lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)n1ccc2c(N3CCNCC3)c(Cl)ccc21
InChIKey: XHQNNCMNVAMRHZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 425.94, ALogP 4.09, HBA 5, HBD 1, PSA 54.34, QED 0.54
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(/C=C/CN3CCC(C(F)(F)F)CC3)cc2C1
InChIKey: NKHUILHBYOOZDF-NCOIWELASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 551.6, ALogP 4.55, HBA 3, HBD 1, PSA 52.65, QED 0.56
Compound (SMILES): O=S(=O)(N[C@H]1[C@@H]2CC[C@H]1Cc1ccccc1C2)c1ccc(Cl)s1
InChIKey: DIGSRNGZVYWJEK-HALDLXJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta (1 to 40) production in human SH-SY5Y cells
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 367.92, ALogP 3.87, HBA 3, HBD 1, PSA 46.17, QED 0.89
Compound (SMILES): CCc1[nH]c2ccc(OC)cc2c1C1CCNCC1
InChIKey: UMTBQNCFQQORNJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD binding to cloned h5-HT6 receptors stably expressed in HEK cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 258.36, ALogP 3.21, HBA 2, HBD 2, PSA 37.05, QED 0.89
Compound (SMILES): CCc1[nH]c2ccc(OC)cc2c1C1=CCNCC1
InChIKey: ZRHHDPLEPUUZIZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD binding to cloned h5-HT6 receptors stably expressed in HEK cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 256.35, ALogP 3.12, HBA 2, HBD 2, PSA 37.05, QED 0.89
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)CCCC)B(O)O
InChIKey: AMRJCHSFSMUSAG-VHSXEESVSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human dipeptidylpeptidase 7
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 244.14
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)C(C)C)B(O)O
InChIKey: DPVYMNCQRPIQEA-BDAKNGLRSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human dipeptidylpeptidase 7
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 230.12
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)CN)B(O)O
InChIKey: PCMKEHLISBLHHZ-NKWVEPMBSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human dipeptidylpeptidase 7
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 217.08
Compound (SMILES): COc1ccc2[nH]c(C)c(C3=CCNCC3)c2c1
InChIKey: ZQZWLJUKYOXRPN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD binding to cloned human 5-hydroxytryptamine 6 receptor expressed in HEK cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 242.32, ALogP 2.86, HBA 2, HBD 2, PSA 37.05, QED 0.85
Compound (SMILES): Cc1[nH]c2ccc(Cl)cc2c1C1=CC2CCC(C1)N2C
InChIKey: MVLIQLIRDXPWKN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD binding to cloned human 5-hydroxytryptamine 6 receptor expressed in HEK cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 286.81, ALogP 4.38, HBA 1, HBD 1, PSA 19.03, QED 0.82
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)CCN)B(O)O
InChIKey: JAXKDVVQQUKJKR-JGVFFNPUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human dipeptidylpeptidase 7
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 231.1
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)CCCN)B(O)O
InChIKey: NXACEUWQZHJCCT-DTWKUNHWSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human dipeptidylpeptidase 7
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 245.13
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)CCCCN)B(O)O
InChIKey: XFUGJXAHVMKQPY-VHSXEESVSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human dipeptidylpeptidase 7
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 259.16
Compound (SMILES): Oc1nc2cc(CN3CCOCC3)ccc2c2ccccc12
InChIKey: YRZWAGRTCFCAAG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory concentration against Poly(ADP-ribose) polymerase 1
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 294.35, ALogP 2.93, HBA 4, HBD 1, PSA 45.59, QED 0.74
Compound (SMILES): CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1
InChIKey: UYJZZVDLGDDTCL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory concentration against Poly(ADP-ribose) polymerase 1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 295.34, ALogP 2.18, HBA 3, HBD 2, PSA 65.2, QED 0.73
Compound (SMILES): Cc1[nH]c2ccc(Cl)cc2c1CCN(C)C
InChIKey: KSYMELKKLOFABL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD binding to cloned human 5-hydroxytryptamine 6 receptor expressed in HEK cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 236.75, ALogP 3.23, HBA 1, HBD 1, PSA 19.03, QED 0.87
Compound (SMILES): Cc1[nH]c2ccc(Cl)cc2c1C1=CCNCC1
InChIKey: BPPGPYJBCVXILI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD binding to cloned human 5-hydroxytryptamine 6 receptor expressed in HEK cells
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 246.74, ALogP 3.51, HBA 1, HBD 2, PSA 27.82, QED 0.79
Compound (SMILES): CCc1[nH]c2ccc(Cl)cc2c1C1=CCNCC1
InChIKey: VNVXUUTVFKHQDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD binding to cloned human 5-hydroxytryptamine 6 receptor expressed in HEK cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 260.77, ALogP 3.76, HBA 1, HBD 2, PSA 27.82, QED 0.85
