34, ALogP 3.73, HBA 3, HBD 1, PSA 46.5, QED 0.72
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1C1CCOCC1
InChIKey: TWKKVDUUNHTMJZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 256.31, ALogP 2.57, HBA 4, HBD 1, PSA 55.73, QED 0.73
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CCCOC1
InChIKey: LBYZCKLBCNESOI-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 256.31, ALogP 2.57, HBA 4, HBD 1, PSA 55.73, QED 0.73
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1[C@@H]1CCNC[C@H]1F
InChIKey: LLIVYAMDALVWBN-ZYHUDNBSSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 273.31, ALogP 2.09, HBA 4, HBD 2, PSA 58.53, QED 0.71
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1[C@@H]1CCNC[C@@H]1F
InChIKey: LLIVYAMDALVWBN-CMPLNLGQSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 273.31, ALogP 2.09, HBA 4, HBD 2, PSA 58.53, QED 0.71
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1C1CCNCC1(F)F
InChIKey: JZAPCMMWXQSGAJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 291.3, ALogP 2.39, HBA 4, HBD 2, PSA 58.53, QED 0.72
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](NCCC#N)CC1
InChIKey: WNOAFHWKHLBACX-HDJSIYSDSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 322.42, ALogP 3.21, HBA 5, HBD 2, PSA 82.32, QED 0.72
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](NS(C)(=O)=O)CC1
InChIKey: GSYNORKHWRXRTP-HAQNSBGRSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 347.44, ALogP 2.25, HBA 5, HBD 2, PSA 92.67, QED 0.76
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](n2c(C)nc3cnc4[nH]ccc4c32)CC1
InChIKey: KWKMUTBWQNMORT-JOCQHMNTSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 311.39, ALogP 2.84, HBA 4, HBD 2, PSA 75.6, QED 0.76
Compound (SMILES): COC(=O)N[C@H]1CC[C@H](n2c(C)nc3cnc4[nH]ccc4c32)CC1
InChIKey: CWEUVEHFZMZIKU-HAQNSBGRSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 327.39, ALogP 3.06, HBA 5, HBD 2, PSA 84.83, QED 0.76
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](O)CC1
InChIKey: IFEXWCPEJGCTJO-XYPYZODXSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 270.34, ALogP 2.7, HBA 4, HBD 2, PSA 66.73, QED 0.71
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1[C@@H]1CCC[C@@H](O)C1
InChIKey: HTMCBXLLCSRXLQ-GHMZBOCLSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Reversible inhibition of CYP2C19 using mephenytoin as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.34, ALogP 2.7, HBA 4, HBD 2, PSA 66.73, QED 0.71
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CCC[C@@H](O)C1
InChIKey: HTMCBXLLCSRXLQ-WDEREUQCSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 270.34, ALogP 2.7, HBA 4, HBD 2, PSA 66.73, QED 0.71
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](O)CC1
InChIKey: IFEXWCPEJGCTJO-PHIMTYICSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 270.34, ALogP 2.7, HBA 4, HBD 2, PSA 66.73, QED 0.71
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1[C@@H]1CC[C@@H](O)C1
InChIKey: YGCGXSAHRCHNJB-NXEZZACHSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 256.31, ALogP 2.31, HBA 4, HBD 2, PSA 66.73, QED 0.7
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](O)C1
InChIKey: YGCGXSAHRCHNJB-VHSXEESVSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 256.31, ALogP 2.31, HBA 4, HBD 2, PSA 66.73, QED 0.7
Compound (SMILES): CCCOc1ccc(-c2cc(-c3cc(Cl)cc(Cl)c3)nn2Cc2ccc(C(=O)NCCC(=O)O)cc2)cc1Cl
InChIKey: RKOQKCAZXCZGSF-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at human GIPR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 586.9, ALogP 7.22, HBA 5, HBD 2, PSA 93.45, QED 0.19
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc3ccccc3c2)cc1
InChIKey: ZESAQYDJDZHJFL-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at human GIPR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
