lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(N2CNC(=O)C23CCN(C2Cc4cccc5cccc2c45)CC3)c1
InChIKey: KYEGXXGTSVOJRL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 413.52, ALogP 3.87, HBA 4, HBD 1, PSA 44.81, QED 0.71
Compound (SMILES): CC(C)N(C(=O)[C@H]1CCC2C3CC=C4C=C(P(O)O)CC[C@]4(C)C3CC[C@@]21C)C(C)C
InChIKey: GHWLNWTTXZKARD-TWZMENRJSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Apparent inhibition constant towards human Steroid 5-alpha-reductase type 2
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 447.6, ALogP 6, HBA 3, HBD 2, PSA 60.77, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCC(=O)O)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: SEOZMPNXZVQBEG-DXGWLMACSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Ability to inhibit [125I]ET1 binding to the Endothelin A receptor from porcine lung membranes was evaluated
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1562.74
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCC(=O)O)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: KCNLGYFTBSIWQS-NLJQFQTLSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Ability to inhibit [125I]ET1 binding to the Endothelin A receptor from porcine lung membranes was evaluated
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1520.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCC(=O)O)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: ARWXYGYFYAGVTR-XUDDDVGMSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Ability to inhibit [125I]ET1 binding to the Endothelin A receptor from porcine lung membranes was evaluated
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1520.66
Compound (SMILES): CCCCC(CC(=O)NO)[S+]([O-])c1ccccc1
InChIKey: SQIUCETXNXHTSW-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin I converting enzyme (ACE)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.37, ALogP 2.25, HBA 3, HBD 2, PSA 72.39, QED 0.45
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCCc3ccccc3)c2=O)cc1
InChIKey: DWXVAXFBBBGUFA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against Thrombin
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 515.02, ALogP 3.82, HBA 6, HBD 4, PSA 125.89, QED 0.19
Compound (SMILES): CCCC(NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)O
InChIKey: KXVRFOUPYGRXIC-GXVKRBOLSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 634.62, ALogP 4.71, HBA 4, HBD 5, PSA 143.63, QED 0.23
Compound (SMILES): CC(C)CC(NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)O
InChIKey: UMUBKBMZZJHJOB-LQLVQKTKSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 648.64, ALogP 4.96, HBA 4, HBD 5, PSA 143.63, QED 0.22
Compound (SMILES): Cc1cccc(C(C)c2c[nH]cn2)c1C
InChIKey: CUHVIMMYOGQXCV-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 200.28, ALogP 3.18, HBA 1, HBD 1, PSA 28.68, QED 0.79
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCOc2ccc(F)cc2)C[C@H]1OC
InChIKey: DCSUBABJRXZOMT-RBBKRZOGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERK potassium channel by automated patch clamp electrophysiology
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 465.95, ALogP 3.36, HBA 6, HBD 2, PSA 86.05, QED 0.44
Compound (SMILES): CCNC(=O)C1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](COCc1ccccc1)NC(=O)Cc1cccc2ccccc12
InChIKey: PPAWZQYAWBUTMH-MDZSNGBUSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16235
Assay: In vivo inhibition of leutenising hormone in rats.
Measurement: Kd = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 1033.28
Compound (SMILES): CCNC(=O)C1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](COCc1ccccc1)NC(=O)CCc1cccc2ccccc12
InChIKey: DQRRYRQAOSFVHU-HRIYKSKUSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16235
Assay: In vivo inhibition of leutenising hormone in rats.
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 1120.37
Compound (SMILES): CCC(C)C1C(=O)CC[C@@H](C)[C@@H](CCc2cccnc2)OC(=O)[C@@H]2CCCN(C2)C(=O)C(=O)CCSCC[C@@H](OC)C[C@@H](C)CC(=O)N1C
InChIKey: NKSCHHPCLSMAOM-KKNKVTNBSA-N
Target: Protein phosphatase 3 catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q08209
Assay: Binding affinity to protein phosphatase, calcineurin (CN) was determined
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 701.97, ALogP 5.55, HBA 9, HBD 0, PSA 123.18, QED 0.28
Compound (SMILES): O=C(C[C@@H](CCCCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1)NO
InChIKey: ZWZXXDZMSDNWNF-IZLXSDGUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of the stromelysin enzyme.
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 521.7, ALogP 4.73, HBA 4, HBD 4, PSA 107.53, QED 0.15
Compound (SMILES): COc1ccc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCc2ccccc2)cc1
InChIKey: AAMWPNSLYMJRGM-IAPPQJPRSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of the stromelysin enzyme.