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H]1CCCN1)B(O)O
InChIKey: OFTDJSJGSZPHQD-DTWKUNHWSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human dipeptidylpeptidase 7
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 228.1
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@@H]1B(O)O
InChIKey: KYIRAKNWGLQGKF-DTWKUNHWSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human dipeptidylpeptidase 7
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 228.1
Compound (SMILES): NCC[C@H](N)C(=O)N1CCC[C@@H]1B(O)O
InChIKey: ISAYLDPRTPLQPU-NKWVEPMBSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human dipeptidylpeptidase 7
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 215.06
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](C(=O)O)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: JFOYNIOEQMKAOX-VOVNARLJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for 1 uM [3H]diprenorphine against human Opioid receptor kappa expressed in chinese hamster ovary cells (CHO cells)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 418.44, ALogP 2.91, HBA 7, HBD 1, PSA 120.11, QED 0.74
Compound (SMILES): O=C1NC(CCCN2CC=C(c3ccccc3)CC2)=NC2CCCC12
InChIKey: WIQUOWNSAPQDKI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory concentration against Poly(ADP-ribose) polymerase 1
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 337.47, ALogP 3.25, HBA 3, HBD 1, PSA 44.7, QED 0.9
Compound (SMILES): O=C1NC(CCCN2CC=C(c3ccccc3)CC2)=NC2CCCCC12
InChIKey: TYJSHDWVKFXKBY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory concentration against Poly(ADP-ribose) polymerase 1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 351.49, ALogP 3.64, HBA 3, HBD 1, PSA 44.7, QED 0.88
Compound (SMILES): CCCc1[nH]c2ccc(Cl)cc2c1C1=CCNCC1
InChIKey: AOQRGRBHHLFOEW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD binding to cloned human 5-hydroxytryptamine 6 receptor expressed in HEK cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 274.8, ALogP 4.15, HBA 1, HBD 2, PSA 27.82, QED 0.86
Compound (SMILES): CC(C)c1[nH]c2ccc(Cl)cc2c1C1=CCNCC1
InChIKey: KBTKHTXVEKOEIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD binding to cloned human 5-hydroxytryptamine 6 receptor expressed in HEK cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 274.8, ALogP 4.32, HBA 1, HBD 2, PSA 27.82, QED 0.84
Compound (SMILES): Cc1[nH]c2ccc(Cl)cc2c1C1=CCN(C)CC1
InChIKey: LMCOFCDHKVXZOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD binding to cloned human 5-hydroxytryptamine 6 receptor expressed in HEK cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 260.77, ALogP 3.85, HBA 1, HBD 1, PSA 19.03, QED 0.83
Compound (SMILES): CC(C)[C@H](N)C(=O)N1CCC[C@@H]1B(O)O
InChIKey: FKCMADOPPWWGNZ-SFYZADRCSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human dipeptidylpeptidase 7
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 214.07
Compound (SMILES): CC(C)(CCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1)c1nnnn1CCCCC(=O)NCCCOCCOCCOCCCNC(=O)[C@H](CS(=O)(=O)O)NC(=O)[C@H](CS(=O)(=O)O)NC(=O)[C@H](CS(=O)(=O)O)NC(=O)[C@H](CS(=O)(=O)O)NC(=O)CC[C@H](N)C(=O)N[C@@H](CS(=O)(=O)O)C(=O)N[C@@H](CS(=O)(=O)O)C(=O)N[C@@H](CS(=O)(=O)O)C(=O)N[C@@H](CS(=O)(=O)O)C(=O)NCCCOCCOCCOCCCNC(=O)CCCCn1nnnc1C(C)(C)CCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1
InChIKey: LBTVXEXIIAMTIW-WSJKXOGOSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibitory concentration against human leukotriene B4 receptor using competing agent [3H]-LTB4 as radioligand in pH 7.2 buffer, for 1 h at 37 degree C; (n=2)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 2752.12
Compound (SMILES): CCCCCNC(=O)[C@@H](N)CCCC
InChIKey: LDERJWZDSBGIQU-JTQLQIEISA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human dipeptidylpeptidase 7
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 200.33, ALogP 1.81, HBA 2, HBD 2, PSA 55.12, QED 0.59
Compound (SMILES): CCOC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2[C@@]3(C)C[C@@H](c4ccoc4)OC(=O)[C@H]3CC[C@]21C
InChIKey: RFBGZVOYPOBALZ-JJKFDYOMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for 1 uM [3H]diprenorphine against human Opioid receptor kappa expressed in chinese hamster ovary cells (CHO cells)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 446.5, ALogP 3.39, HBA 8, HBD 0, PSA 109.11, QED 0.51
Compound (SMILES): CCCOC(=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](c3ccoc3)C[C@]21C
InChIKey: WEDOYOMIXXXFOC-BYDLNXCSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for 1 uM [3H]diprenorphine against human Opioid receptor kappa expressed in chinese hamster ovary cells (CHO cells)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 460.52, ALogP 3.78, HBA 8, HBD 0, PSA 109.11, QED 0.48
