lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1
InChIKey: ZJJXGWJIGJFDTL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 445.55, ALogP 2.08, HBA 6, HBD 3, PSA 130.15, QED 0.6
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CCc3ccccc32)C1O.O=C(O)C(F)(F)F
InChIKey: GXAPLVSEUWKRRY-QTINZFDFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human enzyme thrombin
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 528.64, ALogP 0.25, HBA 6, HBD 5, PSA 168.92, QED 0.25
Compound (SMILES): COc1ccc2c(c1)CC[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)N2CC(=O)N[C@H]1CCCN(C(=N)N)C1O.O=C(O)C(F)(F)F
InChIKey: QRQVFZNLSJYBMO-JKWHCSCVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human enzyme thrombin
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 558.66, ALogP 0.26, HBA 7, HBD 5, PSA 178.15, QED 0.23
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCCOc1ccc(C)cc1)CC(=O)NO)C(C)(C)C
InChIKey: HXFIFSALSXGAFS-VQIMIIECSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory potency against human stromelysin, MMP-3
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 421.54, ALogP 2.33, HBA 5, HBD 4, PSA 116.76, QED 0.25
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCCOc1ccccc1)CC(=O)NO)C(C)(C)C
InChIKey: AKPXMDCVGKJBIP-CRAIPNDOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory potency against human stromelysin, MMP-3
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 407.51, ALogP 2.02, HBA 5, HBD 4, PSA 116.76, QED 0.25
Compound (SMILES): CN(CCCN1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1
InChIKey: SAPNXPWPAUFAJU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 418.97, ALogP 5.78, HBA 3, HBD 0, PSA 23.55, QED 0.45
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4ccc(Cl)cn4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: WCWRSOYUXMDNSR-VNXDFUDDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 815.76, ALogP 7.67, HBA 7, HBD 4, PSA 147.99, QED 0.1
Compound (SMILES): CCCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(C(=O)O)c(N)nc3ccccc23)cc1
InChIKey: NDCNSIFWUFOHQO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity against AT1 receptor assessed as inhibition of Ang2-induced rabbit aortic strip contraction
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 465.56, ALogP 5.54, HBA 6, HBD 2, PSA 106.92, QED 0.34
Compound (SMILES): CSc1cccc(-c2ccccc2CCC(=O)NS(=O)(=O)c2cccs2)c1
InChIKey: SEFQFOATCPAKJW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity at human Prostanoid EP2 receptor.
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 417.58, ALogP 4.57, HBA 5, HBD 1, PSA 63.24, QED 0.57
Compound (SMILES): O=C(O)CN1C(=O)c2ccccc2Nc2ccc(OCc3cccc4ccccc34)cc21
InChIKey: QJEJIWLCLJPSNP-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Affinity against ET B receptor
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 424.46, ALogP 5.21, HBA 4, HBD 2, PSA 78.87, QED 0.46
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCC(=O)NCc1ccccc1)CC(=O)NO
InChIKey: ALDQBTGTDJBFBQ-RTWAWAEBSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory potency against human stromelysin, MMP-3
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 468.55, ALogP 1.46, HBA 5, HBD 5, PSA 136.63, QED 0.22
Compound (SMILES): Cc1cc(C)nc(NC(=O)c2cccc(CN3C(=O)N(Cc4cccc(C(=O)Nc5cc(C)cc(C)n5)c4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)c2)c1
InChIKey: LFGJUVNTHXGQFQ-KTKZDIBBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 802.98, ALogP 7.6, HBA 7, HBD 4, PSA 147.99, QED 0.1
Compound (SMILES): CCCCc1nc(CCCC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1
InChIKey: LRZYXWIVLLNUPK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity to angiotensin AT1 receptor
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 415.55, ALogP 4.86, HBA 6, HBD 1, PSA 85.17, QED 0.4
Compound (SMILES): CCCC(=O)NCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: FPIZTGFSDBBQIE-MSOLQXFVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory potency against human stromelysin, MMP-3
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 434.54, ALogP 1.06, HBA 5, HBD 5, PSA 136.63, QED 0.17
Compound (SMILES): C[N+]1(Cc2ccccc2)CCC(CCC(=O)c2ccc3c(c2)OCO3)CC1
InChIKey: MGRJGBMUVSCADJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 366.48, ALogP 4.44, HBA 3, HBD 0, PSA 35.53, QED 0.56
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1
InChIKey: HOUSDILKOJMENG-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P62873
Assay: Inhibition of SIGKAFKILGYPDYD binding to biotinylated Gbeta1gamma2 (unknown origin) incubated for 1 hr by phage ELISA
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 372.43, ALogP 4.21, HBA 5, HBD 4, PSA 118.95, QED 0.42
Compound (SMILES): COc1ccc2cc(C(=O)CCC3CC[N+](C)(Cc4ccccc4)CC3)ccc2c1
InChIKey: HGNLDJVZZAVQMR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human recombinant AChE.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 402.56, ALogP 5.87, HBA 2, HBD 0, PSA 26.3, QED 0.36
Compound (SMILES): CCCN1c2ccccc2C(=O)N(CC(=O)O)c2cc(NCc3cccc4ccccc34)ccc21
InChIKey: SFJAHCMIICUNGP-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Affinity against ET B receptor
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 465.55, ALogP 6.04, HBA 4, HBD 2, PSA 72.88, QED 0.35
Compound (SMILES): O=[N+]([O-])c1ccc(-c2c[nH]c(SCCc3c[nH]cn3)n2)cc1
InChIKey: IYUGRGJBWRTAMV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Histamine H3-antagonist potency on electrically stimulated guinea pig ileum
Measurement: Kd = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 315.36, ALogP 3.04, HBA 5, HBD 2, PSA 100.5, QED 0.41
Compound (SMILES): COc1cc2cc(C(=O)CCC3CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC
InChIKey: SGMCTGDOWCTMEU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro reversal of vecuronium-induced neuromuscular block in guinea pig hemi-diaphragm.
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 438.61, ALogP 5.94, HBA 4, HBD 0, PSA 35.53, QED 0.32
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCNCC1
InChIKey: BZCJAFFUHZRXMP-VFFRCKCKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of Bovine Cathepsin D
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 707.96, ALogP 1.33, HBA 10, HBD 7, PSA 199.01, QED 0.13
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)c1csc(N)n1
InChIKey: PZESREMCLYKFKF-XLZVNLJPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of Bovine Cathepsin D
Measurement: IC50 = 85.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 694.92, ALogP 1.88, HBA 10, HBD 6, PSA 196.21, QED 0.15
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CP(=O)(O)O)c1ccccc1
InChIKey: UFPWVIGWXJVEAI-RNXDMLAYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Evaluated for inhibition of cholecystokinin type A receptor by displacing [125I]bolton hunter CCK-8 radioligand in the rat pancreas
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 636.69, ALogP 4.17, HBA 5, HBD 6, PSA 169.85, QED 0.17
Compound (SMILES): C[N+]1(Cc2ccccc2)CCC(CCC(=O)c2ccc3c(c2)CCCCO3)CC1
InChIKey: XNXQIZLRSMQRTH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 392.56, ALogP 5.42, HBA 2, HBD 0, PSA 26.3, QED 0.48
Compound (SMILES): CCNC(C)Cc1cccc(C(F)(F)F)c1
InChIKey: DBGIVFWFUFKIQN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Activity at SERT in rat synaptosomes assessed as release of [3H]HT after 5 mins by liquid scintillation counting method
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 231.26, ALogP 3.25, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CCCN1c2ccccc2C(=O)N(CC(=O)O)c2cc(Cc3c[nH]c4ccccc34)ccc21
InChIKey: IVZAYUAZBDJOED-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Affinity against ET B receptor
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 439.52, ALogP 5.35, HBA 3, HBD 2, PSA 76.64, QED 0.42
Compound (SMILES): O=C1C=C(O)C(=O)C(c2c[nH]c3cc(Cl)ccc23)=C1O
InChIKey: MUHQUBNBSBFKRL-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Eight point inhibitory concentration against Cell division cycle 25B was determined
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 289.67, ALogP 2.68, HBA 4, HBD 3, PSA 90.39, QED 0.7
Compound (SMILES): COc1cc2cc(C(=O)CCc3cc[n+](Cc4ccccc4)cc3)sc2cc1OC
InChIKey: BMJHCSGGVPNGEK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro reversal of vecuronium-induced block in isolated guinea pig hemi-diaphragm.