Measurement: Ki = 4.16 nM (pChEMBL 8.380000114440918)
Descriptors: MW 537.7, ALogP 4.34, HBA 5, HBD 4, PSA 116.76, QED 0.2
Compound (SMILES): CC12CCC(P(O)O)=CC1=CCc1cc(Cl)ccc12
InChIKey: WSQFYQIDRSNWBE-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Apparent inhibition constant towards human Steroid 5-alpha-reductase type 2
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 294.72, ALogP 4.05, HBA 2, HBD 2, PSA 40.46, QED 0.77
Compound (SMILES): CSCCC(NC(=O)[C@@H](Cc1c(C)[nH]c2ccccc12)NC(=O)C(NC(=O)N1[C@H](C)CCC[C@@H]1C)C1CC1)C(=O)O
InChIKey: XUXCOWLSMHJSSY-OTQGITMZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 585.77, ALogP 3.58, HBA 5, HBD 5, PSA 143.63, QED 0.26
Compound (SMILES): CCCCC(NC(=O)[C@@H](Cc1c(C)[nH]c2ccccc12)NC(=O)C(NC(=O)N1[C@H](C)CCC[C@@H]1C)C1CC1)C(=O)O
InChIKey: AVDKZALHMMWCNH-MFDHTJENSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 567.73, ALogP 4.01, HBA 4, HBD 5, PSA 143.63, QED 0.26
Compound (SMILES): Cc1[nH]c2ccccc2c1C[C@@H](NC(=O)C(CC(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)NC(Cc1c[nH]cn1)C(=O)O
InChIKey: BGEFPQTXZJNKSN-NYTDMIIGSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 607.76, ALogP 3.43, HBA 5, HBD 6, PSA 172.31, QED 0.18
Compound (SMILES): COc1cccc2c1CC=C1C=C(P(O)O)CCC12C
InChIKey: ODGCDJXQGZVWFY-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Apparent inhibition constant towards human Steroid 5-alpha-reductase type 2
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 290.3, ALogP 3.41, HBA 3, HBD 2, PSA 49.69, QED 0.82
Compound (SMILES): COC(=O)CC(=O)Nc1cccc(COc2ccc(C(C)=O)c(OC)c2)c1
InChIKey: DEVNKUKDMGWNIK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro for inhibition of LTB4 (leukotriene B4) production in isolated rat polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 371.39, ALogP 2.98, HBA 6, HBD 1, PSA 90.93, QED 0.44
Compound (SMILES): CCCCCC(=O)c1ccc(OCc2cccc(NC(=O)CC(=O)OC)c2)cc1O
InChIKey: XIILPCKCSLFILZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro for inhibition of LTB4 (leukotriene B4) production in isolated rat polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 413.47, ALogP 4.24, HBA 6, HBD 2, PSA 101.93, QED 0.25
Compound (SMILES): CCC(CC)Nc1cc(C(=O)O)ccc1N1C(=O)CCC1(CO)CO
InChIKey: BNIJJJRESBVRNB-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus (A/Puerto Rico/8/1934(H1N1)) neuraminidase using fluorogenic substrate 2'-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid preincubated with inhibitor for 30 mins measured after 15 mins by fluorescence analysis
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 350.42, ALogP 1.84, HBA 5, HBD 4, PSA 110.1, QED 0.57
Compound (SMILES): O=C(C[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1)NO
InChIKey: FCKWIYZMPDIGLV-FTJBHMTQSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of the stromelysin enzyme.
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 493.65, ALogP 3.95, HBA 4, HBD 4, PSA 107.53, QED 0.25
Compound (SMILES): O=C(C[C@@H](CCCc1ccc(F)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1)NO
InChIKey: XQSIQJLWCRJICL-VPUSJEBWSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of the stromelysin enzyme.
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 525.67, ALogP 4.47, HBA 4, HBD 4, PSA 107.53, QED 0.22
Compound (SMILES): CN(C)CCCCNC(=O)CCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCc1ccc(Cl)cc1)CC(=O)NO
InChIKey: QCHJWCBHICZTTP-VPUSJEBWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory constant against matrix metalloprotease-2
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 608.22, ALogP 3.59, HBA 6, HBD 5, PSA 139.87, QED 0.09
Compound (SMILES): Cc1ccc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCC(=O)NCCCCN2CCOCC2)cc1
InChIKey: RHQDIPUHXQNFIY-IHLOFXLRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory constant against matrix metalloprotease-2
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 629.84, ALogP 3.02, HBA 7, HBD 5, PSA 149.1, QED 0.09
Compound (SMILES): CCNC(=O)C1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)CC12CC3CC(CC(C3)C1)C2
InChIKey: IFYWDMCNZLKIPX-XAJUAYCZSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16235
Assay: In vivo inhibition of leutenising hormone in rats.