Compound (SMILES): O=C1NC(CCCN2CC=C(c3ccccc3)CC2)=NC2CCCCCC12
InChIKey: UASWVEYKVQSSHS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory concentration against Poly(ADP-ribose) polymerase 1
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 365.52, ALogP 4.03, HBA 3, HBD 1, PSA 44.7, QED 0.86
Compound (SMILES): O=C1NC(CCCN2CC=C(c3ccccc3)CC2)=NC2CCSCC12
InChIKey: SEVLWERLWNROPL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory concentration against Poly(ADP-ribose) polymerase 1
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 369.53, ALogP 3.21, HBA 4, HBD 1, PSA 44.7, QED 0.87
Compound (SMILES): CCN1CC=C(c2c(C)[nH]c3ccc(Cl)cc23)CC1
InChIKey: QOOIUYYXIWJEGH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD binding to cloned human 5-hydroxytryptamine 6 receptor expressed in HEK cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 274.8, ALogP 4.24, HBA 1, HBD 1, PSA 19.03, QED 0.87
Compound (SMILES): CCCN1CC=C(c2c(C)[nH]c3ccc(Cl)cc23)CC1
InChIKey: HHRWYAZBQFJQJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD binding to cloned human 5-hydroxytryptamine 6 receptor expressed in HEK cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 288.82, ALogP 4.63, HBA 1, HBD 1, PSA 19.03, QED 0.87
Compound (SMILES): CCCCN1CC=C(c2c(C)[nH]c3ccc(Cl)cc23)CC1
InChIKey: VWYFOJJTWLXKOW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD binding to cloned human 5-hydroxytryptamine 6 receptor expressed in HEK cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 302.85, ALogP 5.02, HBA 1, HBD 1, PSA 19.03, QED 0.84
Compound (SMILES): CCCCCNC(=O)[C@@H](N)CCN
InChIKey: VEJGXSHRXYFJQA-QMMMGPOBSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human dipeptidylpeptidase 7
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 187.29, ALogP -0.03, HBA 3, HBD 3, PSA 81.14, QED 0.49
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@@H](C)B(O)O
InChIKey: SHQGMGKBRGBIGM-WDSKDSINSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human dipeptidylpeptidase 7
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 188.04
Compound (SMILES): NC(C[C@@H](N)N1CCCCC1)C(=O)O
InChIKey: KTAGSQVRZQMDDS-MQWKRIRWSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human dipeptidylpeptidase 7
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 201.27, ALogP -0.44, HBA 4, HBD 3, PSA 92.58, QED 0.57
Compound (SMILES): CCCCOC(=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](c3ccoc3)C[C@]21C
InChIKey: USFADCIXOLGRAZ-VHPHCEBOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for 1 uM [3H]diprenorphine against human Opioid receptor kappa expressed in chinese hamster ovary cells (CHO cells)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 474.55, ALogP 4.17, HBA 8, HBD 0, PSA 109.11, QED 0.34
Compound (SMILES): CCCCCOC(=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](c3ccoc3)C[C@]21C
InChIKey: DTAIVACPEVOSOI-DJGQEPPCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for 1 uM [3H]diprenorphine against human Opioid receptor kappa expressed in chinese hamster ovary cells (CHO cells)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 488.58, ALogP 4.56, HBA 8, HBD 0, PSA 109.11, QED 0.31
Compound (SMILES): O=C1NC(CCCN2CC=C(c3ccccc3)CC2)=NC2CCNCC12
InChIKey: YUXOQHWVQKFINS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory concentration against Poly(ADP-ribose) polymerase 1
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 352.48, ALogP 2.06, HBA 4, HBD 2, PSA 56.73, QED 0.85
Compound (SMILES): O=C1NC(CCCN2CC=C(c3ccccc3)CC2)=NC2CCOCC12
InChIKey: RCVWWPSJYZKVFU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory concentration against Poly(ADP-ribose) polymerase 1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 353.47, ALogP 2.49, HBA 4, HBD 1, PSA 53.93, QED 0.88
Compound (SMILES): CCc1[nH]c2ccc(Cl)cc2c1C1=CCN(CC)CC1
InChIKey: SQLIJDBHDMBCNH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD binding to cloned human 5-hydroxytryptamine 6 receptor expressed in HEK cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 288.82, ALogP 4.49, HBA 1, HBD 1, PSA 19.03, QED 0.88
Compound (SMILES): Cc1[nH]c2ccc(Cl)cc2c1C1=CCN(Cc2ccccc2)CC1
InChIKey: QKUZXHSNDIKMFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD binding to cloned human 5-hydroxytryptamine 6 receptor expressed in HEK cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 336.87, ALogP 5.42, HBA 1, HBD 1, PSA 19.03, QED 0.68
Compound (SMILES): C1=C(c2c(-c3ccccc3)[nH]c3ccccc23)CCNC1
InChIKey: IAUMSVMHUGIVJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD binding to cloned human 5-hydroxytryptamine 6 receptor expressed in HEK cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 274.37, ALogP 4.21, HBA 1, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](C(=O)O)[C@]2(C)CC[C@@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: JFOYNIOEQMKAOX-REMVLUENSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for 1 uM [3H]diprenorphine against human Opioid receptor kappa expressed in chinese hamster ovary cells (CHO cells)
