lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccccc2O)c2ccc(C)cc2)cc1
InChIKey: BMXMBAWTAZIUJK-PCLIKHOPSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [125I]LVA antagonist from human vasopressin 1a receptor expressed in HEK293-EBNA cells
Measurement: Ki = 3215 nM (pChEMBL 5.489999771118164)
Descriptors: MW 467.55, ALogP 3.44, HBA 6, HBD 2, PSA 108.3, QED 0.37
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccccc2N)c2ccc(C)cc2)cc1
InChIKey: SBZYDBPLQSOQPJ-WGOQTCKBSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [125I]LVA antagonist from human vasopressin 1a receptor expressed in HEK293-EBNA cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 466.56, ALogP 3.32, HBA 6, HBD 2, PSA 114.09, QED 0.29
Compound (SMILES): O=c1cc(N2CCOCC2)oc2cc(OCc3ccc(Br)cc3)ccc12
InChIKey: VJEXJBQVQBXOIO-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 416.27, ALogP 3.97, HBA 5, HBD 0, PSA 51.91, QED 0.64
Compound (SMILES): CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: JPMICTZIAZZHCD-UHNVWZDZSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Binding affinity to human EAAT2 expressed in HEK293 cells in FMP (FLPR) assay
Measurement: Ki = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 175.18, ALogP -0.1, HBA 3, HBD 3, PSA 100.62, QED 0.54
Compound (SMILES): Cc1noc(C23CCC(c4nnc5n4CCCCCC5)(CC2)CC3)n1
InChIKey: KICDTKNTZWAWJS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibitory activity against mouse 11beta-HSD1
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 341.46, ALogP 3.63, HBA 6, HBD 0, PSA 69.63, QED 0.83
Compound (SMILES): C1CCCn2c(nnc2C23CCC(c4nc(CC5CC5)no4)(CC2)CC3)CC1
InChIKey: BXRXOYXFCQSGFT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibitory activity against mouse 11beta-HSD1
Measurement: IC50 < 3.9 nM (pChEMBL 8.409000396728516)
Descriptors: MW 381.52, ALogP 4.27, HBA 6, HBD 0, PSA 69.63, QED 0.79
Compound (SMILES): COc1cccc(OC)c1OCCNCCOc1ccccc1OCc1ccc(C)cc1
InChIKey: HSFCJJXHMJXZAX-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from cloned human ADRA1B expressed in CHO cells
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 437.54, ALogP 4.64, HBA 6, HBD 1, PSA 58.18, QED 0.39
Compound (SMILES): COc1cccc(OC)c1OCCNCCOc1ccccc1OCc1ccccc1[N+](=O)[O-]
InChIKey: XJDCBRPORGPJTQ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from cloned human ADRA1B expressed in CHO cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 468.51, ALogP 4.24, HBA 8, HBD 1, PSA 101.32, QED 0.21
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccccc2NC(C)=O)c2ccc(C)cc2)cc1
InChIKey: FVIYLUNZAQJQQY-WPWMEQJKSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [125I]LVA antagonist from human vasopressin 1a receptor expressed in HEK293-EBNA cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 508.6, ALogP 3.7, HBA 6, HBD 2, PSA 117.17, QED 0.32
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)/N=N/c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)c2ccccc2)cc1
InChIKey: REDMLZJTYWNRQH-CYYJNZCTSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [125I]LVA antagonist from human vasopressin 1a receptor expressed in HEK293-EBNA cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 523.53, ALogP 4.69, HBA 8, HBD 2, PSA 167.56, QED 0.18
Compound (SMILES): CCNC(=O)C(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)CCCCC1CCSS1)C(C)C
InChIKey: QQCUMMUDLPJSFO-BXBRYHBFSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibitory activity against porcine calpain I using Suc-Leu-Tyr-AMC fluorogenic substrate
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 586.62, ALogP 4.04, HBA 6, HBD 3, PSA 104.37, QED 0.17
Compound (SMILES): COc1ccc(-c2noc(C34CCC(c5nnc(-c6ccccc6C(F)(F)F)n5C)(CC3)CC4)n2)cn1
InChIKey: PTFSKFDIHUCRKB-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibitory activity against mouse 11beta-HSD1
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 510.52, ALogP 5.5, HBA 8, HBD 0, PSA 91.75, QED 0.35
Compound (SMILES): CCOc1ccc(N(CC(=O)Nc2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)cc1
InChIKey: PHXLJXNTXCAAJH-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [125I]LVA antagonist from human vasopressin 1a receptor expressed in HEK293-EBNA cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 458.97, ALogP 4.88, HBA 4, HBD 1, PSA 75.71, QED 0.52
Compound (SMILES): O=C(Cc1ccccc1)NCC1(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)[C@@H]3Cc4ccccc4CN3)CC2)CCCCC1
InChIKey: XHBDVORBTHPQNX-SZAHLOSFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: cAMP stimulation in HEK293 cells transfected with human MC4R
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 656.27, ALogP 4.29, HBA 5, HBD 3, PSA 93.78, QED 0.3
Compound (SMILES): NC(C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(C2(CNC(=O)Cc3ccccc3)CCCCC2)CC1)c1ccccc1
InChIKey: XTBTZLRQUXZXSB-GWLFDFPQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: cAMP stimulation in HEK293 cells transfected with human MC4R