Measurement: EC50 = 99 nM (pChEMBL 7)
Descriptors: MW 418.54, ALogP 5.07, HBA 4, HBD 0, PSA 39.41, QED 0.3
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ZEXLJFNSKAHNFH-SYKYGTKKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibitory activity against [3H]DAMGO binding to Opioid receptor mu 1 in rat brain membranes
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 610.72, ALogP 1.67, HBA 6, HBD 6, PSA 183.64, QED 0.14
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: RKLMJYJBGYXOFV-ZBBOUCKSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibitory activity against [3H]DAMGO binding to Opioid receptor mu 1 in rat brain membranes
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 624.74, ALogP 2.06, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CN2C(=O)C(NS(=O)(=O)Cc3ccccc3)Cc3ccccc32)C1O.O=C(O)C(F)(F)F
InChIKey: WJZPEXRWYUCJNG-SEXYMNOQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human enzyme thrombin
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 514.61, ALogP -0.14, HBA 6, HBD 5, PSA 168.92, QED 0.25
Compound (SMILES): COc1ccccc1N1CCN(CCCc2ccc3c(c2)sc(=O)n3CCN2CCC(C(=O)c3ccc(F)cc3)CC2)CC1
InChIKey: LZVZRPUWGPOYBB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor in rat cortex using [3H]ketanserin
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 616.8, ALogP 5.56, HBA 8, HBD 0, PSA 58.02, QED 0.21
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)sc3cc(CCCCN4CCN(c5cccc(C(F)(F)F)c5)CC4)ccc32)CC1
InChIKey: QUYWOUGBIFGWJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor in rat cortex using [3H]ketanserin
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 668.8, ALogP 6.96, HBA 7, HBD 0, PSA 48.79, QED 0.1
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCOCc1ccccc1)CC(=O)NO
InChIKey: IYJLBIPCLHKYKU-YADHBBJMSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory potency against human stromelysin, MMP-3
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 455.56, ALogP 2.36, HBA 5, HBD 4, PSA 116.76, QED 0.2
Compound (SMILES): COc1ccc(Cn2nc(-c3cccs3)c(Cc3cc4c(cc3Cl)OCO4)c2C(=O)O)c(OCC(=O)O)c1
InChIKey: QIYHWGPUOYCTPJ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro binding affinity to endothelin B receptor in rat cerebellum
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 556.98, ALogP 4.8, HBA 9, HBD 2, PSA 129.34, QED 0.28
Compound (SMILES): O=C(O)COc1ccccc1Cn1nc(-c2cccs2)c(Cc2cc3c(cc2Cl)OCO3)c1C(=O)O
InChIKey: JLERAZZBMUMEDZ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro binding affinity to endothelin B receptor in rat cerebellum
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 526.95, ALogP 4.79, HBA 8, HBD 2, PSA 120.11, QED 0.32
Compound (SMILES): Fc1ccc([C@H]2CC3CCC(N3)[C@H]2COc2ccc3c(c2)OCO3)cc1
InChIKey: HAHQKXHPHSTOFJ-BEVRRMAYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428(0.5 nM) from Dopamine transporter
Measurement: IC50 = 835 nM (pChEMBL 6.079999923706055)
Descriptors: MW 355.41, ALogP 3.86, HBA 4, HBD 1, PSA 39.72, QED 0.9
Compound (SMILES): C[N+]1(Cc2ccccc2)CCC(CCC(=O)c2ccc3c(c2)CCO3)CC1
InChIKey: XHKYPQJDZKCEOF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro reversal of vecuronium-induced neuromuscular block in guinea pig hemi-diaphragm.