Measurement: Ki = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 418.44, ALogP 2.91, HBA 7, HBD 1, PSA 120.11, QED 0.74
Compound (SMILES): CCOC(=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](c3ccoc3)C[C@]21C
InChIKey: RFBGZVOYPOBALZ-WFOQEEKOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for 1 uM [3H]diprenorphine against human Opioid receptor kappa expressed in chinese hamster ovary cells (CHO cells)
Measurement: Ki = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 446.5, ALogP 3.39, HBA 8, HBD 0, PSA 109.11, QED 0.51
Compound (SMILES): CN1CCC2N=C(CCCN3CC=C(c4ccccc4)CC3)NC(=O)C2C1
InChIKey: WCIYUOOGUNVCHI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory concentration against Poly(ADP-ribose) polymerase 1
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 366.51, ALogP 2.4, HBA 4, HBD 1, PSA 47.94, QED 0.87
Compound (SMILES): CC1CCC2N=C(CCCN3CC=C(c4ccccc4)CC3)NC(=O)C2C1
InChIKey: USIJTWGGTVYMGF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory concentration against Poly(ADP-ribose) polymerase 1
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 365.52, ALogP 3.89, HBA 3, HBD 1, PSA 44.7, QED 0.86
Compound (SMILES): O=C(CNC1CC1)N1CCC[C@H]1B(O)O
InChIKey: ORKCQLYPJLXJQR-QMMMGPOBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human DPP4 using Gly-Pro-AMC in fluorometric assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 212.06
Compound (SMILES): O=C(CNC1CCC1)N1CCC[C@H]1B(O)O
InChIKey: BYSBLNSCHBIOLU-VIFPVBQESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human DPP4 using Gly-Pro-AMC in fluorometric assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 226.08
Compound (SMILES): O=C(CNC1CCCC1)N1CCC[C@H]1B(O)O
InChIKey: FWAIOMYEQWSGSO-JTQLQIEISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human DPP4 using Gly-Pro-AMC in fluorometric assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 240.11
Compound (SMILES): CC1(C)CCC2N=C(CCCN3CC=C(c4ccccc4)CC3)NC(=O)C2C1
InChIKey: IIAWNEDZKNPAQI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory concentration against Poly(ADP-ribose) polymerase 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.55, ALogP 4.28, HBA 3, HBD 1, PSA 44.7, QED 0.83
Compound (SMILES): CC1=NC2CCSCC2C(=O)N1
InChIKey: MWNZUHRKNPCRKY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory concentration against Poly(ADP-ribose) polymerase 1
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 184.26, ALogP 0.66, HBA 3, HBD 1, PSA 41.46, QED 0.6
Compound (SMILES): O=c1[nH]nc(CCCCN2CC=C(c3ccccc3)CC2)c2ccccc12
InChIKey: LIUHMYXLEFZHEQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory concentration against Poly(ADP-ribose) polymerase 1
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 359.47, ALogP 4.04, HBA 3, HBD 1, PSA 48.99, QED 0.68
Compound (SMILES): O=C(CNC1CCCCC1)N1CCC[C@H]1B(O)O
InChIKey: LHBJCBLEWINWEE-NSHDSACASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human DPP4 using Gly-Pro-AMC in fluorometric assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 254.14
Compound (SMILES): O=C(CNC1CCCCCCC1)N1CCC[C@H]1B(O)O
InChIKey: CDYUFFXWJNHDCH-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human DPP4 using Gly-Pro-AMC in fluorometric assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 282.19
Compound (SMILES): O=C(CNC1CCCCCCCCC1)N1CCC[C@H]1B(O)O
InChIKey: SWAHNRUQLSQRJA-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human DPP4 using Gly-Pro-AMC in fluorometric assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 310.25
Compound (SMILES): Oc1nnc(CCCCCN2CCOCC2)c2ccccc12
InChIKey: OSFRDFHBAQDMGC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory concentration against Poly(ADP-ribose) polymerase 1
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 301.39, ALogP 2.38, HBA 5, HBD 1, PSA 58.48, QED 0.83
Compound (SMILES): Oc1nnc(CCCCN2CCOCC2)c2ccccc12
InChIKey: BMGFFXOJQJDSQN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory concentration against Poly(ADP-ribose) polymerase 1
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 287.36, ALogP 1.99, HBA 5, HBD 1, PSA 58.48, QED 0.85
Compound (SMILES): O=C(CNC12CC3CC(CC(C3)C1)C2)N1CCC[C@@H]1B(O)O
InChIKey: PDSFQJYJMMJUTN-MHCOZEDOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human DPP4 using Gly-Pro-AMC in fluorometric assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 306.21
Compound (SMILES): CCCCCC12CCC(NCC(=O)N3CCC[C@H]3B(O)O)(CC1)CC2
InChIKey: FYLALFHFEDXUNH-IVMQYODDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human DPP4 using Gly-Pro-AMC in fluorometric assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 350.31
Compound (SMILES): O=c1[nH]c2ccc(CCCN3CC=C(c4ccccc4)CC3)cc2c2ccccc12
InChIKey: ANKUJWLWOYNWFQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory concentration against Poly(ADP-ribose) polymerase 1
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 394.52, ALogP 5.4, HBA 2, HBD 1, PSA 36.1, QED 0.46
Compound (SMILES): Oc1nc2ccc(CCCCN3CC=C(c4ccccc4)CC3)cc2c2ccccc12
InChIKey: UBLBTRGDACYZLM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory concentration against Poly(ADP-ribose) polymerase 1
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 408.55, ALogP 6.21, HBA 3, HBD 1, PSA 36.36, QED 0.3
Compound (SMILES): CC(C)[C@@H](NC1CCCCC1)C(=O)N1CCC[C@H]1B(O)O
InChIKey: XQOKLQVBBMYESS-UONOGXRCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human DPP4 using Gly-Pro-AMC in fluorometric assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 296.22
Compound (SMILES): C[C@@H](N)C(=O)N1CCC[C@H]1B(O)O
InChIKey: WDFZXMUIFGGBQF-RITPCOANSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human DPP4 using Gly-Pro-AMC in fluorometric assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 186.02
Compound (SMILES): Oc1nc2cc(CN3CC=C(c4ccccc4)CC3)ccc2c2ccccc12
InChIKey: RXXRSJMPZOLNLZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory concentration against Poly(ADP-ribose) polymerase 1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 366.46, ALogP 5.38, HBA 3, HBD 1, PSA 36.36, QED 0.49
Compound (SMILES): COc1cc2ncnc(Nc3ccc(OCc4ccccn4)c(C)c3)c2cc1OC
InChIKey: NDHNEUUBLJKLCP-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory concentration against erbB2 kinase phosphorylation using synthetic peptide as a substrate
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 402.45, ALogP 4.67, HBA 7, HBD 1, PSA 78.39, QED 0.48
Compound (SMILES): O=C(CNC1C2CC3CC(C2)CC1C3)N1CCC[C@@H]1B(O)O
InChIKey: BZOKGOVFXOVEJF-GMDIISMXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human DPP4 using Gly-Pro-AMC in fluorometric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 306.21
Compound (SMILES): CC12CC3(C)CC(C)(C1)CC(NCC(=O)N1CCC[C@@H]1B(O)O)(C2)C3
InChIKey: NMGHEGWLIMQXHB-ZBKGVPMPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human DPP4 using Gly-Pro-AMC in fluorometric assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 348.3
Compound (SMILES): COc1cc(ON2CCC(C)CC2)c2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncnc2c1
InChIKey: DXHVWHPBMGIYNQ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory concentration against erbB2 kinase phosphorylation using synthetic peptide as a substrate
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 506.01, ALogP 6.04, HBA 8, HBD 1, PSA 81.63, QED 0.31
Compound (SMILES): CN(CC(=O)N1CCC[C@@H]1B(O)O)C1C2CC3CC(C2)CC1C3
InChIKey: WFRBIIPVLRHKHI-UWRLEFKFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human DPP4 using Gly-Pro-AMC in fluorometric assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 320.24
Compound (SMILES): O=C(CNC1CCCCCC1)N1CCC[C@H]1B(O)O
InChIKey: DGGYQQCWHVPZRV-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human DPP4 using Gly-Pro-AMC in fluorometric assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 268.17
Compound (SMILES): NCCCC[C@H](COC(N)=O)NC(=O)CN(CCCCN)C(=O)OC[C@@H](N)CCCN=C(N)N
InChIKey: OJXGMLMPEHSZDQ-JKSUJKDBSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: In vitro binding affinity towards Tat/TAR to determine interaction between TAR RNA and Tat peptide at room temperature using fluorescence spectrophotometer
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 489.62, ALogP -1.75, HBA 9, HBD 7, PSA 253.42, QED 0.06
Compound (SMILES): CN1CCC(Oc2cccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)CC1
InChIKey: VQXONFAAUSCWAP-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory concentration against erbB2 kinase phosphorylation using synthetic peptide as a substrate
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 492.98, ALogP 6.22, HBA 6, HBD 1, PSA 59.51, QED 0.33
Compound (SMILES): COc1ccc(Nc2ncnc3cccc(OC4CCN(C)CC4)c23)cc1Cl
InChIKey: WWZJQIRRGMAENV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory concentration against erbB2 kinase phosphorylation using synthetic peptide as a substrate
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 398.89, ALogP 4.51, HBA 6, HBD 1, PSA 59.51, QED 0.68
Compound (SMILES): N=c1c(O)c(O)/c1=N/CCC[C@H](N)COC(=O)N(CCCCN)CC(=O)N[C@H](CCCCN)COC(N)=O
InChIKey: DXBFJDVWQMVXGW-RGPWNJDCSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: In vitro binding affinity towards Tat/TAR to determine interaction between TAR RNA and Tat peptide at room temperature using fluorescence spectrophotometer
Measurement: Kd = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 542.64, ALogP -1.65, HBA 12, HBD 8, PSA 265.69, QED 0.09
Compound (SMILES): Clc1cc(Nc2ncnc3cccc(OC4CCOCC4)c23)ccc1OCc1ccccn1
InChIKey: NGKDXIDMJWVNHU-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory concentration against erbB2 kinase phosphorylation using synthetic peptide as a substrate
