lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(C4=CCC(C(F)(F)F)CC4)ncn3)cccc2s1
InChIKey: BPHBCIKYYUQAFI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat TRPV1 expressed in CHO cells assessed as capsaicin-induced Ca2+ influx
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 434.44, ALogP 5.58, HBA 6, HBD 1, PSA 77, QED 0.58
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(C4CCC(C(F)(F)F)CC4)ncn3)cccc2s1
InChIKey: KVKXOTNGUNPYBX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat TRPV1 expressed in CHO cells assessed as capsaicin-induced Ca2+ influx
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 436.46, ALogP 5.67, HBA 6, HBD 1, PSA 77, QED 0.57
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(N4CCC(C(F)(F)F)CC4)ncn3)cccc2s1
InChIKey: DIEWRDPAJIXNPT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat TRPV1 expressed in CHO cells assessed as capsaicin-induced Ca2+ influx
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 437.45, ALogP 4.62, HBA 7, HBD 1, PSA 80.24, QED 0.64
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(N4CCOCC4)ncn3)cccc2s1
InChIKey: IRKPFIFOQVJIQQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat TRPV1 expressed in CHO cells assessed as capsaicin-induced Ca2+ influx
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 371.42, ALogP 2.67, HBA 8, HBD 1, PSA 89.47, QED 0.75
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(N4CCNCC4)ncn3)cccc2s1
InChIKey: FYZDHIIYNMCEHU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat TRPV1 expressed in CHO cells assessed as capsaicin-induced Ca2+ influx
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 370.44, ALogP 2.25, HBA 8, HBD 2, PSA 92.27, QED 0.73
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(N4CCN(C(C)C)CC4)ncn3)cccc2s1
InChIKey: YTCGMVBBPLRWSC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat TRPV1 expressed in CHO cells assessed as capsaicin-induced Ca2+ influx
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 412.52, ALogP 3.37, HBA 8, HBD 1, PSA 83.48, QED 0.69
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(N4CCN(C(C)(C)C)CC4)ncn3)cccc2s1
InChIKey: RIQNVENJFCZQHX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat TRPV1 expressed in CHO cells assessed as capsaicin-induced Ca2+ influx
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 426.55, ALogP 3.76, HBA 8, HBD 1, PSA 83.48, QED 0.68
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(N4CCN(CC(C)(C)C)CC4)ncn3)cccc2s1
InChIKey: RRSWHVMRVMJCQB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat TRPV1 expressed in CHO cells assessed as capsaicin-induced Ca2+ influx
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 440.57, ALogP 4.01, HBA 8, HBD 1, PSA 83.48, QED 0.64
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(N4CCN(CC(F)(F)F)CC4)ncn3)cccc2s1
InChIKey: VGGWAAGNENKOKJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat TRPV1 expressed in CHO cells assessed as capsaicin-induced Ca2+ influx
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 452.46, ALogP 3.52, HBA 8, HBD 1, PSA 83.48, QED 0.63
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(N4CCN(c5ccccc5)CC4)ncn3)cccc2s1
InChIKey: QYUCXKIRDTVQCA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat TRPV1 expressed in CHO cells assessed as capsaicin-induced Ca2+ influx
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 446.54, ALogP 4.16, HBA 8, HBD 1, PSA 83.48, QED 0.49
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(N4CCN(Cc5ccccc5)CC4)ncn3)cccc2s1
InChIKey: FNDZZTHNIWOHSS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat TRPV1 expressed in CHO cells assessed as capsaicin-induced Ca2+ influx
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 460.56, ALogP 4.16, HBA 8, HBD 1, PSA 83.48, QED 0.46
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(N4CCN(CCc5ccccc5)CC4)ncn3)cccc2s1
InChIKey: FDUJRNBVBNVJON-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat TRPV1 expressed in CHO cells assessed as capsaicin-induced Ca2+ influx
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 474.59, ALogP 4.2, HBA 8, HBD 1, PSA 83.48, QED 0.43