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 1024.28
Compound (SMILES): CCNC(=O)C1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)COc1cccc2ccccc12
InChIKey: GXGJRCZJKRJBEX-JMYQLIFYSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16235
Assay: In vivo inhibition of leutenising hormone in rats.
Measurement: Kd = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1032.21
Compound (SMILES): CCNC(=O)C1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)CCc1cccc2ccccc12
InChIKey: LHDAVEHXXAYDKT-YFSHTKBMSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16235
Assay: Luteinizing hormone inhibiting potency in rats is expressed as negative logarithm of the concentration (antagonist)
Measurement: Kd = 0.5623 nM (pChEMBL 9.25)
Descriptors: MW 1041.26
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccccc2)s1
InChIKey: PWDGTQXZLNDOKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 320.38, ALogP -0.01, HBA 7, HBD 2, PSA 132.11, QED 0.81
Compound (SMILES): Cc1cc(C(C)(C)C)[n+](-c2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c(C(C)(C)C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: BDAIEWMPSNKUEP-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant evaluated for the inhibition of human CA II (Carbonic anhydrase II)
Measurement: Ki = 3.13 nM (pChEMBL 8.5)
Descriptors: MW 524.71, ALogP 3.17, HBA 7, HBD 2, PSA 135.99, QED 0.49
Compound (SMILES): COc1cccc2c1CC=C1C=C(C(=O)O)CCC12C
InChIKey: OKMSHTCIAGRGNM-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Apparent inhibition constant towards human Steroid 5-alpha-reductase type 2
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 270.33, ALogP 3.24, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): CCOCCCNC(=O)CN1CCN(CCC(/C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)=N/OC)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: PDGGHHMVDHHHGY-JSKGAOECSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory activity against human tachykinin receptor 2
Measurement: Ki = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 729.59, ALogP 6.88, HBA 7, HBD 1, PSA 75.63, QED 0.08
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCN(CC(=O)N(C(C)C)C(C)C)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: CTKCHHDEEFCGOT-OJZPPULMSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory activity against human tachykinin receptor 2
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 727.62, ALogP 7.99, HBA 6, HBD 0, PSA 57.61, QED 0.11
Compound (SMILES): N=C(N)Nc1cc(C(=O)O)ccc1N1C(=O)CCC1(CO)CO
InChIKey: IRNYFKBSAARAHR-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: In vitro inhibitory activity against B/Lee/40 Influenza B Neuraminidase.
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 322.32, ALogP -0.46, HBA 5, HBD 6, PSA 159.97, QED 0.32
Compound (SMILES): CC(=O)N(CCCCN=C(N)N)C1CCC(N(CCc2c[nH]c3ccccc23)C(C)=O)CC1
InChIKey: HIPKOCIWMSCDNI-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human melanocortin 3 receptor (hMC3R) using [125I]NDP-alpha-MSH as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.62, ALogP 2.77, HBA 3, HBD 3, PSA 120.81, QED 0.29
Compound (SMILES): O=C(N[C@@H](CC1CCCCC1)C(=O)NCCN1CCOCC1)[C@H](CCCc1ccccc1)CP(=O)(O)O
InChIKey: PENUYKDCGZXPRG-RPBOFIJWSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of the Stromelysin enzyme was determined from purified NSO cells.
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 537.64, ALogP 2.71, HBA 5, HBD 4, PSA 128.2, QED 0.27
Compound (SMILES): COC(=O)CC(=O)Nc1cccc(COc2ccc(C(C)=O)c(F)c2)c1
InChIKey: XLOYPGFCGATBTE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro for inhibition of LTB4 (leukotriene B4) production in isolated rat polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 22520 nM (pChEMBL 4.650000095367432)
Descriptors: MW 359.35, ALogP 3.11, HBA 5, HBD 1, PSA 81.7, QED 0.47
Compound (SMILES): CCCCCC(=O)c1ccc(OCc2cccc(NC(=O)CCC(=O)OC)c2)cc1O
InChIKey: RXEAXPIXEHZBRM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro for inhibition of LTB4 (leukotriene B4) production in isolated rat polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 427.5, ALogP 4.63, HBA 6, HBD 2, PSA 101.93, QED 0.29
Compound (SMILES): COC(=O)CCC(=O)Nc1cccc(COc2ccc(C(C)=O)c(OC)c2)c1
InChIKey: UTHPDRSEYHBHEN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro for inhibition of LTB4 (leukotriene B4) production in isolated rat polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 385.42, ALogP 3.37, HBA 6, HBD 1, PSA 90.93, QED 0.53
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cn1c(Cc2ccccc2)c(Cl)nc(NCCc2ccccc2)c1=O)C(=O)c1nccs1
InChIKey: VCHDSLCNSXYYJG-QFIPXVFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against Thrombin
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 621.17, ALogP 3.23, HBA 9, HBD 5, PSA 167.88, QED 0.06
Compound (SMILES): COc1ccc(CCC[C@H](CC(=O)O)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: JWBVNSRNJDQUGY-NAKRPHOHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of the Gelatinase-A enzyme was determined from purified NSO cells.