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 630.23, ALogP 4.27, HBA 5, HBD 3, PSA 107.77, QED 0.29
Compound (SMILES): O=C(Cc1ccccc1)NCC1(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)C3NCc4ccccc43)CC2)CCCCC1
InChIKey: USWMCOATFZQQQF-GAWVXTGCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: cAMP stimulation in HEK293 cells transfected with human MC4R
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 642.24, ALogP 4.42, HBA 5, HBD 3, PSA 93.78, QED 0.3
Compound (SMILES): CCOc1cc(O[C@H]2CCOC2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: ZKEPSHHZWYCVRH-UCFFOFKASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 399.45, ALogP 2.77, HBA 6, HBD 4, PSA 126.89, QED 0.38
Compound (SMILES): C#Cc1cc(O[C@H]2CCOC2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: VMITUNZSHSJLHI-KKFHFHRHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 379.42, ALogP 2.36, HBA 5, HBD 4, PSA 117.66, QED 0.33
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3nc(-c4ccc(S(=O)(=O)C(F)(F)F)cc4)no3)(CC1)CC2
InChIKey: QHBVCVGEFUKEQX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibitory activity against mouse 11beta-HSD1
Measurement: IC50 < 0.98 nM (pChEMBL 9.008999824523926)
Descriptors: MW 611.57, ALogP 6.39, HBA 8, HBD 0, PSA 103.77, QED 0.24
Compound (SMILES): O=C(Cc1ccccc1)NCC1(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)C3Cc4ccccc4N3)CC2)CCCCC1
InChIKey: MKJINNZJGZZYPA-ZHZZGXISSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: cAMP stimulation in HEK293 cells transfected with human MC4R
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 642.24, ALogP 4.61, HBA 5, HBD 3, PSA 93.78, QED 0.3
Compound (SMILES): NC(CC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(C2(CNC(=O)Cc3ccccc3)CCCCC2)CC1)c1ccccc1
InChIKey: BQQDZPHKRDTWLB-ZHZZGXISSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: cAMP stimulation in HEK293 cells transfected with human MC4R
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 644.26, ALogP 4.66, HBA 5, HBD 3, PSA 107.77, QED 0.27
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3nc(-c4ccc(C(O)C(F)(F)F)cc4)no3)(CC1)CC2
InChIKey: RCFQRGFRKCOBQX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibitory activity against mouse 11beta-HSD1
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 577.53, ALogP 6.69, HBA 7, HBD 1, PSA 89.86, QED 0.27
Compound (SMILES): NC(Cc1ccccc1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(C2(CNC(=O)Cc3ccccc3)CCCCC2)CC1
InChIKey: NKTQNWJIUFSESY-ZHZZGXISSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: cAMP stimulation in HEK293 cells transfected with human MC4R
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 644.26, ALogP 4.14, HBA 5, HBD 3, PSA 107.77, QED 0.28
Compound (SMILES): CCOc1cc(O[C@@H]2CCOC2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: ZKEPSHHZWYCVRH-VTBWFHPJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 399.45, ALogP 2.77, HBA 6, HBD 4, PSA 126.89, QED 0.38
Compound (SMILES): C#Cc1cc(O[C@@H]2CCOC2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: VMITUNZSHSJLHI-DUSLRRAJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 379.42, ALogP 2.36, HBA 5, HBD 4, PSA 117.66, QED 0.33
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3nc(-c4cccc(S(C)(=O)=O)c4)no3)(CC1)CC2
InChIKey: LVGGHZBYHPBAEU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibitory activity against mouse 11beta-HSD1
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 557.6, ALogP 5.5, HBA 8, HBD 0, PSA 103.77, QED 0.32
Compound (SMILES): C=Cc1cc(OC2CCOCC2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: HHOFEOWBKYQOPC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 395.46, ALogP 3.41, HBA 5, HBD 4, PSA 117.66, QED 0.4
Compound (SMILES): C#Cc1cc(OC2CCOCC2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: ZWQVDURIYFGIDM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 393.44, ALogP 2.75, HBA 5, HBD 4, PSA 117.66, QED 0.33
Compound (SMILES): NC1(C(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCN(C3(CNC(=O)Cc4ccccc4)CCCCC3)CC2)CCc2ccccc21
InChIKey: HNLIDHYYCOYCNX-OVFDOZPJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: cAMP stimulation in HEK293 cells transfected with human MC4R
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 656.27, ALogP 4.37, HBA 5, HBD 3, PSA 107.77, QED 0.3
Compound (SMILES): O=C(Cc1ccccc1)NCC1(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)[C@H]3Cc4ccccc4CN3)CC2)CCCCC1
InChIKey: XHBDVORBTHPQNX-KKLWWLSJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: cAMP stimulation in HEK293 cells transfected with human MC4R
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 656.27, ALogP 4.29, HBA 5, HBD 3, PSA 93.78, QED 0.3
Compound (SMILES): CCNC(=O)C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](NC(=O)CCCCC1CCSS1)C(C)C
InChIKey: SOWZRTJTHSBXOL-BXBRYHBFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against cathepsin B