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(N4CCN(C(C)c5ccccc5)CC4)ncn3)cccc2s1
InChIKey: YAKTZLCCHRJSRU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat TRPV1 expressed in CHO cells assessed as capsaicin-induced Ca2+ influx
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 474.59, ALogP 4.72, HBA 8, HBD 1, PSA 83.48, QED 0.43
Compound (SMILES): CCC(c1ccccc1)N1CCN(c2cc(Oc3cccc4sc(NC(C)=O)nc34)ncn2)CC1
InChIKey: GEOKCXJSXMIFSZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat TRPV1 expressed in CHO cells assessed as capsaicin-induced Ca2+ influx
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 488.62, ALogP 5.11, HBA 8, HBD 1, PSA 83.48, QED 0.39
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(N4CCN(C(c5ccccc5)c5ccccc5)CC4)ncn3)cccc2s1
InChIKey: CQFSJGBTAKTFEK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat TRPV1 expressed in CHO cells assessed as capsaicin-induced Ca2+ influx
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 536.66, ALogP 5.75, HBA 8, HBD 1, PSA 83.48, QED 0.28
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(N4CCN(C(C)(C)c5ccccc5)CC4)ncn3)cccc2s1
InChIKey: KBQSSPLGZPUGGF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat TRPV1 expressed in CHO cells assessed as capsaicin-induced Ca2+ influx
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 488.62, ALogP 4.89, HBA 8, HBD 1, PSA 83.48, QED 0.41
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(N4CCN(C(C)c5ccccc5F)CC4)ncn3)cccc2s1
InChIKey: UXOPJAPVVDVYHD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat TRPV1 expressed in CHO cells assessed as capsaicin-induced Ca2+ influx
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 492.58, ALogP 4.86, HBA 8, HBD 1, PSA 83.48, QED 0.41
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(N4CCN(C(C)c5cccc(F)c5)CC4)ncn3)cccc2s1
InChIKey: CBSJIXIPUARMRT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat TRPV1 expressed in CHO cells assessed as capsaicin-induced Ca2+ influx
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 492.58, ALogP 4.86, HBA 8, HBD 1, PSA 83.48, QED 0.41
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(N4CCN(C(C)c5ccc(F)cc5)CC4)ncn3)cccc2s1
InChIKey: QUHZTEMPQQZPNB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat TRPV1 expressed in CHO cells assessed as capsaicin-induced Ca2+ influx
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 492.58, ALogP 4.86, HBA 8, HBD 1, PSA 83.48, QED 0.41
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(N4CCN(C(C)c5ccc(C(F)(F)F)cc5)CC4)ncn3)cccc2s1
InChIKey: NOJXMKSXBYQUOL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat TRPV1 expressed in CHO cells assessed as capsaicin-induced Ca2+ influx
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 542.59, ALogP 5.74, HBA 8, HBD 1, PSA 83.48, QED 0.33
Compound (SMILES): COc1ccc(C(C)N2CCN(c3cc(Oc4cccc5sc(NC(C)=O)nc45)ncn3)CC2)cc1
InChIKey: NKQOQQQBQOCRAL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat TRPV1 expressed in CHO cells assessed as capsaicin-induced Ca2+ influx
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 504.62, ALogP 4.73, HBA 9, HBD 1, PSA 92.71, QED 0.39
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(N4CCN([C@H](C)c5ccc(F)cc5)CC4)ncn3)cccc2s1
InChIKey: QUHZTEMPQQZPNB-MRXNPFEDSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat TRPV1 expressed in CHO cells assessed as capsaicin-induced Ca2+ influx
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 492.58, ALogP 4.86, HBA 8, HBD 1, PSA 83.48, QED 0.41
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(N4CCN([C@@H](C)c5ccc(F)cc5)CC4)ncn3)cccc2s1
InChIKey: QUHZTEMPQQZPNB-INIZCTEOSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat TRPV1 expressed in CHO cells assessed as capsaicin-induced Ca2+ influx
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 492.58, ALogP 4.86, HBA 8, HBD 1, PSA 83.48, QED 0.41
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)OC([C@]3(O)[C@H](OC)O[C@H](OC)[C@H]3OC(C)=O)C[C@]21C