Measurement: Ki = 1.83 nM (pChEMBL 8.739999771118164)
Descriptors: MW 601.77, ALogP 3.57, HBA 6, HBD 4, PSA 164.89, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CCCc2ccc(Cl)cc2)CC(=O)O)cc1
InChIKey: LMZDADMPZWYRMS-SQHAQQRYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of the Stromelysin enzyme was determined from purified NSO cells.
Measurement: Ki = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 606.18, ALogP 4.22, HBA 5, HBD 4, PSA 155.66, QED 0.24
Compound (SMILES): O=C(C[C@@H](CCCc1ccc(Cl)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCC(=O)NCCCCN1CCOCC1)NO
InChIKey: ARCVMPXMLFTEBX-PXJZQJOASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory constant against matrix metalloprotease-2
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 650.26, ALogP 3.36, HBA 7, HBD 5, PSA 149.1, QED 0.09
Compound (SMILES): Cc1ccc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCC(=O)NCCN2CCOCC2)cc1
InChIKey: DGXRLXMZJHBYOU-IZLXSDGUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory constant against matrix metalloprotease-2
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 601.79, ALogP 2.24, HBA 7, HBD 5, PSA 149.1, QED 0.14
Compound (SMILES): O=C(C[C@@H](CCCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCC(=O)NCCc1ccc(S(=O)(=O)O)cc1)NO
InChIKey: LDNUXKXHGIVDIF-PXJZQJOASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory constant against matrix metalloprotease-2
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 658.82, ALogP 3.09, HBA 7, HBD 6, PSA 191, QED 0.08
Compound (SMILES): CCC1Oc2cc(O)cc(O)c2N=C1c1ccc(O)cc1
InChIKey: FWXCUAOXNVYRPG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards estrogen receptor alpha by [3H]17-beta-estradiol displacement.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 285.3, ALogP 3.1, HBA 5, HBD 3, PSA 82.28, QED 0.79
Compound (SMILES): COC(=O)CCCC(=O)Nc1cccc(COc2ccc(C(C)=O)c(F)c2)c1
InChIKey: LFTREMITAMVRHQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro for inhibition of LTB4 (leukotriene B4) production in isolated rat polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 62070 nM (pChEMBL 4.210000038146973)
Descriptors: MW 387.41, ALogP 3.89, HBA 5, HBD 1, PSA 81.7, QED 0.52
Compound (SMILES): CCCCC(CC(=O)NO)S(=O)(=O)c1ccccc1
InChIKey: TUUMURVUDGZZQZ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin I converting enzyme (ACE)
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 285.37, ALogP 1.91, HBA 4, HBD 2, PSA 83.47, QED 0.59
Compound (SMILES): NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCc1ccccc1)CC(=O)O
InChIKey: DAMUFYPHDRVCNP-MOPGFXCFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of the Stromelysin enzyme was determined from purified NSO cells.
Measurement: Ki = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 388.51, ALogP 3.04, HBA 3, HBD 3, PSA 109.49, QED 0.54
Compound (SMILES): CC(C)C[C@H](C(=O)O)N1CCO[C@@H](c2ccccc2)[C@H](NC(=O)[C@H](S)Cc2ccccc2)C1=O
InChIKey: IUBISCMSFNLVRV-LUKWVAJMSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Binding affinity against Angiotensin I converting enzyme
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 484.62, ALogP 3.11, HBA 5, HBD 3, PSA 95.94, QED 0.48
Compound (SMILES): CCCc1nc(-c2cccnc2)cn2c(C(Cc3cccnc3)C(=O)NC(CC3CCCCC3)C(O)CC(C(=O)NCCN(C)C)C(C)C)nnc12
InChIKey: AYLQFSBXZTZHLQ-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 711.96, ALogP 5.02, HBA 10, HBD 3, PSA 150.53, QED 0.13
Compound (SMILES): COC(=O)CCNC(=O)CCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCc1ccc(Cl)cc1)CC(=O)NO
InChIKey: ZAYGCPGBYLINSH-VWNXMTODSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory constant against matrix metalloprotease-2
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 595.14, ALogP 2.82, HBA 7, HBD 5, PSA 162.93, QED 0.11
Compound (SMILES): O=C(C[C@@H](CCCc1ccc(C(F)(F)F)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1)NO
InChIKey: YGJCNDHMYMIUBJ-VPUSJEBWSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of the stromelysin enzyme.