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 542.17, ALogP 3.93, HBA 6, HBD 3, PSA 104.37, QED 0.19
Compound (SMILES): NC(Cc1ccncc1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(C2(CNC(=O)Cc3ccccc3)CCCCC2)CC1
InChIKey: OWPZMDOJHYYKAP-IADGFXSZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: cAMP stimulation in HEK293 cells transfected with human MC4R
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 645.25, ALogP 3.54, HBA 6, HBD 3, PSA 120.66, QED 0.28
Compound (SMILES): NC1(C(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCN(C3(CNC(=O)Cc4ccccc4)CCCCC3)CC2)Cc2ccccc2C1
InChIKey: CKBGKCJLQOKMJF-MGBGTMOVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: cAMP stimulation in HEK293 cells transfected with human MC4R
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 656.27, ALogP 4.07, HBA 5, HBD 3, PSA 107.77, QED 0.31
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3nnc(-c4ccc(F)cc4)o3)(CC1)CC2
InChIKey: PTJXZMSOKKVZPR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibitory activity against mouse 11beta-HSD1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 497.5, ALogP 6.23, HBA 6, HBD 0, PSA 69.63, QED 0.31
Compound (SMILES): Cc1ccc(N(CC(=O)/N=N/c2c(O)[nH]c3ccccc23)S(=O)(=O)c2ccc3ccccc3c2)cc1
InChIKey: FUILVOSYSLIWPS-QVIHXGFCSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [125I]LVA antagonist from human vasopressin 1a receptor expressed in HEK293-EBNA cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 498.56, ALogP 5.84, HBA 5, HBD 2, PSA 115.19, QED 0.29
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3noc(-c4ccc(F)cc4)n3)(CC1)CC2
InChIKey: AFADWEMXXIYGCL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibitory activity against mouse 11beta-HSD1
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 497.5, ALogP 6.23, HBA 6, HBD 0, PSA 69.63, QED 0.31
Compound (SMILES): CCOc1cc(OCC)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: UXQFXLBBPPHNHB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 357.41, ALogP 3.01, HBA 5, HBD 4, PSA 117.66, QED 0.4
Compound (SMILES): CCOc1cc(OC2CCOCC2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: CVVVPWCOCJSPHV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki > 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 413.47, ALogP 3.16, HBA 6, HBD 4, PSA 126.89, QED 0.37
Compound (SMILES): C/C(=N\NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)c1ccccc1O
InChIKey: VTULAPVFFRPIMN-LFVJCYFKSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [125I]LVA antagonist from human vasopressin 1a receptor expressed in HEK293-EBNA cells
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 457.94, ALogP 3.78, HBA 5, HBD 2, PSA 99.07, QED 0.42
Compound (SMILES): Cc1ccc(N(CC(=O)/N=N/c2c(O)[nH]c3ccccc23)S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: DRLZUALDUDJWNO-QNEJGDQOSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [125I]LVA antagonist from human vasopressin 1a receptor expressed in HEK293-EBNA cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 524.6, ALogP 6.35, HBA 5, HBD 2, PSA 115.19, QED 0.24
Compound (SMILES): CCOc1cc(O[C@H]2CC[C@H](O)CC2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: DEGRHQBKZOASMX-MKAMJTKASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 427.5, ALogP 3.29, HBA 6, HBD 5, PSA 137.89, QED 0.31
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N(CC(=O)/N=N/c3c(O)[nH]c4ccccc34)c3ccc(C)cc3)cc2)cc1
InChIKey: SKBQLCRGDXNOHJ-ULIFNZDWSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [125I]LVA antagonist from human vasopressin 1a receptor expressed in HEK293-EBNA cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 554.63, ALogP 6.36, HBA 6, HBD 2, PSA 124.42, QED 0.22
Compound (SMILES): CCc1cc(OC2CCOCC2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: MYPLUXKPUNFOLX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 397.48, ALogP 3.33, HBA 5, HBD 4, PSA 117.66, QED 0.4
Compound (SMILES): CCOc1cc(O[C@H]2CCOC2)cc([C@@H](Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: ZKEPSHHZWYCVRH-QFBILLFUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 399.45, ALogP 2.77, HBA 6, HBD 4, PSA 126.89, QED 0.38
Compound (SMILES): Cc1ccc(N(CC(=O)Nc2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)cc1
InChIKey: LSMUFSNEUYKRBE-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [125I]LVA antagonist from human vasopressin 1a receptor expressed in HEK293-EBNA cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 428.94, ALogP 4.79, HBA 3, HBD 1, PSA 66.48, QED 0.61
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1
InChIKey: ZPBHROOKPNFDBT-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [125I]LVA antagonist from human vasopressin 1a receptor expressed in HEK293-EBNA cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 449.36, ALogP 5.14, HBA 3, HBD 1, PSA 66.48, QED 0.57
