lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(C(N)=O)c4)c3C2=O)cc1
InChIKey: PKGPGSWPKRHPKB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor Xa
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 533.55, ALogP 4.92, HBA 5, HBD 1, PSA 84.46, QED 0.38
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4S(C)(=O)=O)cc2)CC3)c(C(N)=O)c1
InChIKey: JXDVPMIGKXIRMQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor Xa
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 584.58, ALogP 4.27, HBA 7, HBD 1, PSA 124.59, QED 0.36
Compound (SMILES): C[C@H](Nc1cc(-c2ccoc2)nc(-n2cnc3ccncc32)n1)c1ccc(F)cc1
InChIKey: CXHJYPWHKZNVBZ-AWEZNQCLSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 400.42, ALogP 4.78, HBA 7, HBD 1, PSA 81.66, QED 0.46
Compound (SMILES): CCC(CC)(NS(=O)(=O)c1c(Cl)ccc(N/C(=N/C#N)Nc2ccccc2Br)c1O)N1CCC(N)CC1
InChIKey: MSJKBTMMJKJYHB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from CXCR2 expressed in CHO cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 612.98, ALogP 4.39, HBA 7, HBD 5, PSA 155.87, QED 0.13
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc([N+](=O)[O-])c4)c3C2=O)cc1
InChIKey: OMIOARBFYCUIPP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor Xa
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 535.53, ALogP 5.73, HBA 6, HBD 0, PSA 84.51, QED 0.23
Compound (SMILES): C[C@H](Nc1cc(N(C)C)nc(-n2cnc3ccncc32)n1)c1ccccc1
InChIKey: HTQVFEXMGNYDLT-AWEZNQCLSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 359.44, ALogP 3.45, HBA 7, HBD 1, PSA 71.76, QED 0.59
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4S(C)(=O)=O)cc2)CC3)c(N)c1
InChIKey: TXUBVGAAKIESEX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor Xa
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 556.57, ALogP 4.76, HBA 7, HBD 1, PSA 107.52, QED 0.36
Compound (SMILES): CC(C)c1cc2c(c(O)c1O)[C@@]13CCCC(C)(C)[C@@H]1C[C@@H]2OC3=O
InChIKey: XUSYGBPHQBWGAD-PJSUUKDQSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Inhibition of pancreatic lipase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 330.42, ALogP 4.29, HBA 4, HBD 2, PSA 66.76, QED 0.6
Compound (SMILES): NCCCn1nc(C2=C(c3cn(-c4csc5ccccc45)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: ANUONHHEYSLORP-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125]metastin from metastin receptor
Measurement: Ki = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 517.61, ALogP 5.11, HBA 7, HBD 2, PSA 94.94, QED 0.3
Compound (SMILES): CC(=O)N[C@@H](CSC(=O)[C@]1([C@@H](O)C(C)C)NC(=O)[C@H](C)[C@@H]1O)C(=O)O
InChIKey: DAQAKHDKYAWHCG-RWTHQLGUSA-N
Target: Splicing factor 3B subunit 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15393
Assay: Inhibition of SAP130 in VEGF-stimulated human U251 cells by PLAP reporter gene assay
Measurement: IC50 = 3481 nM (pChEMBL 5.460000038146973)
Descriptors: MW 376.43, ALogP -1.28, HBA 7, HBD 5, PSA 153.03, QED 0.37
Compound (SMILES): O=C1NC(CO)C(=O)Nc2c1ncn2Cc1ccccc1
InChIKey: LXEWAHUCHFYGPZ-UHFFFAOYSA-N
Target: Guanine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T3
Assay: Inhibition of rabbit liver guanase
Measurement: Ki = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 286.29, ALogP -0.03, HBA 5, HBD 3, PSA 96.25, QED 0.74
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCc1nc(C)c(CCCNC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)[nH]c1=O
InChIKey: JZVUQVMVBXOURL-VMPREFPWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat synaptosomes P2 fraction
Measurement: Ki = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 620.8, ALogP 2.35, HBA 8, HBD 7, PSA 196.45, QED 0.13
Compound (SMILES): CC(C)N(CCN1C=CC=CC=C1)C(=O)[C@H](C)N1CC[C@H](N(CC(N)=O)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: BJVRRVDOTUAUGN-CUNXSJBXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 614.17, ALogP 3.09, HBA 6, HBD 1, PSA 124.33, QED 0.42
Compound (SMILES): CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.[Cl-]
InChIKey: UREZNYTWGJKWBI-UHFFFAOYSA-M
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125]metastin from metastin receptor
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 412.64, ALogP 6.07, HBA 2, HBD 0, PSA 18.46, QED 0.33
Compound (SMILES): O=C1NC(CO)C(=O)Nc2[nH]cnc21
InChIKey: LPXWHZOPSHICBM-UHFFFAOYSA-N