Measurement: IC50 = 4337 nM (pChEMBL 5.360000133514404)
Descriptors: MW 544.44, ALogP 6.93, HBA 4, HBD 2, PSA 84.22, QED 0.22
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc3c(OC(F)(F)F)cccc3c2)cc1
InChIKey: WYWGZQRLUCSQFO-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at human GIPR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
Measurement: IC50 = 1984 nM (pChEMBL 5.699999809265137)
Descriptors: MW 628.43, ALogP 7.83, HBA 5, HBD 2, PSA 93.45, QED 0.17
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc3cc(OC(F)(F)F)ccc3c2)cc1
InChIKey: GLTBMLMTGHGENX-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at human GIPR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
Measurement: IC50 = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 628.43, ALogP 7.83, HBA 5, HBD 2, PSA 93.45, QED 0.17
Compound (SMILES): CCCOc1ccc(-c2cc(-c3cc(Cl)cc(Cl)c3)nn2C(C)c2ccc(C(=O)NCCC(=O)O)cc2)cc1Cl
InChIKey: VEXHFZLCFRSPSZ-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at human GIPR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 600.93, ALogP 7.78, HBA 5, HBD 2, PSA 93.45, QED 0.18
Compound (SMILES): C[C@@H](c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(Cl)cc(Cl)c2)cc1-c1ccc2cc(OC(F)(F)F)ccc2c1
InChIKey: QLCNDVIJFAHAFO-SFHVURJKSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at human GIPR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 642.46, ALogP 8.39, HBA 5, HBD 2, PSA 93.45, QED 0.17
Compound (SMILES): C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(Cl)cc(Cl)c2)cc1-c1ccc2cc(OC(F)(F)F)ccc2c1
InChIKey: QLCNDVIJFAHAFO-GOSISDBHSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at human GIPR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
Measurement: IC50 = 1134 nM (pChEMBL 5.949999809265137)
Descriptors: MW 642.46, ALogP 8.39, HBA 5, HBD 2, PSA 93.45, QED 0.17
Compound (SMILES): C[C@@H](c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(Cl)cc(Cl)c2)cc1-c1ccc2cc(C(F)(F)F)ccc2c1
InChIKey: QMZREIRRGCJPTH-SFHVURJKSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at human GIPR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 626.46, ALogP 8.51, HBA 4, HBD 2, PSA 84.22, QED 0.18
Compound (SMILES): C[C@@H](c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(Cl)cc(Cl)c2)cc1-c1ccc2cc(Cl)ccc2c1
InChIKey: ICARRUHVPUOWDW-SFHVURJKSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at human GIPR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
Measurement: IC50 = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 592.91, ALogP 8.14, HBA 4, HBD 2, PSA 84.22, QED 0.19
Compound (SMILES): Cc1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: KNTOEHKTBLUGLN-FQEVSTJZSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at human GIPR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
Measurement: IC50 = 753 nM (pChEMBL 6.119999885559082)
Descriptors: MW 572.49, ALogP 7.8, HBA 4, HBD 2, PSA 84.22, QED 0.2
Compound (SMILES): CC(C)c1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: HHKKVYXTKFAECF-NRFANRHFSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at human GIPR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 600.55, ALogP 8.61, HBA 4, HBD 2, PSA 84.22, QED 0.18
Compound (SMILES): CCOc1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: ITDOIINIFNQSFX-FQEVSTJZSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at human GIPR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
Measurement: IC50 = 885 nM (pChEMBL 6.050000190734863)
Descriptors: MW 602.52, ALogP 7.89, HBA 5, HBD 2, PSA 93.45, QED 0.17
Compound (SMILES): COc1ccc2cc(-c3cc(-c4cc(Cl)ccc4Cl)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: PMQFLFLLOQPBCP-IBGZPJMESA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at human GIPR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