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3nc(-c4ccc(F)cc4)c[nH]3)(CC1)CC2
InChIKey: ZWCYKQLOZLDUAA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibitory activity against mouse 11beta-HSD1
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 495.52, ALogP 6.57, HBA 4, HBD 1, PSA 59.39, QED 0.33
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3n[nH]c(-c4ccc(F)cc4)n3)(CC1)CC2
InChIKey: NCMPXTUCZCWRLX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibitory activity against mouse 11beta-HSD1
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 496.51, ALogP 5.97, HBA 5, HBD 1, PSA 72.28, QED 0.35
Compound (SMILES): CCOc1cc(OC2CCN(S(C)(=O)=O)CC2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: MYXDQJCUFNEXCT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 490.58, ALogP 2.41, HBA 7, HBD 4, PSA 155.04, QED 0.29
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3nc(-c4ccc(=O)n(C)c4)no3)(CC1)CC2
InChIKey: DWGDPMJWUWVHLQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibitory activity against mouse 11beta-HSD1
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 510.52, ALogP 4.79, HBA 8, HBD 0, PSA 91.63, QED 0.39
Compound (SMILES): CCOc1cc(OC2CCN(C)CC2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: OVMVSMLTWVJHCN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 426.52, ALogP 3.08, HBA 6, HBD 4, PSA 120.9, QED 0.36
Compound (SMILES): N[C@@H](C[C@H](O)C(=O)O)C(=O)O
InChIKey: HBDWQSHEVMSFGY-HRFVKAFMSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70579
Assay: Agonist activity in rat at mGlu8a receptor expressed in HEK293 cells
Measurement: EC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 163.13, ALogP -1.77, HBA 4, HBD 4, PSA 120.85, QED 0.39
Compound (SMILES): N[C@@H](Cn1cc(I)c(=O)n(CCC(=O)O)c1=O)C(=O)O
InChIKey: OWMYNVCVHYQNTO-LURJTMIESA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]kainate from rat GLUK6 receptor expressed in HEK293 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 397.12, ALogP -1.5, HBA 7, HBD 3, PSA 144.62, QED 0.5
Compound (SMILES): N#Cc1cccc(-c2ccc(CN(CCN3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)cc2)c1
InChIKey: SUOHNQVVMPDEJB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Antagonist activity against human MCH2 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 476.98, ALogP 6.15, HBA 3, HBD 1, PSA 59.37, QED 0.44
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)N2Cc3ccccc3CC2CC(N)=O)c2ccc(C)cc2)cc1
InChIKey: JUJUCUQAMNQELN-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [125I]LVA antagonist from human vasopressin 1a receptor expressed in HEK293-EBNA cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 521.64, ALogP 3.42, HBA 5, HBD 1, PSA 110.01, QED 0.46
Compound (SMILES): N#Cc1cccc(-c2ccc(CCN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)CN3CCCC3)cc2)c1
InChIKey: UJDYILMGWZMRPM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Antagonist activity against human MCH2 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 535.48, ALogP 5.64, HBA 4, HBD 1, PSA 76.44, QED 0.39
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)N2Cc3ccccc3CC2CC(N)=O)c2ccc(OC)cc2)cc1
InChIKey: SQHGHHGHNNGODU-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [125I]LVA antagonist from human vasopressin 1a receptor expressed in HEK293-EBNA cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 537.64, ALogP 3.12, HBA 6, HBD 1, PSA 119.24, QED 0.42
Compound (SMILES): N#Cc1cccc(-c2ccc(CCN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)CN3CC[C@@H](O)C3)cc2)c1
InChIKey: BFVBGCXATBAVRX-HHHXNRCGSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Antagonist activity against human MCH2 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 551.47, ALogP 4.61, HBA 5, HBD 2, PSA 96.67, QED 0.41
Compound (SMILES): COc1ccc2[nH]nc(NC3CCN(Cc4ccc5c(c4)OCO5)CC3)c2c1
InChIKey: DMPZBWPVTPYXNU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-mediated calcium release by FLIPR using human MCHr1 from neuronal IMR32 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 380.45, ALogP 3.38, HBA 6, HBD 2, PSA 71.64, QED 0.71
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)N2Cc3ccccc3CC2C(N)=O)c2ccc(OC)cc2)cc1
InChIKey: KBCWEFINRBPCKH-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [125I]LVA antagonist from human vasopressin 1a receptor expressed in HEK293-EBNA cells
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 523.61, ALogP 2.73, HBA 6, HBD 1, PSA 119.24, QED 0.46
Compound (SMILES): N#Cc1cccc(-c2ccc(CN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)CCN3CCCC3)cc2)c1
InChIKey: HKUXJPOEEIRZOB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Antagonist activity against human MCH2 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 535.48, ALogP 5.99, HBA 4, HBD 1, PSA 76.44, QED 0.37
Compound (SMILES): COc1ccc2[nH]nc(NC3CCN(Cc4ccc5c[nH]nc5c4)CC3)c2c1