InChIKey: ZXOHNEDNMSDIEX-IFXTUMGHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human mu opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 570.59, ALogP 0.67, HBA 13, HBD 1, PSA 170.19, QED 0.35
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)OC([C@]3(O)[C@@H](OC)O[C@@H](OC)[C@H]3OC(C)=O)C[C@]21C
InChIKey: ZXOHNEDNMSDIEX-UXMQSPJBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human mu opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 570.59, ALogP 0.67, HBA 13, HBD 1, PSA 170.19, QED 0.35
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3Br)C[C@]21C
InChIKey: LPLNKDACKRUXCO-WTRWFAFPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 511.37, ALogP 3.76, HBA 8, HBD 0, PSA 109.11, QED 0.45
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C3=CC(OC)OC3OC)C[C@]21C
InChIKey: CCPPGQSOZMDHEU-WYJONAJGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human mu opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 494.54, ALogP 1.94, HBA 10, HBD 0, PSA 123.66, QED 0.32
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H]([C@@H]3CCOC3)C[C@]21C
InChIKey: BZHHZFMVJDKCIW-WUOOOJDESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 9790 nM (pChEMBL 5.010000228881836)
Descriptors: MW 436.5, ALogP 2.07, HBA 8, HBD 0, PSA 105.2, QED 0.49
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2[C@@](C)(CCC3CCOC3)[C@H](C(=O)O)CC[C@]21C
InChIKey: QHYAZYXYBWLSKF-QRHXQMMASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human mu opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 438.52, ALogP 2.62, HBA 7, HBD 1, PSA 116.2, QED 0.63
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)OCC[C@]21C
InChIKey: SGHMLWDOBWPMLA-MVVMHDSCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human mu opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 366.41, ALogP 1.67, HBA 7, HBD 0, PSA 95.97, QED 0.54
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C3=NCCO3)C[C@]21C
InChIKey: BKBSFQXFZPSWSJ-XOKLNVNFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human mu opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 435.47, ALogP 1.46, HBA 9, HBD 0, PSA 117.56, QED 0.48
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2[C@@]3(C)C[C@@H](c4nc(C)no4)OC(=O)[C@H]3CC[C@]21C
InChIKey: ZSVADCKXEHDXBE-LDDXJQNCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human mu opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 448.47, ALogP 2.1, HBA 10, HBD 0, PSA 134.89, QED 0.5
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C3=C[C@@H](OC)O[C@@H]3OC)C[C@]21C
InChIKey: CCPPGQSOZMDHEU-HSONCTAFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 3190 nM (pChEMBL 5.5)
Descriptors: MW 494.54, ALogP 1.94, HBA 10, HBD 0, PSA 123.66, QED 0.32
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C3=C[C@@H](OC)O[C@H]3OC)C[C@]21C
InChIKey: CCPPGQSOZMDHEU-UPXLQWKDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 494.54, ALogP 1.94, HBA 10, HBD 0, PSA 123.66, QED 0.32
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H]([C@@H]3C[C@@H](OC)O[C@@H]3OC)C[C@]21C
InChIKey: QNTIXTKRQLQUOI-RTUMYQEZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human mu opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 496.55, ALogP 2.02, HBA 10, HBD 0, PSA 123.66, QED 0.41
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H]([C@@H]3C[C@@H](OC)O[C@H]3OC)C[C@]21C
InChIKey: QNTIXTKRQLQUOI-NSPHMFEMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human mu opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 496.55, ALogP 2.02, HBA 10, HBD 0, PSA 123.66, QED 0.41
Compound (SMILES): CN(C(=O)Cc1ccccc1)[C@H]1CC[C@]2(CCCO2)C[C@@H]1N1CCCC1
InChIKey: PGZRDDYTKFZSFR-JAXLGGSGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as beta-arrestin2 recruitment by enzyme fragment complementation method
Measurement: EC50 = 63.2 nM (pChEMBL 7.199999809265137)
Descriptors: MW 356.51, ALogP 3.25, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): CN1C[C@H](C(N)=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: GENAHGKEFJLNJB-QMTHXVAHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity at wild type Dopamine receptor D2 on C6 (glioma) cell membranes.