Target: Guanine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T3
Assay: Inhibition of rabbit liver guanase
Measurement: Ki = 53600 nM (pChEMBL 4.269999980926514)
Descriptors: MW 196.17, ALogP -1.55, HBA 4, HBD 4, PSA 107.11, QED 0.44
Compound (SMILES): COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
InChIKey: VMEJANRODATDOF-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 380.35, ALogP 3.63, HBA 7, HBD 1, PSA 83.45, QED 0.69
Compound (SMILES): CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIKey: KZJWDPNRJALLNS-VJSFXXLFSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of DNA polymerase beta lyase activity by deoxyribose phosphate excision assay
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 414.72, ALogP 8.02, HBA 1, HBD 1, PSA 20.23, QED 0.44
Compound (SMILES): CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIKey: KYOFIJXMVNQYFC-XJZKHKOHSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D (unknown origin) using hemoglobin as substrate after 30 min by spectrophotometric analysis
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 412.7, ALogP 8.23, HBA 1, HBD 0, PSA 17.07, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RITKWYDZSSQNJI-INXYWQKQSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human KISS1R assessed as induction of intracellular calcium mobilization by fluorometric analysis
Measurement: EC50 = 0.049 nM (pChEMBL 10.3100004196167)
Descriptors: MW 1302.46
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JIGIJNKESDREHJ-WOUDKVOTSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125]metastin from metastin receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1626.84
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OIVCTXFJARLEEY-LFEQNSLFSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125]metastin from metastin receptor
Measurement: Ki = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1583.82
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YKQQEQGWYXAYBI-YCKSDESNSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125]metastin from metastin receptor
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1511.71
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UMSIZFUNADNSPB-LFEQNSLFSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125]metastin from metastin receptor
Measurement: Ki = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 1583.82
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PVZNSVJRAVJCCW-LFEQNSLFSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125]metastin from metastin receptor
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1610.84
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: QVKCFESCFSCYJT-SOLHVGTRSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125]metastin from metastin receptor
Measurement: Ki = 198.3 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1550.75
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CJNJKYYONPVPIG-IHKVJHDQSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125]metastin from metastin receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1640.87
Compound (SMILES): CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BYXPRMCWXVVZIS-ZZLSJORXSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125]metastin from metastin receptor
Measurement: Ki = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 1584.76
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ADIXEVXADNNEHE-SLYQSURSSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125]metastin from metastin receptor
Measurement: Ki = 82.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 1541.73
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(N)=O
InChIKey: YOFQOZHPMATBHP-SOLHVGTRSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125]metastin from metastin receptor
Measurement: Ki = 240.2 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1550.75
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NAKNRCWYTOOCQK-LSMQFRSQSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125]metastin from metastin receptor
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 1665.88
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UGILPMJUWAXFKN-WOUDKVOTSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125]metastin from metastin receptor