InChIKey: VJDWPYRCMZHFTB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-mediated calcium release by FLIPR using human MCHr1 from neuronal IMR32 cells
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 376.46, ALogP 3.52, HBA 5, HBD 3, PSA 81.86, QED 0.5
Compound (SMILES): COc1cccc2[nH]nc(NC3CCN(Cc4ccc5c(c4)OCO5)CC3)c12
InChIKey: MFJNTQDZTLIDSP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-mediated calcium release by FLIPR using human MCHr1 from neuronal IMR32 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.45, ALogP 3.38, HBA 6, HBD 2, PSA 71.64, QED 0.71
Compound (SMILES): COc1ccc(CN2CCC(Nc3[nH]nc4ccc(Cl)cc34)CC2)c(F)c1
InChIKey: PXIJXXJEUFOZGZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-mediated calcium release by FLIPR using human MCHr1 from neuronal IMR32 cells
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 388.87, ALogP 4.44, HBA 4, HBD 2, PSA 53.18, QED 0.68
Compound (SMILES): N#Cc1cccc(-c2ccc(CCN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)CCN3CC[C@H](O)C3)cc2)c1
InChIKey: BUGRTZMNHWAJRY-NDEPHWFRSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Antagonist activity against human MCH2 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 565.5, ALogP 5, HBA 5, HBD 2, PSA 96.67, QED 0.36
Compound (SMILES): O=C(N[C@H]1CCN(Cc2ccccc2F)C1)c1ccc(-c2cccs2)cc1
InChIKey: YJJVJEUUTBGCGP-IBGZPJMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2(short) receptor in rat pituitary GH4C1 cells
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 380.49, ALogP 4.56, HBA 3, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): O=C(N[C@H]1CCN(Cc2ccc(F)cc2)C1)c1ccc(-c2cccs2)cc1
InChIKey: MPSHNCDBMKEJJX-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from cloned human 5HT2A receptor in HEK298 cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 380.49, ALogP 4.56, HBA 3, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): COc1ccc2c(c1)c(NC1CCN(Cc3ccc4c(c3)OCO4)CC1)nn2C
InChIKey: PBLLPQUAEHLXKX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-mediated calcium release by FLIPR using human MCHr1 from neuronal IMR32 cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 394.48, ALogP 3.39, HBA 7, HBD 1, PSA 60.78, QED 0.72
Compound (SMILES): N#Cc1cccc(-c2ccc(CN(CCN3CCCC3)C(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc2)c1
InChIKey: YLABSTQCPHFZDF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Antagonist activity against human MCH2 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 510.54, ALogP 6.51, HBA 3, HBD 1, PSA 59.37, QED 0.37
Compound (SMILES): N#Cc1cccc(-c2ccc(CN(CCCN3CCCC3)C(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1
InChIKey: ZJYGHDDCTKBVPT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Antagonist activity against human MCH2 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 507.47, ALogP 7.05, HBA 3, HBD 1, PSA 59.37, QED 0.36
Compound (SMILES): Cc1ccc(/C(=C/c2cccc(-c3cc(C(C)C)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)nc1
InChIKey: IJGHHSIAVWWRGI-UXHLAJHPSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibitory activity against PDE4B
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 518.68, ALogP 7.72, HBA 4, HBD 0, PSA 59.92, QED 0.22
Compound (SMILES): N#Cc1cccc(-c2ccc(CN(CCCN3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)cc2)c1
InChIKey: BPFHLARZSZGTAE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Antagonist activity against human MCH2 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 491.01, ALogP 6.54, HBA 3, HBD 1, PSA 59.37, QED 0.39
Compound (SMILES): N#Cc1cccc(-c2ccc(CCN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)CN3CC[C@H](O)C3)cc2)c1
InChIKey: BFVBGCXATBAVRX-MHZLTWQESA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Antagonist activity against human MCH2 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 551.47, ALogP 4.61, HBA 5, HBD 2, PSA 96.67, QED 0.41
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)N2Cc3ccccc3C2C(N)=O)c2ccc(OC)cc2)cc1
InChIKey: JLUOCMJZZOWQOH-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [125I]LVA antagonist from human vasopressin 1a receptor expressed in HEK293-EBNA cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 509.58, ALogP 2.86, HBA 6, HBD 1, PSA 119.24, QED 0.47
Compound (SMILES): Cn1c(-c2ccccc2S(C)(=O)=O)nnc1C12CCC(c3nc(-c4ccc(F)cc4)no3)(CC1)CC2
InChIKey: ZNRACRATXZLZGL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibitory activity against mouse 11beta-HSD1
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 507.59, ALogP 4.62, HBA 8, HBD 0, PSA 103.77, QED 0.39
Compound (SMILES): NC1(C(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCN(C3(CNC(=O)Cc4ccccc4)CCCCC3)CC2)CCc2ccccc2C1
InChIKey: FMKLXIOJLHFAAK-PQVOGGOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: cAMP stimulation in HEK293 cells transfected with human MC4R
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 670.3, ALogP 4.46, HBA 5, HBD 3, PSA 107.77, QED 0.3