Measurement: Ki = 90.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 575.67, ALogP 5.35, HBA 4, HBD 4, PSA 107.53, QED 0.18
Compound (SMILES): Oc1ccc2c(n1)CCCC2NCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: VMWJYELDLWZZHX-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibitory potency against rat serum Butyrylcholinesterase with BW284c51 as AChE inhibitor
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 472.68, ALogP 6.63, HBA 5, HBD 3, PSA 70.07, QED 0.27
Compound (SMILES): CCCSCC(NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)O
InChIKey: AEOGPKLNXHHMSN-LQLVQKTKSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 680.71, ALogP 5.06, HBA 5, HBD 5, PSA 143.63, QED 0.18
Compound (SMILES): CCSCC(NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)O
InChIKey: LZBDEPUGFFURHL-JIJGDNSHSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 666.68, ALogP 4.67, HBA 5, HBD 5, PSA 143.63, QED 0.21
Compound (SMILES): CSCCC(NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)O
InChIKey: HAWAUWMOUCWAIP-GXVKRBOLSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 666.68, ALogP 4.67, HBA 5, HBD 5, PSA 143.63, QED 0.21
Compound (SMILES): Cc1nccn1CC#CCN1CCCC1=O
InChIKey: KWBBYHOSQKDRRU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human cloned muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 217.27, ALogP 0.82, HBA 3, HBD 0, PSA 38.13, QED 0.69
Compound (SMILES): COC(=O)CCCC(=O)Nc1cccc(COc2ccc(C(C)=O)c(O)c2)c1
InChIKey: FATGGDUQYMCXMY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro for inhibition of LTB4 (leukotriene B4) production in isolated rat polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 39340 nM (pChEMBL 4.409999847412109)
Descriptors: MW 385.42, ALogP 3.46, HBA 6, HBD 2, PSA 101.93, QED 0.51
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1
InChIKey: ULSUXBXHSYSGDT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 372.37, ALogP 3.5, HBA 7, HBD 0, PSA 76.36, QED 0.66
Compound (SMILES): O=C(NC1CCC(C(c2ccccc2)c2ccccc2)NC1)c1ccc(F)cc1
InChIKey: KKAXWZXIYUIQCI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity was evaluated by measuring inhibiting the binding of [3H]citalopram to Serotonin transporter in rat brain tissue
Measurement: IC50 = 6210 nM (pChEMBL 5.210000038146973)
Descriptors: MW 388.49, ALogP 4.51, HBA 2, HBD 2, PSA 41.13, QED 0.68
Compound (SMILES): Oc1ccc2c(n1)CCCC2NCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: WQJGOAVTBXSUMW-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibitory potency against rat serum Butyrylcholinesterase with BW284c51 as AChE inhibitor
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 486.7, ALogP 7.02, HBA 5, HBD 3, PSA 70.07, QED 0.24
Compound (SMILES): CCCCCCC(CC(=O)O)S(=O)(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC
InChIKey: ASDFSRLSQAJCEU-ZVAWYAOSSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 428.55, ALogP 2.09, HBA 5, HBD 3, PSA 121.8, QED 0.39
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NS(=O)(=O)C(CCc1ccccc1)CC(=O)NO
InChIKey: SXXYGGYNEUHILZ-ANYOKISRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 463.56, ALogP 1.17, HBA 6, HBD 4, PSA 133.83, QED 0.28
Compound (SMILES): CCCCC/N=C(/N)N/N=C/c1c[nH]c2ccc(OC(C)C)cc12
InChIKey: BAEVWIQCZILKBE-WSDLNYQXSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonistic activity against 5-hydroxytryptamine 1D receptor in calf caudate using [3H]-GTI
Measurement: Ki = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 329.45, ALogP 3.38, HBA 3, HBD 3, PSA 87.79, QED 0.3
Compound (SMILES): CCC1Oc2cc(O)cc(O)c2N=C1c1ccc(O)c(Br)c1
InChIKey: LHDKIFNIDVFSRF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards estrogen receptor alpha by [3H]17-beta-estradiol displacement.