Measurement: Ki = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 1642.84
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RBJGQTLQBRDUOZ-IOCMDPNHSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125]metastin from metastin receptor
Measurement: Ki = 141.8 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1592.83
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: SVBWOQJUYHUQCH-WOUDKVOTSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125]metastin from metastin receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1632.89
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: AAIHCJSDZWIIQR-IOCMDPNHSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125]metastin from metastin receptor
Measurement: Ki = 109.6 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1616.81
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1cccnc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MABROBYFIUDWKS-OSYMYGHISA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125]metastin from metastin receptor
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 1627.83
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: FHVRMMTWQTYJOY-DVOIICMSSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125]metastin from metastin receptor
Measurement: Ki = 298.2 nM (pChEMBL 6.53000020980835)
Descriptors: MW 1607.8
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: SGTQQXZLLSBPNH-TZMVSQBHSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125]metastin from metastin receptor
Measurement: Ki = 196.7 nM (pChEMBL 6.710000038146973)
Descriptors: MW 1635.86
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: MGVUSWDOHPHHRE-LSMQFRSQSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125]metastin from metastin receptor
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1665.88
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: WJCMEGKDEGZUHU-WOUDKVOTSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125]metastin from metastin receptor
Measurement: Ki = 80.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 1642.84
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O
InChIKey: ZNTVLNWGCSOBOP-WOUDKVOTSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125]metastin from metastin receptor
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1632.89
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(N)=O
InChIKey: XAMXSMUACARTAL-IOCMDPNHSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125]metastin from metastin receptor
Measurement: Ki = 161.8 nM (pChEMBL 6.789999961853027)
Descriptors: MW 1616.81
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cccnc1)C(N)=O
InChIKey: IGZIOEFILXVGEM-OSYMYGHISA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125]metastin from metastin receptor
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 1627.83
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: ZPLIBPJNZORWHQ-DVOIICMSSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125]metastin from metastin receptor
Measurement: Ki = 494.9 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1607.8
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: ACYFXTRDZDRFKU-TZMVSQBHSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125]metastin from metastin receptor
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 1635.86
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(N)=O
InChIKey: JXHPTGBMVOWQSC-INQYPNBRSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125]metastin from metastin receptor
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 1474.65
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: IAKGLILDXYGGRU-UKYSFRFLSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125]metastin from metastin receptor
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 1559.76
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MTMJZYFKFYKGGP-OSYMYGHISA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125]metastin from metastin receptor
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 1569.79
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VBZWHVKGYGUTMS-WMUCSEKPSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125]metastin from metastin receptor
Measurement: Ki = 775.2 nM (pChEMBL 6.110000133514404)
Descriptors: MW 1682.95