Compound (SMILES): O=C(Cc1ccccc1)NCC1(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)CC3Cc4ccccc4CN3)CC2)CCCCC1
InChIKey: XSIHRKSWHLAHSS-ICBMVRCQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: cAMP stimulation in HEK293 cells transfected with human MC4R
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 670.3, ALogP 4.68, HBA 5, HBD 3, PSA 93.78, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)/N=N/c2c(O)[nH]c3ccccc23)c2ccc(Cl)cc2)cc1OC
InChIKey: QSNXITWGYAHDLF-BYYHNAKLSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [125I]LVA antagonist from human vasopressin 1a receptor expressed in HEK293-EBNA cells
Measurement: Ki = 596 nM (pChEMBL 6.21999979019165)
Descriptors: MW 528.97, ALogP 5.05, HBA 7, HBD 2, PSA 133.65, QED 0.31
Compound (SMILES): CC(C)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: SBLWSMSFRMKPMN-SFYZADRCSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Binding affinity to human EAAT2 expressed in HEK293 cells in FMP (FLPR) assay
Measurement: Ki = 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 217.26, ALogP 0.93, HBA 3, HBD 3, PSA 100.62, QED 0.59
Compound (SMILES): N[C@@H](C[C@@H](Cc1ccccc1)C(=O)O)C(=O)O
InChIKey: ATCFYQUZTYQTJN-ZJUUUORDSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Binding affinity to human EAAT2 expressed in HEK293 cells in FMP (FLPR) assay
Measurement: Ki = 32359.37 nM (pChEMBL 4.489999771118164)
Descriptors: MW 237.25, ALogP 0.73, HBA 3, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): COc1cccc(CN2CCC(Nc3[nH]nc4ccc(Cl)cc34)CC2)c1
InChIKey: RCYSBANHYUZXBM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-mediated calcium release by FLIPR using human MCHr1 from neuronal IMR32 cells
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 370.88, ALogP 4.3, HBA 4, HBD 2, PSA 53.18, QED 0.7
Compound (SMILES): Cc1ccc(CN2CCC(Nc3[nH]nc4ccc(Cl)cc34)CC2)cc1C
InChIKey: QECDJUCOUBGHIU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-mediated calcium release by FLIPR using human MCHr1 from neuronal IMR32 cells
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 368.91, ALogP 4.91, HBA 3, HBD 2, PSA 43.95, QED 0.69
Compound (SMILES): COC(=O)[C@H]1CN(C)CC[C@H]1c1ccc(Cl)cc1
InChIKey: GDFVYUDIAQQDTA-STQMWFEESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit [3H]5-HT uptake through SERT in rat synaptosomes
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 267.76, ALogP 2.55, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3nc(-c4ccc(S(C)(=O)=O)cc4)no3)(CC1)CC2
InChIKey: AIGDFFXQXGRMSI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibitory activity against mouse 11beta-HSD1
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 557.6, ALogP 5.5, HBA 8, HBD 0, PSA 103.77, QED 0.32
Compound (SMILES): [O-][n+]1cccc(C[C@@H](c2ccc(OC(F)F)c(OC3CC3)c2)c2cnc(C(O)(C(F)(F)F)C(F)(F)F)s2)c1
InChIKey: YDLQPURWTSDWCC-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: In vitro displacement of [35S]-MK- 499 from HEK 293 cells stably transfected with hERG voltage-gated potassium channel subunit Kv11.1
Measurement: Ki = 61400 nM (pChEMBL 4.210000038146973)
Descriptors: MW 570.46, ALogP 5.61, HBA 6, HBD 1, PSA 78.52, QED 0.21
Compound (SMILES): C[C@H](c1ccc(-c2cccc(C#N)c2)cc1)N(CC(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)CCN1CC[C@H](O)C1
InChIKey: MIZWJDQIHFJVAY-NGOKVRLYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Antagonist activity against human MCH2 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 565.5, ALogP 5.52, HBA 5, HBD 2, PSA 96.67, QED 0.36
Compound (SMILES): N#Cc1cccc(-c2ccc(CN(CCCN3CCCC3)C(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc2)c1
InChIKey: ORFTYWWDBBBBRZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Antagonist activity against human MCH2 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 524.56, ALogP 6.9, HBA 3, HBD 1, PSA 59.37, QED 0.33
Compound (SMILES): N#Cc1cccc(-c2ccc(CN(CCN3CCCC3)C(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1
InChIKey: GIOCKCZZIGNDMZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Antagonist activity against human MCH2 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 493.44, ALogP 6.66, HBA 3, HBD 1, PSA 59.37, QED 0.4
Compound (SMILES): NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
InChIKey: LKCWBDHBTVXHDL-RMDFUYIESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 585.61, ALogP -8.42, HBA 17, HBD 13, PSA 331.94, QED 0.11
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(C#N)c2)cc1)N(CC(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)CCN1CC[C@H](O)C1
InChIKey: MIZWJDQIHFJVAY-MMTVBGGISA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Antagonist activity against human MCH2 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 565.5, ALogP 5.52, HBA 5, HBD 2, PSA 96.67, QED 0.36
Compound (SMILES): C/C(=N\NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1O