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 364.2, ALogP 3.86, HBA 5, HBD 3, PSA 82.28, QED 0.76
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NC3CCC3)c2=O)cc1
InChIKey: QTEZLPKXQWGAMA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against Thrombin
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 479.97, ALogP 2.71, HBA 7, HBD 5, PSA 151.91, QED 0.19
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc1OC
InChIKey: DOFJNFPSMUCECH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 388.37, ALogP 3.21, HBA 8, HBD 1, PSA 96.59, QED 0.69
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NS(=O)(=O)C(CCc1ccccc1)CC(=O)O
InChIKey: FBSRGDLMHOPCIT-ANYOKISRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 448.54, ALogP 1.75, HBA 5, HBD 3, PSA 121.8, QED 0.45
Compound (SMILES): CCCC1C(=O)CC[C@@H](C)[C@@H](CCc2cccnc2)OC(=O)[C@@H]2CCCN(C2)C(=O)C(=O)CSCC[C@@H](OC)C[C@@H](C)CC(=O)N1C
InChIKey: ZUGBMTDKMBYHLL-USWWVJNVSA-N
Target: Protein phosphatase 3 catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q08209
Assay: Binding affinity to protein phosphatase, calcineurin (CN) was determined
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 673.92, ALogP 4.91, HBA 9, HBD 0, PSA 123.18, QED 0.31
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCc1cccc(F)c1)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: RPNGFLLEKVAIHJ-ZBAATNBSSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 566.65, ALogP 5.71, HBA 3, HBD 3, PSA 95.5, QED 0.24
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCc1ccccc1C)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: WQBGDXSBXSZKTO-BDCODIICSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 562.69, ALogP 5.88, HBA 3, HBD 3, PSA 95.5, QED 0.24
Compound (SMILES): CCc1ccc(OCc2cccc(NC(=O)CCC(=O)OC)c2)cc1OC
InChIKey: XHEAYBYFKCHLAH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro for inhibition of LTB4 (leukotriene B4) production in isolated rat polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 7090 nM (pChEMBL 5.150000095367432)
Descriptors: MW 371.43, ALogP 3.73, HBA 5, HBD 1, PSA 73.86, QED 0.68
Compound (SMILES): CCCCCC(=O)c1ccc(OCc2cccc(NC(=O)CC(=O)OC)c2)cc1OC
InChIKey: NOHRDMKATYRIJX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro for inhibition of LTB4 (leukotriene B4) production in isolated rat polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 427.5, ALogP 4.54, HBA 6, HBD 1, PSA 90.93, QED 0.23
Compound (SMILES): COC(=O)C(=O)Nc1cccc(COc2ccc(C(C)=O)c(O)c2)c1
InChIKey: WHWAIHZFCGAMMH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro for inhibition of LTB4 (leukotriene B4) production in isolated rat polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 39500 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.34, ALogP 2.29, HBA 6, HBD 2, PSA 101.93, QED 0.49
Compound (SMILES): CCc1ccc(OCc2cccc(NC(=O)CC(=O)OC)c2)cc1OC
InChIKey: JELXSVCIFBWVGW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro for inhibition of LTB4 (leukotriene B4) production in isolated rat polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 357.41, ALogP 3.34, HBA 5, HBD 1, PSA 73.86, QED 0.58
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc1OC
InChIKey: DRRWBCNQOKKKOL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in CD1 mouse whole brain minus cerebellum membranes by liquid scintillation counting
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 344.32, ALogP 2.9, HBA 7, HBD 2, PSA 98.36, QED 0.75
Compound (SMILES): CCNC(=O)C1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)Cc1cccc2ccccc12
InChIKey: APPHLBSAPFGYEX-NKSNMKHQSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16235
Assay: In vivo inhibition of leutenising hormone in rats.
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 1027.24
Compound (SMILES): O=c1ccc2c([nH]1)CCCC2NCCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: ROTFGKJJMRTWBD-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibitory potency against rat serum Butyrylcholinesterase with BW284c51 as AChE inhibitor
Measurement: IC50 = 81.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 500.73, ALogP 7, HBA 4, HBD 3, PSA 69.81, QED 0.22
Compound (SMILES): Cc1nc2ccc(NC(=O)N(C)C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: LNKVMRUZWGLRSF-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vivo inhibitory concentration against Angiotensin II, type 2 of rat midbrain membrane
Measurement: IC50 = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 651.76, ALogP 5.89, HBA 8, HBD 2, PSA 139.7, QED 0.22
Compound (SMILES): Cc1nc2ccc(NC(=O)NC(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: LEMPHOJARYISJD-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vivo inhibitory concentration against Angiotensin II, type 2 of rat midbrain membrane