Measurement: Kd = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 267.33, ALogP 1.52, HBA 2, HBD 2, PSA 62.12, QED 0.82
Compound (SMILES): Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)[C@@H](C)CO1
InChIKey: HARGZZNYNSYSGJ-JTQLQIEISA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 278.31, ALogP 3.29, HBA 3, HBD 0, PSA 43.37, QED 0.69
Compound (SMILES): Cc1cccc2c3c(ccc12)C(=O)C(C(C)CO)=C(O)C3=O
InChIKey: MHCXKYJBQMJPRJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 296.32, ALogP 2.97, HBA 4, HBD 2, PSA 74.6, QED 0.89
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: OMBOXYLBBHNWHL-YJNKXOJESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat brain
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 259.35, ALogP 2.43, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccccc3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: WEUZYHQNGQDGAB-HIUFNZKISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat brain
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 394.97, ALogP 6.2, HBA 3, HBD 0, PSA 16.13, QED 0.53
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccc(F)cc3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: ZPAUAFZKIQYYOJ-HIUFNZKISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat brain
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 412.96, ALogP 6.34, HBA 3, HBD 0, PSA 16.13, QED 0.5
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccc(Cl)cc3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: RUZFACWXYQTPTF-HIUFNZKISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat brain
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 429.42, ALogP 6.85, HBA 3, HBD 0, PSA 16.13, QED 0.45
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccc(Br)cc3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: BEKJWERDBUYMAG-HIUFNZKISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat brain
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 473.87, ALogP 6.96, HBA 3, HBD 0, PSA 16.13, QED 0.41
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3cccc(Br)c3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: DRLOWUSIOOIRRD-HIUFNZKISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat brain
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 473.87, ALogP 6.96, HBA 3, HBD 0, PSA 16.13, QED 0.41
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccc([N+](=O)[O-])cc3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: YTNASRCFNXLDGR-HIUFNZKISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat brain
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 439.97, ALogP 6.11, HBA 5, HBD 0, PSA 59.27, QED 0.36
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3cccc([N+](=O)[O-])c3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: WUFOGTRCLDMXRM-RYTRXMBJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat brain
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 439.97, ALogP 6.11, HBA 5, HBD 0, PSA 59.27, QED 0.36
Compound (SMILES): COc1ccc(-c2cnc([C@H]3[C@@H](c4ccc(Cl)cc4)C[C@@H]4CC[C@H]3N4C)s2)cc1
InChIKey: PQQIGLGAWBKHRP-NQAVQENRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat brain
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 425, ALogP 6.21, HBA 4, HBD 0, PSA 25.36, QED 0.5
Compound (SMILES): FC(F)(F)c1ccc(-c2cc(Oc3ccc4ccncc4c3)ncn2)cc1
InChIKey: WCEZPXMPFIVDBU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 367.33, ALogP 5.5, HBA 4, HBD 0, PSA 47.9, QED 0.48
Compound (SMILES): FC(F)(F)c1ccc(-c2cc(Oc3ccc4cnccc4c3)ncn2)cc1
InChIKey: ITOOUJYTHCCASB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 367.33, ALogP 5.5, HBA 4, HBD 0, PSA 47.9, QED 0.48
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccc(Cl)c(Cl)c3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: MQFVMWBVJNBDJG-CIBWYJFOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat brain