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WJYPPNGYVFWULF-ITPCREKFSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125]metastin from metastin receptor
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 1666.91
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BYGIEEDZRVUPEC-URDDEDKTSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125]metastin from metastin receptor
Measurement: Ki = 51.5 nM (pChEMBL 7.289999961853027)
Descriptors: MW 1626.84
Compound (SMILES): CN[C@H]1[C@H]2O[C@@](C[C@H](N)C(=O)O)(C(=O)O)C[C@H]2OC[C@H]1O
InChIKey: YUSZFKPLFIQTGF-FDNSHYBFSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Displacement of [3H]kianic acid from recombinant GluK2 kainate receptor (unknown origin) expressed in HEK293 cell membranes measured after 1 hr
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 304.3, ALogP -2.25, HBA 7, HBD 5, PSA 151.34, QED 0.38
Compound (SMILES): CCCC[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: QUHYACYUHCKMEC-WOUDKVOTSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125]metastin from metastin receptor
Measurement: Ki = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1626.84
Compound (SMILES): CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NFITVSPDWMSTCL-OSYMYGHISA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125]metastin from metastin receptor
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 1610.8
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GBJYLJSQDWNRJW-RKNDTPCJSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125]metastin from metastin receptor
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 1598.83
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BWTFWRFVSUASLT-WOUDKVOTSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125]metastin from metastin receptor
Measurement: Ki = 88.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1627.83
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: AVPHPORPNDQSRF-JKWXLMIMSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125]metastin from metastin receptor
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 1631.86
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: XMKWMECGWAVOHA-FUPXZEPHSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125]metastin from metastin receptor
Measurement: Ki = 94.8 nM (pChEMBL 7.019999980926514)
Descriptors: MW 1697.92
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: AURRBCSZKDKGPU-WOUDKVOTSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125]metastin from metastin receptor
Measurement: Ki = 551.8 nM (pChEMBL 6.260000228881836)
Descriptors: MW 1627.83
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1n1cncc21
InChIKey: WXUJAQBSBZLVEV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 276.26, ALogP 1.85, HBA 4, HBD 2, PSA 79.26, QED 0.48
Compound (SMILES): CN(C)C(N)(N)OS(=O)(=O)O/C=C1/CC[C@H]2[C@](C)(CC[C@H]3C(C)(C)CCC[C@]23C)[C@H]1CCc1ccoc1
InChIKey: GNRJWJGZOYSPRS-DEJOVQTRSA-N
Target: UDP-glucose 4-epimerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14376
Assay: Inhibition of human GalE by HPAEC assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 537.77, ALogP 5.12, HBA 8, HBD 2, PSA 121.02, QED 0.35
Compound (SMILES): CCN(NC(=O)c1c(OC)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: WHNLGGCKSGQRNJ-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]neurokinin B from cloned human NK3 receptor expressed in CHO cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 397.48, ALogP 5.08, HBA 4, HBD 1, PSA 54.46, QED 0.46
Compound (SMILES): COc1c(-c2ccccc2)nc2ccccc2c1C(=O)NN(c1ccccc1)c1ccccc1
InChIKey: PQZWLIIGWDDMGC-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]neurokinin B from cloned human NK3 receptor expressed in CHO cells
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 445.52, ALogP 6.39, HBA 4, HBD 1, PSA 54.46, QED 0.31
Compound (SMILES): C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2cc3ccc(Cl)cc3s2)C1=O
InChIKey: PHLKBODTBJLXRD-WFASDCNBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity at factor 10a
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 471.99, ALogP 1.68, HBA 6, HBD 1, PSA 96.02, QED 0.72
Compound (SMILES): C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2cc3cc(Cl)ccc3s2)C1=O