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 637.73, ALogP 5.55, HBA 8, HBD 3, PSA 148.49, QED 0.21
Compound (SMILES): CCc1nc2ccc(NC(=O)c3ccccn3)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: ARHOSTGQGGKVFS-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vivo inhibitory concentration against Angiotensin II, type 2 of rat midbrain membrane
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 671.75, ALogP 5.92, HBA 9, HBD 2, PSA 149.35, QED 0.18
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CC)nc3ccc(NC(=O)N4CCOCC4)cc3c2=O)c(F)c1
InChIKey: GDHDKBHKLQDVFR-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vivo inhibitory concentration against Angiotensin II, type 2 of rat midbrain membrane
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 665.74, ALogP 4.89, HBA 9, HBD 2, PSA 148.93, QED 0.23
Compound (SMILES): CCCCCC(=O)c1ccc(OCc2cccc(NC(=O)CCC(=O)OC)c2)cc1OC
InChIKey: BKIUXVNODWIVQD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro for inhibition of LTB4 (leukotriene B4) production in isolated rat polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 441.52, ALogP 4.93, HBA 6, HBD 1, PSA 90.93, QED 0.27
Compound (SMILES): COC(=O)CCC(=O)Nc1cccc(COc2ccc(C(C)=O)c(O)c2)c1
InChIKey: ZMDNZHAORHAAFW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro for inhibition of LTB4 (leukotriene B4) production in isolated rat polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 27800 nM (pChEMBL 4.559999942779541)
Descriptors: MW 371.39, ALogP 3.07, HBA 6, HBD 2, PSA 101.93, QED 0.55
Compound (SMILES): COC(=O)CC(=O)Nc1cccc(COc2ccc(C(C)=O)c(O)c2)c1
InChIKey: DOBJOTDRYIQQFO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro for inhibition of LTB4 (leukotriene B4) production in isolated rat polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 357.36, ALogP 2.68, HBA 6, HBD 2, PSA 101.93, QED 0.45
Compound (SMILES): COc1c(C(=O)/C=C/c2ccccc2)c(O)c(OC)c2occc12
InChIKey: YUHVWUKXIRHANR-CMDGGOBGSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition in Kv1.3 expressed in human L929 by patch clamp method
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 324.33, ALogP 4.05, HBA 5, HBD 1, PSA 68.9, QED 0.57
Compound (SMILES): O=C1NCN(c2ccccc2F)C12CCN(C1Cc3cccc4cccc1c34)CC2
InChIKey: TYKQGBBMCQQQOM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 401.49, ALogP 4, HBA 3, HBD 1, PSA 35.58, QED 0.71
Compound (SMILES): COc1c(OC)c(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1OC
InChIKey: UWNUJPINKMRKKR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in CD1 mouse whole brain minus cerebellum membranes by liquid scintillation counting
Measurement: Ki = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.32, ALogP 2.6, HBA 8, HBD 3, PSA 118.59, QED 0.61
Compound (SMILES): CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O)C3(O)C(OC(=O)c2ccc[nH]2)C(O)(C(C)C)C41C
InChIKey: JJSYXNQGLHBRRK-UHFFFAOYSA-N
Target: Ryanodine receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21817
Assay: Inhibitory activity against ryanodine receptor from mouse brain preparation
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 493.55, ALogP -0.19, HBA 9, HBD 7, PSA 172.7, QED 0.28
Compound (SMILES): COc1ccc(C2(OCCN3CCCC(C(=O)O)C3)c3ccccc3-c3ccccc32)cc1
InChIKey: PDWYUQWCERDHRZ-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counter method
Measurement: IC50 = 93325.43 nM (pChEMBL 4.03000020980835)
Descriptors: MW 443.54, ALogP 4.78, HBA 4, HBD 1, PSA 59, QED 0.57
Compound (SMILES): Cc1ccc(CCC[C@H](CP(=O)(O)O)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCc2ccccc2)cc1
InChIKey: PNOAVGXEWQIVLB-IZLXSDGUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of the Gelatinase-A enzyme was determined from purified NSO cells.
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 542.66, ALogP 4.93, HBA 3, HBD 4, PSA 115.73, QED 0.25
Compound (SMILES): COc1ccc(-c2oc3cc(OC)c(O)c(OC)c3c(=O)c2OC)cc1O
InChIKey: VZPASGPLDDVYCL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 374.35, ALogP 2.91, HBA 8, HBD 2, PSA 107.59, QED 0.7
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCc1ccc(C)cc1)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: YZKBLJHHYZDROJ-BDCODIICSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 562.69, ALogP 5.88, HBA 3, HBD 3, PSA 95.5, QED 0.24
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCc1ccc(Br)cc1)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: BOXSOXSFZRZIAF-ZBAATNBSSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 627.56, ALogP 6.34, HBA 3, HBD 3, PSA 95.5, QED 0.2
Compound (SMILES): CC(=O)N(C)CC#CCN(C)C
InChIKey: FPUURHVXHFAVKC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]QNB in genetically transformed mouse cell line (m1C2) transfected with Muscarinic acetylcholine receptor M1
Measurement: IC50 = 87880 nM (pChEMBL 4.059999942779541)