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 462.94, ALogP 5.56, HBA 7, HBD 1, PSA 78.39, QED 0.38
Compound (SMILES): CN1CCC(Oc2cccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1
InChIKey: MKNGJNHUZSCTJU-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory concentration against erbB2 kinase phosphorylation using synthetic peptide as a substrate
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 475.98, ALogP 5.47, HBA 7, HBD 1, PSA 72.4, QED 0.38
Compound (SMILES): CN1CCC(Oc2cccc3ncnc(Nc4ccc(OCc5cnccn5)c(Cl)c4)c23)CC1
InChIKey: HHHOBSDBLSOFLQ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory concentration against erbB2 kinase phosphorylation using synthetic peptide as a substrate
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 476.97, ALogP 4.87, HBA 8, HBD 1, PSA 85.29, QED 0.4
Compound (SMILES): CN1CCC(Oc2cccc3ncnc(Nc4ccc(OCc5cscn5)c(Cl)c4)c23)CC1
InChIKey: HBTRDSONVLGOKS-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory concentration against erbB2 kinase phosphorylation using synthetic peptide as a substrate
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 482.01, ALogP 5.54, HBA 8, HBD 1, PSA 72.4, QED 0.37
Compound (SMILES): CN1CCC(Oc2cccc3ncnc(Nc4ccc(OCc5ccccn5)cc4)c23)CC1
InChIKey: BUMADWVVVPZKNG-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory concentration against erbB2 kinase phosphorylation using synthetic peptide as a substrate
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 441.54, ALogP 4.82, HBA 7, HBD 1, PSA 72.4, QED 0.44
Compound (SMILES): COc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12
InChIKey: URQBZIUFPRGLCE-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory concentration against erbB2 kinase phosphorylation using synthetic peptide as a substrate
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 392.85, ALogP 5.01, HBA 6, HBD 1, PSA 69.16, QED 0.5
Compound (SMILES): CCCC[C@@H](NC(=O)[C@H](C)N)B(O)O
InChIKey: MQFXWSJWILEPHS-NKWVEPMBSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human dipeptidylpeptidase 7
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 202.06
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)CC)B(O)O
InChIKey: INMYVQXGWVHEKG-JGVFFNPUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human dipeptidylpeptidase 7
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 216.09
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)CCC)B(O)O
InChIKey: XXFWXPTVDDISDU-DTWKUNHWSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human dipeptidylpeptidase 7
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 230.12
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](C(=O)NC2CC2)[C@]2(C)CC[C@@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: HUQGTFWUSCBZGA-UGDITCFWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for 1 uM [3H]diprenorphine against human Opioid receptor kappa expressed in chinese hamster ovary cells (CHO cells)
Measurement: Ki = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 457.52, ALogP 3.11, HBA 7, HBD 1, PSA 111.91, QED 0.69
Compound (SMILES): COc1ccc(NCc2ccccn2)c(C(=O)NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIKey: LZUCGDNCEWQATQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity towards melanin-concentrating hormone receptor 1 in IMR32 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 474.56, ALogP 3.83, HBA 7, HBD 2, PSA 84.95, QED 0.51
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](C(=O)NN2CCOCC2)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: QFOATFDADKSIJB-VHPHCEBOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for 1 uM [3H]diprenorphine against human Opioid receptor kappa expressed in chinese hamster ovary cells (CHO cells)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 502.56, ALogP 2.19, HBA 9, HBD 1, PSA 124.38, QED 0.62
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccn1
InChIKey: MJIKVOBLHMOFQR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity towards melanin-concentrating hormone receptor 1 in IMR32 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 492.96, ALogP 4.11, HBA 6, HBD 2, PSA 92.79, QED 0.54
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(Cl)ccc1NCc1nccs1
InChIKey: FDKOBCYTMUKPAV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity towards melanin-concentrating hormone receptor 1 in IMR32 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 485.01, ALogP 4.53, HBA 7, HBD 2, PSA 75.72, QED 0.51
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1ccccc1)n2Cc1ccccc1F
InChIKey: FLDBYCWLLZBWSE-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory concentration against endothelin converting enzyme 1 using bradykinin-derived substrate
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 457.55, ALogP 6.46, HBA 3, HBD 2, PSA 63.13, QED 0.35