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 463.86, ALogP 7.5, HBA 3, HBD 0, PSA 16.13, QED 0.4
Compound (SMILES): COc1ccc(-c2cnc([C@H]3[C@@H](c4ccc(Cl)cc4)C[C@@H]4CC[C@H]3N4C)s2)cc1OC
InChIKey: MRPLQNITIUKVEG-SMOZNVCYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat brain
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 455.02, ALogP 6.21, HBA 5, HBD 0, PSA 34.59, QED 0.46
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4ccc(F)cc4)s2)N3C)cc1
InChIKey: IWJUZLMNKAYNPQ-GNXKAVGDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat brain
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 392.54, ALogP 5.99, HBA 3, HBD 0, PSA 16.13, QED 0.54
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4ccc(Cl)cc4)s2)N3C)cc1
InChIKey: CACJYDSRIOGEJW-GNXKAVGDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat brain
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 409, ALogP 6.51, HBA 3, HBD 0, PSA 16.13, QED 0.49
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4ccc(Br)cc4)s2)N3C)cc1
InChIKey: PCXXVJSJWKSKBZ-GNXKAVGDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK cells after 90 mins
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 453.45, ALogP 6.61, HBA 3, HBD 0, PSA 16.13, QED 0.44
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4cccc(Br)c4)s2)N3C)cc1
InChIKey: PZHJZKURLFYNOX-GNXKAVGDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat brain
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 453.45, ALogP 6.61, HBA 3, HBD 0, PSA 16.13, QED 0.44
Compound (SMILES): FC(F)(F)c1ccc(-c2cc(Oc3ccc4ncccc4c3)ncn2)cc1
InChIKey: TVSCHYRBYCMUIH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 367.33, ALogP 5.5, HBA 4, HBD 0, PSA 47.9, QED 0.48
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4ccc([N+](=O)[O-])cc4)s2)N3C)cc1
InChIKey: JERGWFJDGWCPDJ-GNXKAVGDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat brain
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 419.55, ALogP 5.76, HBA 5, HBD 0, PSA 59.27, QED 0.4
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4cccc([N+](=O)[O-])c4)s2)N3C)cc1
InChIKey: UYCWPYLNAMMOLO-NQAVQENRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat brain
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 419.55, ALogP 5.76, HBA 5, HBD 0, PSA 59.27, QED 0.4
Compound (SMILES): FC(F)(F)c1ccc(-c2cc(Oc3cnc4ccccc4c3)ncn2)cc1
InChIKey: QFAWXBAAZMAAPR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 367.33, ALogP 5.5, HBA 4, HBD 0, PSA 47.9, QED 0.48
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Br)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: WXJHOKNCTBSTEM-FQEVSTJZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 555.45, ALogP 4.41, HBA 5, HBD 0, PSA 83.99, QED 0.4
Compound (SMILES): O=C1C(=O)N(Cc2ccc(O)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21
InChIKey: OCRBUZYTFNEEGD-SFHVURJKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 493.54, ALogP 2.75, HBA 7, HBD 1, PSA 117.11, QED 0.5
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Br)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21
InChIKey: ZUPAARUJOOKFLI-IBGZPJMESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 556.44, ALogP 3.81, HBA 6, HBD 0, PSA 96.88, QED 0.41
Compound (SMILES): N#CC(C#N)=C1C(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: QPUCXRHTRZYTHM-INIZCTEOSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 434.48, ALogP 2.67, HBA 6, HBD 1, PSA 123.29, QED 0.57
Compound (SMILES): CN1C(=O)C(=C(C#N)C#N)c2cc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)ccc21
InChIKey: AOMIEFGRQXLEGT-KRWDZBQOSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1
Measurement: IC50 = 2825 nM (pChEMBL 5.550000190734863)
Descriptors: MW 448.5, ALogP 2.7, HBA 6, HBD 0, PSA 114.5, QED 0.51