InChIKey: KDRIBRBDAUHPFM-HAVVHWLPSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [125I]LVA antagonist from human vasopressin 1a receptor expressed in HEK293-EBNA cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 423.49, ALogP 3.13, HBA 5, HBD 2, PSA 99.07, QED 0.45
Compound (SMILES): CCOc1cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)ccc1OCc1ccccc1
InChIKey: MMBMCZFUAWRURS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 419.48, ALogP 4.19, HBA 5, HBD 4, PSA 117.66, QED 0.29
Compound (SMILES): C[C@H](c1ccc(-c2cccc(C#N)c2)cc1)N(CC(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)CCCN1CC[C@H](O)C1
InChIKey: NQXCSAUVOHBELW-PBBNMVCDSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Antagonist activity against human MCH2 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 579.53, ALogP 5.91, HBA 5, HBD 2, PSA 96.67, QED 0.31
Compound (SMILES): O=C(N[C@H]1CCN(Cc2ccc(OC(F)(F)F)cc2)C1)c1cccc(-c2cccs2)c1
InChIKey: JGCWMKASUYCMGE-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from cloned human 5HT2A receptor in HEK298 cells
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 446.49, ALogP 5.32, HBA 4, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): CN(C)CC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(C2(CNC(=O)Cc3ccccc3)CCCCC2)CC1
InChIKey: LRGUNCCBZGCLNE-MUUNZHRXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 582.19, ALogP 3.13, HBA 5, HBD 2, PSA 84.99, QED 0.43
Compound (SMILES): O=C(N[C@H]1CCN(Cc2ccc(Cl)c(Cl)c2)C1)c1ccc(-c2cccs2)cc1
InChIKey: OLTXDAOJPSBTJD-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from cloned human 5HT2A receptor in HEK298 cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 431.39, ALogP 5.73, HBA 3, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): O=C(CCCCC1SCC2NC(=O)NC21)NCCN1CC=C(c2c[nH]c3ccccc23)CC1
InChIKey: MVDIHPTYPOOXGQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibitory activity of compound bound to streptavidin-conjugated quantum dots against human SERT transfected in HEK293 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 467.64, ALogP 3.1, HBA 4, HBD 4, PSA 89.26, QED 0.34
Compound (SMILES): O=C(N[C@H]1CCN(Cc2ccc(F)c(F)c2)C1)c1ccc(-c2cccs2)cc1
InChIKey: VOFRSVXXPJCSAK-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from cloned human 5HT2A receptor in HEK298 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 398.48, ALogP 4.7, HBA 3, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): CCOc1cc(-c2ccccc2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: HCKRPPGEUVWKLE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 389.46, ALogP 4.27, HBA 4, HBD 4, PSA 108.43, QED 0.34
Compound (SMILES): CCOc1cc(-c2cccnc2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: BIORCEZFBREAOO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 390.44, ALogP 3.67, HBA 5, HBD 4, PSA 121.32, QED 0.34
Compound (SMILES): FC(F)(F)c1ccc2[nH]nc(NC3CCN(Cc4ccc5c(c4)OCO5)CC3)c2c1
InChIKey: LUVJNTVKNCGKRN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-mediated calcium release by FLIPR using human MCHr1 from neuronal IMR32 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.42, ALogP 4.39, HBA 5, HBD 2, PSA 62.41, QED 0.66
Compound (SMILES): Clc1ccc2[nH]nc(NC3CCN(Cc4ccc5c(c4)OCO5)CC3)c2c1
InChIKey: QJWWTNKROISUSJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-mediated calcium release by FLIPR using human MCHr1 from neuronal IMR32 cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 384.87, ALogP 4.02, HBA 5, HBD 2, PSA 62.41, QED 0.71
Compound (SMILES): Clc1ccc(CN2CCC(Nc3[nH]nc4ccc(Cl)cc34)CC2)cc1
InChIKey: UVTRCIPKMUBXHV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-mediated calcium release by FLIPR using human MCHr1 from neuronal IMR32 cells
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 375.3, ALogP 4.95, HBA 3, HBD 2, PSA 43.95, QED 0.68
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(C#N)c2)cc1)N(CC(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)CN1CC[C@H](O)C1
InChIKey: KEWLJSVNGHJZNQ-PPHZAIPVSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Antagonist activity against human MCH2 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 551.47, ALogP 5.13, HBA 5, HBD 2, PSA 96.67, QED 0.41
Compound (SMILES): CC(c1cc(-c2cccc(/C=C(\c3ccc(S(C)(=O)=O)cc3)c3ncc(C(C)(C)O)s3)c2)c2ncccc2c1)S(C)(=O)=O
InChIKey: VSUBBIZTQLTMFR-STBIYBPSSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibitory activity against PDE4B
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 632.83, ALogP 6.68, HBA 8, HBD 1, PSA 114.29, QED 0.19
Compound (SMILES): CC(C)(c1ncc(-c2ccc(Cl)cc2)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2cc3cnccc3s2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1
InChIKey: IBJYNRZEQITOHY-VIHJOENHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory activity against CYP3A4
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 841.35, ALogP 5.73, HBA 11, HBD 4, PSA 153.29, QED 0.12