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1ccccc1)n2CC1CCCCC1
InChIKey: IDVHPSBHJXIQLO-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory concentration against endothelin converting enzyme 1 using bradykinin-derived substrate
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 445.61, ALogP 6.85, HBA 3, HBD 2, PSA 63.13, QED 0.44
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](C(=O)NN2CCC(C)CC2)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: PJQKSHMEHALEHD-NAVRMEBKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for 1 uM [3H]diprenorphine against human Opioid receptor kappa expressed in chinese hamster ovary cells (CHO cells)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 514.62, ALogP 3.59, HBA 8, HBD 1, PSA 115.15, QED 0.61
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](C(=O)NC(C)C(=O)OCc2ccccc2)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: QNYBKVAJTNWABH-NSKJFOJFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for 1 uM [3H]diprenorphine against human Opioid receptor kappa expressed in chinese hamster ovary cells (CHO cells)
Measurement: Ki = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 579.65, ALogP 4.08, HBA 9, HBD 1, PSA 138.21, QED 0.38
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](C(=O)NC(C)C(=O)OCc2ccccc2)[C@]2(C)CC[C@@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: QNYBKVAJTNWABH-LGBSTEDWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for 1 uM [3H]diprenorphine against human Opioid receptor kappa expressed in chinese hamster ovary cells (CHO cells)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 579.65, ALogP 4.08, HBA 9, HBD 1, PSA 138.21, QED 0.38
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](C(=O)NCC(=O)OCc2ccccc2)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: ATXLOEQZBIIDMW-LUNBTWSBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for 1 uM [3H]diprenorphine against human Opioid receptor kappa expressed in chinese hamster ovary cells (CHO cells)
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 565.62, ALogP 3.69, HBA 9, HBD 1, PSA 138.21, QED 0.39
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](C(=O)NCC(=O)OCc2ccccc2)[C@]2(C)CC[C@@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: ATXLOEQZBIIDMW-AXBVCAASSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for 1 uM [3H]diprenorphine against human Opioid receptor kappa expressed in chinese hamster ovary cells (CHO cells)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 565.62, ALogP 3.69, HBA 9, HBD 1, PSA 138.21, QED 0.39
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](C(=O)NC(CO)C(=O)OCc2ccccc2)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: SJOYYCQMZYRYCS-IYSZHDMTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for 1 uM [3H]diprenorphine against human Opioid receptor kappa expressed in chinese hamster ovary cells (CHO cells)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 595.65, ALogP 3.05, HBA 10, HBD 2, PSA 158.44, QED 0.34
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](C(=O)N2CCCC2C(=O)OCc2ccccc2)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: CRFSVMJCFVSIED-WTTFTKPOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for 1 uM [3H]diprenorphine against human Opioid receptor kappa expressed in chinese hamster ovary cells (CHO cells)
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 605.68, ALogP 4.56, HBA 9, HBD 0, PSA 129.42, QED 0.34
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](C(=O)N2CCCC2C(=O)OCc2ccccc2)[C@]2(C)CC[C@@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: CRFSVMJCFVSIED-RNSFHZBFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for 1 uM [3H]diprenorphine against human Opioid receptor kappa expressed in chinese hamster ovary cells (CHO cells)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 605.68, ALogP 4.56, HBA 9, HBD 0, PSA 129.42, QED 0.34
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](C(=O)NC(Cc2c[nH]cn2)C(=O)OCc2ccccc2)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: BHUGIDDSHPXNIZ-NZYPNPRSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for 1 uM [3H]diprenorphine against human Opioid receptor kappa expressed in chinese hamster ovary cells (CHO cells)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 645.71, ALogP 4.02, HBA 10, HBD 2, PSA 166.89, QED 0.26
Compound (SMILES): O=C(NC1CCN(Cc2ccc3ccccc3c2)CC1)c1cc(Cl)ccc1NCc1nccs1
InChIKey: QXOVDVVHABLTCE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity towards melanin-concentrating hormone receptor 1 in IMR32 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 491.06, ALogP 5.96, HBA 5, HBD 2, PSA 57.26, QED 0.34
Compound (SMILES): O=C(NC1CCN(Cc2ccc3ncccc3c2)CC1)c1cc(Cl)ccc1NCc1nccs1