Measurement: IC50 = 1844 nM (pChEMBL 5.730000019073486)
Descriptors: MW 588.49, ALogP 7.5, HBA 5, HBD 2, PSA 93.45, QED 0.19
Compound (SMILES): COc1ccc2cc(-c3cc(-c4ccc(Cl)c(Cl)c4)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: VRBOQZKRFBOHLQ-IBGZPJMESA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at human GIPR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
Measurement: IC50 = 2419 nM (pChEMBL 5.619999885559082)
Descriptors: MW 588.49, ALogP 7.5, HBA 5, HBD 2, PSA 93.45, QED 0.19
Compound (SMILES): COc1ccc2cc(-c3cc(-c4cc(Cl)cc(C(F)(F)F)c4)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: QHYLLMYQPXZQNA-IBGZPJMESA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at human GIPR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
Measurement: IC50 = 1336 nM (pChEMBL 5.869999885559082)
Descriptors: MW 622.04, ALogP 7.86, HBA 5, HBD 2, PSA 93.45, QED 0.17
Compound (SMILES): COc1cc(Cl)cc(-c2cc(-c3ccc4cc(OC)ccc4c3)n([C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)n2)c1
InChIKey: NQTQKODPPXEPJV-FQEVSTJZSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at human GIPR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
Measurement: IC50 = 4996 nM (pChEMBL 5.300000190734863)
Descriptors: MW 584.07, ALogP 6.85, HBA 6, HBD 2, PSA 102.68, QED 0.19
Compound (SMILES): CCCOc1cc(Cl)cc(-c2cc(-c3ccc4cc(OC)ccc4c3)n([C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)n2)c1
InChIKey: SMMALWVNYOQSQD-QFIPXVFZSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at human GIPR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
Measurement: IC50 = 2056 nM (pChEMBL 5.690000057220459)
Descriptors: MW 612.13, ALogP 7.63, HBA 6, HBD 2, PSA 102.68, QED 0.15
Compound (SMILES): COc1ccc2cc(-c3cc(-c4cc(C(F)(F)F)ccc4C)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: RKAMLEWVIMMUHI-NRFANRHFSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at human GIPR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
Measurement: IC50 = 1684 nM (pChEMBL 5.769999980926514)
Descriptors: MW 601.63, ALogP 7.52, HBA 5, HBD 2, PSA 93.45, QED 0.18
Compound (SMILES): COc1ccc2cc(-c3cc(-c4cc(C(F)(F)F)ccc4F)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: UXPYCHMVTKGDJP-IBGZPJMESA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at human GIPR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
Measurement: IC50 = 933 nM (pChEMBL 6.03000020980835)
Descriptors: MW 605.59, ALogP 7.35, HBA 5, HBD 2, PSA 93.45, QED 0.17
Compound (SMILES): O=S(=O)(NCC1CCN(CCOc2ccccc2-c2ccccc2)CC1)c1ccc(Cl)s1
InChIKey: KMOMTWGPDMMDNW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 491.08, ALogP 5.14, HBA 5, HBD 1, PSA 58.64, QED 0.45
Compound (SMILES): O=S(=O)(NCC1CCN(CCOc2cccc(F)c2)CC1)c1cccs1
InChIKey: BMFHZRZIYNLNCC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 2759 nM (pChEMBL 5.559999942779541)
Descriptors: MW 398.52, ALogP 2.96, HBA 5, HBD 1, PSA 58.64, QED 0.74
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: IXEYQNFHDYVRSV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 434.58, ALogP 4.02, HBA 4, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): O=S(=O)(NCC1CCN(CCOc2ccccc2-c2ccccc2)CC1)c1ccc(F)cc1
InChIKey: BQDBCWZXPYWQGM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 315 nM (pChEMBL 6.5)
Descriptors: MW 468.59, ALogP 4.56, HBA 4, HBD 1, PSA 58.64, QED 0.5
Compound (SMILES): O=S(=O)(NCC1CCN(CCOc2cccc(F)c2)CC1)c1ccc(F)cc1
InChIKey: NTXUZPFGBADASP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 2124 nM (pChEMBL 5.670000076293945)
Descriptors: MW 410.49, ALogP 3.03, HBA 4, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(CNS(=O)(=O)c2cccc(Cl)c2)CC1
InChIKey: QJBQEWSNFBPJMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 451.03, ALogP 4.53, HBA 4, HBD 1, PSA 58.64, QED 0.61
Compound (SMILES): CSc1ccccc1OCCN1CCC(CNS(=O)(=O)c2cccc(Cl)c2)CC1
InChIKey: GOLNRSNUPWOWEJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 455.05, ALogP 4.13, HBA 5, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): O=S(=O)(NCC1CCN(CCOc2cccc(F)c2)CC1)c1cccc(Cl)c1
InChIKey: JJOQQHOWCXQERZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 831 nM (pChEMBL 6.079999923706055)
Descriptors: MW 426.94, ALogP 3.55, HBA 4, HBD 1, PSA 58.64, QED 0.7
Compound (SMILES): CCOc1ccccc1C(=O)NC1CCN(CCOc2cccc(F)c2)CC1
InChIKey: AMFHRDQSGJPBOQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 3785 nM (pChEMBL 5.420000076293945)
Descriptors: MW 386.47, ALogP 3.5, HBA 4, HBD 1, PSA 50.8, QED 0.75
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2)CC1)c1cccs1
InChIKey: KHFRVSBPNUGGOX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 862 nM (pChEMBL 6.059999942779541)
Descriptors: MW 366.51, ALogP 2.57, HBA 5, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: LNLHSSBZJJKVNL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 420.55, ALogP 3.77, HBA 4, HBD 1, PSA 58.64, QED 0.71
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2-c2ccccc2)CC1)c1ccc(F)c(F)c1
InChIKey: OJWOIBDHQBDTRR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 472.56, ALogP 4.45, HBA 4, HBD 1, PSA 58.64, QED 0.53
Compound (SMILES): O=C(NC1CCN(CCOc2ccccc2-c2ccccc2)C1)c1cccc(F)c1F
InChIKey: FNXIHIMNVBDVAC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 1799 nM (pChEMBL 5.75)
Descriptors: MW 422.48, ALogP 4.51, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NC(=O)c2ccc3ccccc3n2)C1
InChIKey: IJEBNHPCKYYWBR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 1761 nM (pChEMBL 5.75)
Descriptors: MW 403.53, ALogP 4.24, HBA 4, HBD 1, PSA 54.46, QED 0.64
Compound (SMILES): O=C(NC1CCN(CCOc2ccccc2-c2ccccc2)C1)c1ccc2ccccc2n1
InChIKey: LYYTTXCSEIAHQX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 1335 nM (pChEMBL 5.880000114440918)
Descriptors: MW 437.54, ALogP 4.78, HBA 4, HBD 1, PSA 54.46, QED 0.45
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2cccs2)C1
InChIKey: WPIIXBCOJALRHJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 394.56, ALogP 3.3, HBA 5, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2-c2ccccc2)C1)c1cccs1
InChIKey: GXJGVXJVSZWVLE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 428.58, ALogP 3.85, HBA 5, HBD 1, PSA 58.64, QED 0.59
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2cccc3c2CCCC3)C1)c1cccs1
InChIKey: MXELMKSJXSFSDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 406.57, ALogP 3.06, HBA 5, HBD 1, PSA 58.64, QED 0.77
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2cccc(F)c2)C1)c1cccs1
InChIKey: BUGXDURAZFUGEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 1779 nM (pChEMBL 5.75)
Descriptors: MW 370.47, ALogP 2.32, HBA 5, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2cccc(Cl)c2Cl)C1)c1ccc(Cl)s1
InChIKey: AFYGMVTVTLNALM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 455.82, ALogP 4.14, HBA 5, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2cc(Cl)ccc2Cl)C1)c1ccc(Cl)s1
InChIKey: ISKSUBAAYHUDJC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 455.82, ALogP 4.14, HBA 5, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2)C1)c1ccc(Cl)s1
InChIKey: ALMBNZHSWURVRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 957 nM (pChEMBL 6.019999980926514)
Descriptors: MW 386.93, ALogP 2.83, HBA 5, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2cccc3cccnc23)C1
InChIKey: NWTFCLNCCNYNPB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 439.58, ALogP 3.79, HBA 5, HBD 1, PSA 71.53, QED 0.58