Compound (SMILES): Clc1ccc2c(c1)c(NC1CCN(Cc3ccc4c(c3)OCO4)CC1)nn2-c1ccccc1
InChIKey: HCHNCZIKCRUBNW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-mediated calcium release by FLIPR using human MCHr1 from neuronal IMR32 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.97, ALogP 5.48, HBA 6, HBD 1, PSA 51.55, QED 0.43
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)c(NC1CCN(Cc3ccc4c(c3)OCO4)CC1)nn2Cc1ccccc1
InChIKey: QUYAYKFWXNRNJW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-mediated calcium release by FLIPR using human MCHr1 from neuronal IMR32 cells
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 485.54, ALogP 4.8, HBA 8, HBD 1, PSA 94.69, QED 0.3
Compound (SMILES): COc1cccc(CN2CC[C@H](NC(=O)c3ccc(-c4cccs4)cc3)C2)c1
InChIKey: CIYMLKKXWWZEQT-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from cloned human 5HT2A receptor in HEK298 cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 392.52, ALogP 4.43, HBA 4, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): CC(C)(c1ccc(-c2cccc(C#N)c2)cc1)N(CC(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)CN1CCCC1
InChIKey: AKGIRNJXSHNYDR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Antagonist activity against human MCH2 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 549.5, ALogP 6.33, HBA 4, HBD 1, PSA 76.44, QED 0.36
Compound (SMILES): Cc1noc(/C(=C/c2cccc(-c3cc(C(C)C)cc4cccnc34)c2)c2ccccn2)n1
InChIKey: NRTPACQHCGILGF-MFKUBSTISA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibitory activity against PDE4B
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 432.53, ALogP 6.7, HBA 5, HBD 0, PSA 64.7, QED 0.31
Compound (SMILES): Clc1ccc2c(c1)c(NC1CCN(Cc3ccc4c(c3)OCO4)CC1)nn2Cc1ccccc1
InChIKey: AGQMIBYVMCNPQS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-mediated calcium release by FLIPR using human MCHr1 from neuronal IMR32 cells
Measurement: IC50 = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 474.99, ALogP 5.54, HBA 6, HBD 1, PSA 51.55, QED 0.4
Compound (SMILES): O=C(N[C@H]1CCN(Cc2ccc(Cl)cc2)C1)c1cccc(-c2cccs2)c1
InChIKey: RYARMHWUXSXRLV-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from cloned human 5HT2A receptor in HEK298 cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 396.94, ALogP 5.07, HBA 3, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): CC(C)c1cc(-c2cccc(/C=C(\c3ccc(S(C)(=O)=O)cc3)c3nccs3)c2)c2ncccc2c1
InChIKey: WOQMDRAFIAHCIG-OGLMXYFKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibitory activity against PDE4B
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 510.68, ALogP 7.47, HBA 5, HBD 0, PSA 59.92, QED 0.22
Compound (SMILES): N#Cc1cccc(-c2ccc(CN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)CN3CCCC3)cc2)c1
InChIKey: FQWZEXWDQQKQLD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Antagonist activity against human MCH2 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 521.45, ALogP 5.6, HBA 4, HBD 1, PSA 76.44, QED 0.42
Compound (SMILES): CC(C)NC(=O)/C(=C/c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIKey: MFVDHDWORIHHOB-RDRPBHBLSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibitory activity against PDE4B
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 590.77, ALogP 5.65, HBA 6, HBD 1, PSA 110.27, QED 0.21
Compound (SMILES): Clc1ccc2[nH]nc(NC3CCN(Cc4ccccc4)CC3)c2c1
InChIKey: FJMBKHDFFMUSOL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-mediated calcium release by FLIPR using human MCHr1 from neuronal IMR32 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.86, ALogP 4.29, HBA 3, HBD 2, PSA 43.95, QED 0.74
Compound (SMILES): CC(C)NC(=O)/C(=C/c1cccc(-c2cc(C(C)C)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIKey: JCWCKXNSHPKKEK-STBIYBPSSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibitory activity against PDE4B
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 512.68, ALogP 6.49, HBA 4, HBD 1, PSA 76.13, QED 0.23
Compound (SMILES): Cc1ccc2[nH]nc(NC3CCN(Cc4ccc5c(c4)OCO5)CC3)c2c1
InChIKey: ARUVLMIQWKCJKW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-mediated calcium release by FLIPR using human MCHr1 from neuronal IMR32 cells
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 364.45, ALogP 3.68, HBA 5, HBD 2, PSA 62.41, QED 0.74
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]nc(NC3CCN(Cc4ccc5c(c4)OCO5)CC3)c2c1
InChIKey: UEIUJIYNLKIUSU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-mediated calcium release by FLIPR using human MCHr1 from neuronal IMR32 cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 395.42, ALogP 3.28, HBA 7, HBD 2, PSA 105.55, QED 0.5
Compound (SMILES): CC(C)NC(=O)/C(=C/c1cccc(-c2cc(C(C)(C)C#N)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIKey: DTJGUSJXWUZZHK-STBIYBPSSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibitory activity against PDE4B
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 537.69, ALogP 6.17, HBA 5, HBD 1, PSA 99.92, QED 0.22