InChIKey: HCDOUMOHZABKDC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity towards melanin-concentrating hormone receptor 1 in IMR32 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 492.05, ALogP 5.35, HBA 6, HBD 2, PSA 70.15, QED 0.36
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1ccccc1)n2-c1ccccc1
InChIKey: QWXROKHIIPINNR-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory concentration against endothelin converting enzyme 1 using bradykinin-derived substrate
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 425.53, ALogP 6.26, HBA 3, HBD 2, PSA 63.13, QED 0.4
Compound (SMILES): Cc1nc(Cn2c(C(=O)Nc3ccccc3)cc3cc(NC(=O)CC(C)(C)C)ccc32)cs1
InChIKey: VOIZJILNIZOHNX-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory concentration against endothelin converting enzyme 1 using bradykinin-derived substrate
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 460.6, ALogP 6.08, HBA 5, HBD 2, PSA 76.02, QED 0.37
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cccc(Cl)c1
InChIKey: YMVJGSUQEASWAC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity towards melanin-concentrating hormone receptor 1 in IMR32 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 372.85, ALogP 3.46, HBA 4, HBD 1, PSA 50.8, QED 0.89
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(Cl)ccc1O
InChIKey: BSMAWMTURJNFBT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity towards melanin-concentrating hormone receptor 1 in IMR32 cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 388.85, ALogP 3.17, HBA 5, HBD 2, PSA 71.03, QED 0.84
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(Cl)cnc1Cl
InChIKey: RHECTQPLXWOTCO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity towards melanin-concentrating hormone receptor 1 in IMR32 cells
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 408.29, ALogP 3.51, HBA 5, HBD 1, PSA 63.69, QED 0.79
Compound (SMILES): CC(C)Nc1ncc(Cl)cc1C(=O)NC1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: CSOSFDAMUZPPKQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity towards melanin-concentrating hormone receptor 1 in IMR32 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 430.94, ALogP 3.68, HBA 6, HBD 2, PSA 75.72, QED 0.73
Compound (SMILES): Cc1cccc(Cn2c(C(=O)Nc3ccccc3)cc3cc(NC(=O)CC(C)(C)C)ccc32)c1
InChIKey: IVVPYOVUXWFFNX-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory concentration against endothelin converting enzyme 1 using bradykinin-derived substrate
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 453.59, ALogP 6.63, HBA 3, HBD 2, PSA 63.13, QED 0.34
Compound (SMILES): Nc1ccc(Cl)cc1C(=O)NC1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: SYWLZLQWXKYATL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity towards melanin-concentrating hormone receptor 1 in IMR32 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 387.87, ALogP 3.05, HBA 5, HBD 2, PSA 76.82, QED 0.79
Compound (SMILES): CNc1ccc(Cl)cc1C(=O)NC1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: DQTGMTXGNQVAIX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity towards melanin-concentrating hormone receptor 1 in IMR32 cells
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 401.89, ALogP 3.5, HBA 5, HBD 2, PSA 62.83, QED 0.8
Compound (SMILES): CC(C)Nc1ncc(Cl)cc1C(=O)NC1CCN(Cc2ccc3c(c2)CCO3)CC1
InChIKey: TTZCVNUVZDAQGO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity towards melanin-concentrating hormone receptor 1 in IMR32 cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 428.96, ALogP 3.88, HBA 5, HBD 2, PSA 66.49, QED 0.73
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(Cl)cnc1NC1CCC1
InChIKey: PPOFTYLSRJJIIU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity towards melanin-concentrating hormone receptor 1 in IMR32 cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 442.95, ALogP 3.82, HBA 6, HBD 2, PSA 75.72, QED 0.71
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1ccccc1)n2Cc1ccccc1C(F)(F)F
InChIKey: FBXHNBCINHRVEJ-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory concentration against endothelin converting enzyme 1 using bradykinin-derived substrate
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 507.56, ALogP 7.34, HBA 3, HBD 2, PSA 63.13, QED 0.29
Compound (SMILES): CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)NC1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: SQNUDMNRZZBVKO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity towards melanin-concentrating hormone receptor 1 in IMR32 cells
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 465.96, ALogP 2.83, HBA 6, HBD 2, PSA 96.97, QED 0.68
Compound (SMILES): COc1ccc(NS(C)(=O)=O)c(C(=O)NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIKey: QUZHAJBQEBLXAB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity towards melanin-concentrating hormone receptor 1 in IMR32 cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 461.54, ALogP 2.19, HBA 7, HBD 2, PSA 106.2, QED 0.65