InChIKey: LTJNKFUIOOJXNJ-WFASDCNBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity at factor 10a
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 471.99, ALogP 1.68, HBA 6, HBD 1, PSA 96.02, QED 0.72
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCCNC(=O)NC34CC5CC(CC(C5)C3)C4)cccc12
InChIKey: NSOMGQRBOZMHGB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 470.64, ALogP 3.45, HBA 4, HBD 3, PSA 90.54, QED 0.54
Compound (SMILES): COc1c(-c2ccccc2)nc2ccccc2c1C(=O)NN(C(C)=O)c1ccccc1
InChIKey: GWFQWGQGLMRXNV-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]neurokinin B from cloned human NK3 receptor expressed in CHO cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 411.46, ALogP 4.61, HBA 4, HBD 1, PSA 71.53, QED 0.5
Compound (SMILES): CCC(=O)N(NC(=O)c1c(OC)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: PIMLEBQFJQCQID-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]neurokinin B from cloned human NK3 receptor expressed in CHO cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 425.49, ALogP 5, HBA 4, HBD 1, PSA 71.53, QED 0.46
Compound (SMILES): C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2nc3ccc(Cl)cc3s2)C1=O
InChIKey: KOOMWRKYGHYHOT-FZMZJTMJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity at factor 10a
Measurement: Ki = 4161 nM (pChEMBL 5.380000114440918)
Descriptors: MW 472.98, ALogP 1.08, HBA 7, HBD 1, PSA 108.91, QED 0.7
Compound (SMILES): C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2nc3cc(Cl)ccc3s2)C1=O
InChIKey: SRLCBDHMFDIPRY-AAEUAGOBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity at factor 10a
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 472.98, ALogP 1.08, HBA 7, HBD 1, PSA 108.91, QED 0.7
Compound (SMILES): C[C@@H](NC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIKey: ODVZFEPLOWORBJ-PGBRGIIUSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 298.43, ALogP 4.02, HBA 1, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): COc1ccc2c(c1)c1ccnc(C)c1n2C
InChIKey: AJSYZGYPCGTQSU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 226.28, ALogP 3.04, HBA 3, HBD 0, PSA 27.05, QED 0.64
Compound (SMILES): COc1ccc2[nH]c3c[n+](C)ccc3c2c1
InChIKey: UXIBWQLCPYHBSH-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 213.26, ALogP 2.15, HBA 1, HBD 1, PSA 28.9, QED 0.62
Compound (SMILES): COc1ccc2c(c1)c1cc[n+](C)cc1n2C
InChIKey: DSZQQMUYRCNRKS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 227.29, ALogP 2.16, HBA 2, HBD 0, PSA 18.04, QED 0.58
Compound (SMILES): COc1ccc2[nH]c3c(C)[n+](C)ccc3c2c1
InChIKey: GKOBEAWUMYEQIP-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 227.29, ALogP 2.46, HBA 1, HBD 1, PSA 28.9, QED 0.64
Compound (SMILES): COC(=O)N(NC(=O)c1c(OC)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: JLSTVOPSMZBZSR-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]neurokinin B from cloned human NK3 receptor expressed in CHO cells
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 427.46, ALogP 4.83, HBA 5, HBD 1, PSA 80.76, QED 0.47
Compound (SMILES): CCOC(=O)N(NC(=O)c1c(OC)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: JRCIRGWGKHTGGN-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]neurokinin B from cloned human NK3 receptor expressed in CHO cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 441.49, ALogP 5.22, HBA 5, HBD 1, PSA 80.76, QED 0.43
Compound (SMILES): C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2cc3ccc(Cl)cc3[nH]2)C1=O
InChIKey: YMUHEQCMXFHGRO-WFASDCNBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity at factor 10a
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 454.94, ALogP 0.95, HBA 5, HBD 2, PSA 111.81, QED 0.7
Compound (SMILES): C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)C1=O
InChIKey: BHNMMFGOJRIAEZ-LRDDRELGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity at factor 10a
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 454.94, ALogP 0.95, HBA 5, HBD 2, PSA 111.81, QED 0.7
Compound (SMILES): O=C(NC1CCCCCC1)N[C@H]1CC[C@@H](Oc2ccc(F)cc2)CC1
InChIKey: WNISIKVIBUFTFM-IZAXUBKRSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 348.46, ALogP 4.54, HBA 2, HBD 2, PSA 50.36, QED 0.79
Compound (SMILES): O=C(Nc1ccc(I)cc1)N[C@H]1CC[C@@H](Oc2ccc(F)cc2)CC1