Descriptors: MW 168.24, ALogP 0.03, HBA 2, HBD 0, PSA 23.55, QED 0.54
Compound (SMILES): CCCCc1nc2ccc(NC(=O)N(C)C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: DDCUEFRQMQCTOM-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vivo inhibitory concentration against Angiotensin II, type 2 of rat midbrain membrane
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 693.84, ALogP 6.93, HBA 8, HBD 2, PSA 139.7, QED 0.15
Compound (SMILES): CCCc1nc2ccc(NC(=O)N3CCOCC3)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: WXGFWVAZGIOWBV-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vivo inhibitory concentration against Angiotensin II, type 2 of rat midbrain membrane
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 693.8, ALogP 5.53, HBA 9, HBD 2, PSA 148.93, QED 0.21
Compound (SMILES): COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc(OC)c1OC
InChIKey: MQBFFYQCZCKSBX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 418.4, ALogP 3.22, HBA 9, HBD 1, PSA 105.82, QED 0.62
Compound (SMILES): Oc1nc2cccc(N3CCN(Cc4cc(-c5ccc(F)cc5)ccn4)CC3)c2o1
InChIKey: ZSXXBLKRPFMPGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 404.45, ALogP 4.06, HBA 6, HBD 1, PSA 65.63, QED 0.55
Compound (SMILES): Oc1nc2cccc(N3CCN(Cc4cncc(-c5ccccc5)c4)CC3)c2o1
InChIKey: ZPYBYTJAEKTXBQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 386.45, ALogP 3.92, HBA 6, HBD 1, PSA 65.63, QED 0.57
Compound (SMILES): O=C(O)c1ccc(-c2cc3cccnc3c(-c3ccc4nonc4c3)n2)cc1
InChIKey: IALXIRPKVRUJQO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human Phosphodiesterase 4B from peripheral blood mononuclear cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 368.35, ALogP 4.2, HBA 6, HBD 1, PSA 102, QED 0.51
Compound (SMILES): N#CC(C#N)=C(N)/C(C#N)=C/c1cc(O)c(O)c(O)c1
InChIKey: JKNOYWVMHPMBEL-UNXLUWIOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against EGFR kinase
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 268.23, ALogP 0.97, HBA 7, HBD 4, PSA 158.08, QED 0.35
Compound (SMILES): CCc1nc2ccc(NC(=O)N(C)C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC2CC2)cc1F
InChIKey: RGVQQWBCJAHMTA-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vivo inhibitory concentration against Angiotensin II, type 2 of rat midbrain membrane
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 663.77, ALogP 5.9, HBA 8, HBD 2, PSA 139.7, QED 0.2
Compound (SMILES): Cc1ccc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: RJDSAKRTODCGAU-DGPALRBDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory constant against matrix metalloprotease-2
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 671.86, ALogP 2.8, HBA 7, HBD 6, PSA 196.79, QED 0.1
Compound (SMILES): O=C(C[C@@H](CCCc1ccc(Cl)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCC(=O)NCCC(=O)N1CCOCC1)NO
InChIKey: NGMNLVMLTVTIKU-VPUSJEBWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory constant against matrix metalloprotease-2
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 650.22, ALogP 2.5, HBA 7, HBD 5, PSA 166.17, QED 0.13
Compound (SMILES): COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(OC)c1O
InChIKey: NFSSFGJGSUAWLF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 314.29, ALogP 2.89, HBA 6, HBD 2, PSA 89.13, QED 0.77
Compound (SMILES): CC(C)(C)OC(=O)NCCNC(=O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1
InChIKey: BHQGHWWROTWESK-NTCAYCPXSA-N
Target: Tyrosine-protein kinase transforming protein Abl (SINGLE PROTEIN), Abelson murine leukemia virus
UniProt: P00521
Assay: Inhibition of Abelson murine leukemia virus p60 v-abl
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 491.52, ALogP 2.96, HBA 8, HBD 2, PSA 153.94, QED 0.23
Compound (SMILES): COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)ccc1O
InChIKey: UBZBPKARIHPOEC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in CD1 mouse whole brain minus cerebellum membranes by liquid scintillation counting
Measurement: Ki = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 374.35, ALogP 2.91, HBA 8, HBD 2, PSA 107.59, QED 0.7
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(CCCCN)C1CCC(N(CCc2c[nH]c3ccccc23)C(C)=O)CC1
InChIKey: WGMSKBKPYGRORT-HSYSVOPXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human melanocortin 3 receptor (hMC3R) using [125I]NDP-alpha-MSH as radioligand
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 559.76, ALogP 4.19, HBA 4, HBD 3, PSA 111.53, QED 0.27
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCCNC(=N)N)C1CCC(N(CCc2c[nH]c3ccccc23)C(C)=O)CC1
InChIKey: WFOFJUYRBUEJBI-ARDYHYPTSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human melanocortin 3 receptor (hMC3R) using [125I]NDP-alpha-MSH as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 601.8, ALogP 3.71, HBA 4, HBD 5, PSA 147.41, QED 0.11