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: CNRQFHSEEJMLKI-QHCPKHFHSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1
Measurement: IC50 = 6220 nM (pChEMBL 5.210000038146973)
Descriptors: MW 524.6, ALogP 4.27, HBA 6, HBD 0, PSA 114.5, QED 0.34
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(O)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: RJRPHOZHPSJWDG-QFIPXVFZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 540.6, ALogP 3.97, HBA 7, HBD 1, PSA 134.73, QED 0.35
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(Br)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: XQVKFBHLQLXESM-QHCPKHFHSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 603.5, ALogP 5.03, HBA 6, HBD 0, PSA 114.5, QED 0.28
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21
InChIKey: ZETOPGLMQYFZNJ-QFIPXVFZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 525.59, ALogP 3.66, HBA 7, HBD 0, PSA 127.39, QED 0.34
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(O)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21
InChIKey: SGCCOMRNSQLMBS-NRFANRHFSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 541.59, ALogP 3.37, HBA 8, HBD 1, PSA 147.62, QED 0.35
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(Br)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21
InChIKey: SUOKKLHLOJQAFP-QFIPXVFZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 604.49, ALogP 4.42, HBA 7, HBD 0, PSA 127.39, QED 0.29
Compound (SMILES): COc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(S(=O)(=O)N4CCC[C@H]4COc4cccnc4)ccc32)cc1
InChIKey: GCMPIGBMARKLRF-QFIPXVFZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 555.62, ALogP 3.67, HBA 8, HBD 0, PSA 136.62, QED 0.3
Compound (SMILES): COc1ccc(-c2cnc([C@H]3[C@@H](c4ccc(C)cc4)C[C@@H]4CC[C@H]3N4C)s2)cc1
InChIKey: LAVPLSGMUSPWHO-BQUSRXHISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat brain
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 404.58, ALogP 5.86, HBA 4, HBD 0, PSA 25.36, QED 0.54
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4ccc(Cl)c(Cl)c4)s2)N3C)cc1
InChIKey: FOMAEAAMXSBAJG-LANGDILFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat brain
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 443.44, ALogP 7.16, HBA 3, HBD 0, PSA 16.13, QED 0.43
Compound (SMILES): FC(F)(F)c1ccc(-c2cc(Oc3cc4ccccc4cn3)ncn2)cc1
InChIKey: FTAYTJSMHFHNFH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of acid-induced calcium influx
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 367.33, ALogP 5.5, HBA 4, HBD 0, PSA 47.9, QED 0.48
Compound (SMILES): FC(F)(F)c1ccc(-c2cc(Oc3ccc4ccccc4n3)ncn2)cc1
InChIKey: XTVGLEJJISKRJQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of acid-induced calcium influx
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 367.33, ALogP 5.5, HBA 4, HBD 0, PSA 47.9, QED 0.48
Compound (SMILES): FC(F)(F)c1ccc(-c2cc(Oc3cccc4cccnc34)ncn2)cc1
InChIKey: MWBFGQRKOLHTKZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of acid-induced calcium influx
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 367.33, ALogP 5.5, HBA 4, HBD 0, PSA 47.9, QED 0.48
Compound (SMILES): FC(F)(F)c1ccc(-c2cc(Oc3cccc4ccncc34)ncn2)cc1
InChIKey: ZLUDHHHVHKPTRK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 367.33, ALogP 5.5, HBA 4, HBD 0, PSA 47.9, QED 0.48
Compound (SMILES): FC(F)(F)c1ccc(-c2cc(Oc3cccc4cnccc34)ncn2)cc1
InChIKey: HIUCBKNFZVMJTK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of acid-induced calcium influx
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 367.33, ALogP 5.5, HBA 4, HBD 0, PSA 47.9, QED 0.48
Compound (SMILES): FC(F)(F)c1ccc(-c2cc(Oc3cccc4ncccc34)ncn2)cc1
InChIKey: FDQIQFBTUAZEDG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of acid-induced calcium influx
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 367.33, ALogP 5.5, HBA 4, HBD 0, PSA 47.9, QED 0.48