InChIKey: IACMLLFDXCJLQI-MAEOIBBWSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 454.28, ALogP 4.94, HBA 2, HBD 2, PSA 50.36, QED 0.64
Compound (SMILES): COc1ccc2c(c1)c1cc[n+](C)c(C)c1n2C
InChIKey: ZQWOCKNFOGTQHF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 241.31, ALogP 2.47, HBA 2, HBD 0, PSA 18.04, QED 0.6
Compound (SMILES): C[n+]1ccc2c(c1)[nH]c1ccc(O)cc12
InChIKey: FTXCPBMJKVPYRT-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 199.23, ALogP 1.85, HBA 1, HBD 2, PSA 39.9, QED 0.53
Compound (SMILES): Cn1c2ccc(O)cc2c2cc[n+](C)cc21
InChIKey: OEJPDCAOADNKRJ-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 213.26, ALogP 1.86, HBA 2, HBD 1, PSA 29.04, QED 0.57
Compound (SMILES): Cc1c2[nH]c3ccc(O)cc3c2cc[n+]1C
InChIKey: ICPRLZDLIOARIN-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 213.26, ALogP 2.16, HBA 1, HBD 2, PSA 39.9, QED 0.55
Compound (SMILES): COc1c(-c2ccccc2)nc2ccccc2c1C(=O)NN(C(=O)OCC(C)C)c1ccccc1
InChIKey: ZFWLGOHBPDLTBB-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]neurokinin B from cloned human NK3 receptor expressed in CHO cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 469.54, ALogP 5.85, HBA 5, HBD 1, PSA 80.76, QED 0.36
Compound (SMILES): COC(=O)N(NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: NMYQOJWXRSKJMF-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]neurokinin B from cloned human NK3 receptor expressed in CHO cells
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 397.43, ALogP 4.82, HBA 4, HBD 1, PSA 71.53, QED 0.5
Compound (SMILES): C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2cc3ccc(Cl)cc3o2)C1=O
InChIKey: XNSIFTKEVAXGSM-WFASDCNBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity at factor 10a
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 455.92, ALogP 1.21, HBA 6, HBD 1, PSA 109.16, QED 0.73
Compound (SMILES): C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2cc3cc(Cl)ccc3o2)C1=O
InChIKey: LHWFJBCPONIVNC-WFASDCNBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity at factor 10a
Measurement: Ki = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 455.92, ALogP 1.21, HBA 6, HBD 1, PSA 109.16, QED 0.73
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N[C@H]1CC[C@@H](Oc2ccc(F)cc2)CC1
InChIKey: CLWMKYAGZBNMTM-MAEOIBBWSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 362.83, ALogP 4.99, HBA 2, HBD 2, PSA 50.36, QED 0.8
Compound (SMILES): O=C(Nc1ccc(Br)cc1)N[C@H]1CC[C@@H](Oc2ccc(F)cc2)CC1
InChIKey: NLBYUTBQNBLSRJ-MAEOIBBWSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 407.28, ALogP 5.1, HBA 2, HBD 2, PSA 50.36, QED 0.74
Compound (SMILES): Cc1c2c(cc[n+]1C)c1cc(O)ccc1n2C
InChIKey: CHMZSXAIQRLCLX-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 227.29, ALogP 2.17, HBA 2, HBD 1, PSA 29.04, QED 0.59
Compound (SMILES): COC(=O)N(NC(=O)c1c(C)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: CZSYFIONYJKUAK-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]neurokinin B from cloned human NK3 receptor expressed in CHO cells
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 411.46, ALogP 5.13, HBA 4, HBD 1, PSA 71.53, QED 0.47
Compound (SMILES): COC(=O)N(NC(=O)c1c(N)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: KMGAMQKKBHVJSM-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]neurokinin B from cloned human NK3 receptor expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 412.45, ALogP 4.4, HBA 5, HBD 2, PSA 97.55, QED 0.49
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: ADSCKFYPYWFTKB-DFBJGRDBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 528.07, ALogP 4.2, HBA 4, HBD 1, PSA 86.79, QED 0.48
Compound (SMILES): CC(C)N(Cc1ccccn1)C(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: QVQZHWGMGSPGNN-UUOWRZLLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 529.06, ALogP 3.59, HBA 5, HBD 1, PSA 99.68, QED 0.48
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@H]1CC[C@@H](Oc2ccc(F)cc2)CC1
InChIKey: GRVHWWSPQFJFDX-KDYLLFBJSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 412.38, ALogP 5.24, HBA 3, HBD 2, PSA 59.59, QED 0.66
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N[C@H]1CC[C@@H](Oc2ccc(F)cc2)CC1
InChIKey: XKNOLRVVVLIOHA-MAEOIBBWSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 396.38, ALogP 5.36, HBA 2, HBD 2, PSA 50.36, QED 0.68