Compound (SMILES): FC(F)(F)c1ccc(-c2cc(Oc3ccnc4ccccc34)ncn2)cc1
InChIKey: CCSLVONYNNJBDZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 367.33, ALogP 5.5, HBA 4, HBD 0, PSA 47.9, QED 0.48
Compound (SMILES): FC(F)(F)c1ccc(-c2cc(Oc3cncc4ccccc34)ncn2)cc1
InChIKey: AXEITQQCYRNOAJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of acid-induced calcium influx
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 367.33, ALogP 5.5, HBA 4, HBD 0, PSA 47.9, QED 0.48
Compound (SMILES): FC(F)(F)c1ccc(-c2cc(Oc3nccc4ccccc34)ncn2)cc1
InChIKey: ZUHBJVZDIGOZKR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 367.33, ALogP 5.5, HBA 4, HBD 0, PSA 47.9, QED 0.48
Compound (SMILES): Oc1ccc2cccc(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2n1
InChIKey: KZUFJUZSABLGKS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 383.33, ALogP 5.21, HBA 5, HBD 1, PSA 68.13, QED 0.53
Compound (SMILES): COc1ccc2cccc(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2n1
InChIKey: FSYUCUUPKZTXOP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 397.36, ALogP 5.51, HBA 5, HBD 0, PSA 57.13, QED 0.45
Compound (SMILES): CNc1ccc2cccc(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2n1
InChIKey: TVPIXDBQIOAONG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 396.37, ALogP 5.54, HBA 5, HBD 1, PSA 59.93, QED 0.49
Compound (SMILES): CN(C)c1ccc2cccc(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2n1
InChIKey: OVQYVMZSOOXJSB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 410.4, ALogP 5.57, HBA 5, HBD 0, PSA 51.14, QED 0.44
Compound (SMILES): Nc1ccc2cccc(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2n1
InChIKey: XEBBMEXBEQLSSM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 382.35, ALogP 5.09, HBA 5, HBD 1, PSA 73.92, QED 0.53
Compound (SMILES): CC(=O)Nc1ccc2cccc(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2n1
InChIKey: WQDDBWMJCNRULN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 424.38, ALogP 5.46, HBA 5, HBD 1, PSA 77, QED 0.47
Compound (SMILES): Nc1ncc2cccc(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2n1
InChIKey: HEWLFIQAUUHYHC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of acid-induced calcium influx
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 383.33, ALogP 4.48, HBA 6, HBD 1, PSA 86.81, QED 0.56
Compound (SMILES): Nc1cnc2cccc(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2n1
InChIKey: HAZOQFLLNDJKJA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 383.33, ALogP 4.48, HBA 6, HBD 1, PSA 86.81, QED 0.56
Compound (SMILES): Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)cccc2[nH]c1=O
InChIKey: ODCJPRNNQFZRPV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 399.33, ALogP 3.77, HBA 6, HBD 2, PSA 106.78, QED 0.54
Compound (SMILES): Nc1nc2cccc(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2[nH]c1=O
InChIKey: CORBDYOIGBQLNW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 399.33, ALogP 3.77, HBA 6, HBD 2, PSA 106.78, QED 0.54
Compound (SMILES): Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)cccc2s1
InChIKey: IUSOBMHCOYGJSN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of acid-induced calcium influx
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 388.37, ALogP 5.15, HBA 6, HBD 1, PSA 73.92, QED 0.53
Compound (SMILES): CC(=O)N(C)c1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)cccc2s1
InChIKey: CEQNPTOENYXLKX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 444.44, ALogP 5.55, HBA 6, HBD 0, PSA 68.21, QED 0.41
Compound (SMILES): CCC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)cccc2s1
InChIKey: VWEPXTQGIQQGHR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 444.44, ALogP 5.91, HBA 6, HBD 1, PSA 77, QED 0.41
Compound (SMILES): CC(C)C(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)cccc2s1
InChIKey: DSLVKDCMNYUHBN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 458.47, ALogP 6.16, HBA 6, HBD 1, PSA 77, QED 0.39
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H]1CP(=O)(O)O
InChIKey: RACNCOSUCJNQDH-UCORVYFPSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Agonist activity at rat mGluR4 expressed in HEK293 cells assessed as induction of inositol phosphate production by HTRF assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 195.11, ALogP -1.03, HBA 3, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): N[C@@]1(C(=O)O)C[C@@H]1CP(=O)(O)O
InChIKey: RACNCOSUCJNQDH-WUJLRWPWSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 receptor expressed in HEK 293 cells assessed as effect on inositol phosphate production
Measurement: EC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 195.11, ALogP -1.03, HBA 3, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): NCP(=O)(O)C(N)Cc1ccccc1
InChIKey: QEMKJGOUWFPQOR-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 214.21, ALogP 0.7, HBA 3, HBD 3, PSA 89.34, QED 0.64
Compound (SMILES): CC(N)P(=O)(O)C(N)Cc1ccccc1
InChIKey: ZFVXOFXSZSFFJV-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 228.23, ALogP 1.09, HBA 3, HBD 3, PSA 89.34, QED 0.67
Compound (SMILES): CCCC(N)P(=O)(O)C(N)Cc1ccccc1
InChIKey: YMELXHDESRRQAO-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 256.29, ALogP 1.87, HBA 3, HBD 3, PSA 89.34, QED 0.68
Compound (SMILES): CC(C)CC(N)P(=O)(O)C(N)Cc1ccccc1
InChIKey: MCPYORNYPDDURT-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 270.31, ALogP 2.12, HBA 3, HBD 3, PSA 89.34, QED 0.69
Compound (SMILES): NC(Cc1ccccc1)P(=O)(O)C(N)Cc1ccccc1
InChIKey: QFVQEDDLBXZXSV-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 304.33, ALogP 2.31, HBA 3, HBD 3, PSA 89.34, QED 0.71
Compound (SMILES): NC(CCc1ccccc1)P(=O)(O)C(N)Cc1ccccc1
InChIKey: FKLBOZQFXDSBBH-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 318.36, ALogP 2.7, HBA 3, HBD 3, PSA 89.34, QED 0.68
Compound (SMILES): NC(CCc1ccccc1)P(=O)(O)C(N)CCc1ccccc1
InChIKey: RPDBADPLJABOCA-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 332.38, ALogP 3.09, HBA 3, HBD 3, PSA 89.34, QED 0.65
Compound (SMILES): CC(C)CC(N)P(=O)(O)CN
InChIKey: FHHURJFBPSZADM-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 180.19, ALogP 0.5, HBA 3, HBD 3, PSA 89.34, QED 0.55
Compound (SMILES): CCCC(N)P(=O)(O)C(N)CC(C)C
InChIKey: RHYGDUQKJLPPJG-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 222.27, ALogP 1.67, HBA 3, HBD 3, PSA 89.34, QED 0.6
Compound (SMILES): CC(C)CC(N)P(=O)(O)C(N)CC(C)C
InChIKey: ZWHUUWJZVNLQRV-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 236.3, ALogP 1.92, HBA 3, HBD 3, PSA 89.34, QED 0.61
Compound (SMILES): CC(O)P(=O)(O)C(N)Cc1ccccc1
InChIKey: MEEZETRFTIOSBP-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 229.22, ALogP 1.12, HBA 3, HBD 3, PSA 83.55, QED 0.68
Compound (SMILES): CCCCC(O)P(=O)(O)C(N)Cc1ccccc1
InChIKey: VLKVKENEQJMEBG-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 271.3, ALogP 2.29, HBA 3, HBD 3, PSA 83.55, QED 0.66
Compound (SMILES): CC(C)CC(O)P(=O)(O)C(N)Cc1ccccc1
InChIKey: ZVGVTYGWTRQMOG-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 271.3, ALogP 2.15, HBA 3, HBD 3, PSA 83.55, QED 0.69
Compound (SMILES): NC(Cc1ccccc1)P(=O)(O)C(O)Cc1ccccc1
InChIKey: GCAZJEZXGDKVLF-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 305.31, ALogP 2.35, HBA 3, HBD 3, PSA 83.55, QED 0.72
Compound (SMILES): NC(Cc1ccccc1)P(=O)(O)C(O)CCc1ccccc1
InChIKey: TUGOEDNATBNTQN-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 319.34, ALogP 2.74, HBA 3, HBD 3, PSA 83.55, QED 0.69
Compound (SMILES): CC(C)C(N)P(=O)(O)C(O)CCc1ccccc1
InChIKey: DNWVWCSREPEHLE-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 271.3, ALogP 2.15, HBA 3, HBD 3, PSA 83.55, QED 0.69