Compound (SMILES): COC(=O)N(NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: GUBVBDORJZIYDR-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]neurokinin B from cloned human NK3 receptor expressed in CHO cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 413.43, ALogP 4.53, HBA 5, HBD 2, PSA 91.76, QED 0.48
Compound (SMILES): COC(=O)N(NC(=O)c1c(OC)c(-c2ccccc2)nc2ccccc12)c1ccccc1F
InChIKey: MNQVHVGGWNTQLT-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]neurokinin B from cloned human NK3 receptor expressed in CHO cells
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 445.45, ALogP 4.97, HBA 5, HBD 1, PSA 80.76, QED 0.45
Compound (SMILES): CC(C)N(C)C(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: SGVNEUCOHOZPOT-LIRRHRJNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 451.98, ALogP 2.63, HBA 4, HBD 1, PSA 86.79, QED 0.73
Compound (SMILES): CCN(C(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)C(C)C
InChIKey: HLQIJPDUFSPOBV-YWZLYKJASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 466, ALogP 3.02, HBA 4, HBD 1, PSA 86.79, QED 0.68
Compound (SMILES): Cc1cccc(C)c1NC(=O)N[C@H]1CC[C@@H](Oc2ccc(F)cc2)CC1
InChIKey: NAQVTFNHEFCUNX-IZAXUBKRSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 356.44, ALogP 4.95, HBA 2, HBD 2, PSA 50.36, QED 0.81
Compound (SMILES): O=C(Nc1c(Cl)cccc1Cl)N[C@H]1CC[C@@H](Oc2ccc(F)cc2)CC1
InChIKey: JNZUZKSIWHTRTI-OTVXOJSOSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 397.28, ALogP 5.64, HBA 2, HBD 2, PSA 50.36, QED 0.7
Compound (SMILES): O=c1ccc(Nc2ccccc2Cl)nn1-c1ccccc1Cl
InChIKey: CTCMKHXUZYGYOL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 332.19, ALogP 4.28, HBA 4, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): COC(=O)N(NC(=O)c1c(OC)c(-c2ccccc2)nc2ccccc12)c1cccc(F)c1
InChIKey: WUFQCIGCCUNWQP-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]neurokinin B from cloned human NK3 receptor expressed in CHO cells
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 445.45, ALogP 4.97, HBA 5, HBD 1, PSA 80.76, QED 0.45
Compound (SMILES): COC(=O)N(NC(=O)c1c(OC)c(-c2ccccc2)nc2ccccc12)c1ccc(F)cc1
InChIKey: YVDKYNSRRYVERE-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]neurokinin B from cloned human NK3 receptor expressed in CHO cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 445.45, ALogP 4.97, HBA 5, HBD 1, PSA 80.76, QED 0.45
Compound (SMILES): C[C@@H](C(=O)N(CCC#N)CC1CC1)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: NUUHVHOGYJZNGY-AOMKIAJQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 503.02, ALogP 2.91, HBA 5, HBD 1, PSA 110.58, QED 0.57
Compound (SMILES): C[C@@H](C(=O)N(CCC#N)C1CCC1)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: PNZATZXFJZLWFP-AOMKIAJQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 503.02, ALogP 3.06, HBA 5, HBD 1, PSA 110.58, QED 0.6
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)N[C@H]1CC[C@@H](Oc2ccc(F)cc2)CC1
InChIKey: IKIJKOANNGAZST-TYKWCNGQSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 50500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 412.55, ALogP 6.58, HBA 2, HBD 2, PSA 50.36, QED 0.56
Compound (SMILES): COC(=O)c1ccc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc(F)cc3)CC2)cc1
InChIKey: LQCBKHAUABSQEX-IZAXUBKRSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 386.42, ALogP 4.12, HBA 4, HBD 2, PSA 76.66, QED 0.76
Compound (SMILES): CCc1ccccc1Nc1ccc(=O)n(-c2ccccc2Cl)n1
InChIKey: KBABFGQMTVNGBH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 325.8, ALogP 4.19, HBA 4, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): Cc1ccccc1Nc1ccc(=O)n(-c2ccccc2Cl)n1
InChIKey: URYGFZDMQNLMKD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 311.77, ALogP 3.94, HBA 4, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): COc1ccccc1Nc1ccc(=O)n(-c2ccccc2Cl)n1
InChIKey: ZNRKCUOWXRNOHB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 327.77, ALogP 3.64, HBA 5, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): COC(=O)N(NC(=O)c1c(OC)c(-c2ccccc2F)nc2ccccc12)c1ccccc1
InChIKey: RGNCPSDGVFCBLX-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]neurokinin B from cloned human NK3 receptor expressed in CHO cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 445.45, ALogP 4.97, HBA 5, HBD 1, PSA 80.76, QED 0.45