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 364.51, ALogP 4.64, HBA 2, HBD 0, PSA 26.3, QED 0.55
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
InChIKey: ZJDRDAKKIABCDV-STVCLKQXSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of Bovine Cathepsin D
Measurement: IC50 = 51800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 676.88, ALogP 1.44, HBA 8, HBD 6, PSA 185.98, QED 0.15
Compound (SMILES): CCOC(=O)C(F)(F)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
InChIKey: ZEYSVLZKQXCERB-GSDHBNRESA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of Bovine Cathepsin D
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 742.87, ALogP 1.75, HBA 11, HBD 4, PSA 199.12, QED 0.14
Compound (SMILES): Nc1nc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)N2CCOCC2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(F)(F)C(=O)NCCN2CCOCC2)cs1
InChIKey: AWFZFBWKAUOZBA-XHPANXIASA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of Bovine Cathepsin D
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 829.01, ALogP 0.43, HBA 12, HBD 6, PSA 217.55, QED 0.11
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCOc1ccccc1)CC(=O)NO
InChIKey: ABOVSYRJLZIGMD-CTNGQTDRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory potency against human fibroblast collagenase, MMP-1
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 441.53, ALogP 2.22, HBA 5, HBD 4, PSA 116.76, QED 0.22
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCCOCc1ccccc1)CC(=O)NO
InChIKey: QSONFBZTWRVCKO-PKTZIBPZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory potency against human stromelysin, MMP-3
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 469.58, ALogP 2.75, HBA 5, HBD 4, PSA 116.76, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OC(F)(C(=O)O)C(=O)O)cc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O
InChIKey: UMZCEHLFSSRZFD-FSEITFBQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human Protein-tyrosine phosphatase 1B expressed in Escherichia coli BL21 (DE3) cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 854.89, ALogP 4.37, HBA 10, HBD 6, PSA 249.75, QED 0.05
Compound (SMILES): CCCCc1nn(Cc2ccc3ccccc3c2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ASSQJXCGYVVNGG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]angiotensin-II binding to the angiotensin II receptor type 1 in rat uterine membranes
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 515.62, ALogP 5.48, HBA 7, HBD 1, PSA 94.28, QED 0.28
Compound (SMILES): CCCCc1nn(Cc2cccc3ccccc23)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: FLXRPKSXQBOIGE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 515.62, ALogP 5.48, HBA 7, HBD 1, PSA 94.28, QED 0.28
Compound (SMILES): O[C@@H]1CCN(Cc2cccc(I)c2)C[C@H]1N1CCC2(CCc3ccccc32)CC1
InChIKey: SKMFMSUPYCIHLQ-DNQXCXABSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma-1 binding assay was done in guinea pig membranes by labeling the binding site with [3H](+)-pentazocine
Measurement: Ki = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 502.44, ALogP 4.21, HBA 3, HBD 1, PSA 26.71, QED 0.64
Compound (SMILES): CONC(=O)CCC(=O)N[C@H](CNC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3)c1ccccc1
InChIKey: XRAQYXXVWRWJBR-BGIQMXKESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Evaluated for inhibition of cholecystokinin type A receptor by displacing [125I]bolton hunter CCK-8 radioligand in the rat pancreas
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 643.79, ALogP 4.45, HBA 6, HBD 5, PSA 150.65, QED 0.17
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CSc1ccccc1O)c1ccccc1
InChIKey: ALGWEUYDYJLGAZ-STQGUAIYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Evaluated for inhibition of cholecystokinin type A receptor by displacing [125I]bolton hunter CCK-8 radioligand in the rat pancreas
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 680.87, ALogP 6.49, HBA 6, HBD 5, PSA 132.55, QED 0.11
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CCNC(=O)C(F)(F)F)c1ccccc1
InChIKey: WMOBXDNVCGRSLN-GIIBWMQBSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Evaluated for inhibition of cholecystokinin type A receptor by displacing [125I]bolton hunter CCK-8 radioligand in the rat pancreas
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 681.76, ALogP 5.06, HBA 5, HBD 5, PSA 141.42, QED 0.18
Compound (SMILES): COCC[n+]1ccc(CCC(=O)c2cc3cc(OC)c(OC)cc3s2)cc1
InChIKey: JWNJPWFLZOKDSC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro reversal of vecuronium-induced block in isolated guinea pig hemi-diaphragm.
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 386.49, ALogP 3.67, HBA 5, HBD 0, PSA 48.64, QED 0.42
Compound (SMILES): O=C(O)c1c(Cc2cc3c(cc2Cl)OCO3)c(-c2cccs2)nn1CC1CCCC(C(=O)O)C1
InChIKey: BJMVDHLIEILKHD-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro binding affinity to endothelin B receptor in rat cerebellum
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 502.98, ALogP 5.17, HBA 7, HBD 2, PSA 110.88, QED 0.46
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(-c3nn[nH]n3)cnc3ccccc23)cc1
InChIKey: PAHUVVNSHGPBOR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity against AT1 receptor assessed as inhibition of Ang2-induced rabbit aortic strip contraction
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 460.55, ALogP 5.05, HBA 7, HBD 1, PSA 98.06, QED 0.39
Compound (SMILES): CC(C)Nc1nc(O)c2ccccc2n1
InChIKey: JCLGYNXSEHOBFP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 203.25, ALogP 2.16, HBA 4, HBD 2, PSA 58.04, QED 0.78
Compound (SMILES): Cc1cccc(OCCCOc2ccc(-c3ccccc3CC(C)C(=O)NS(=O)(=O)c3cccs3)cc2)c1
InChIKey: CCCNLSVRJPFWGZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity at human Prostanoid EP2 receptor.
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 549.71, ALogP 6.26, HBA 6, HBD 1, PSA 81.7, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OCC(=O)O)c(C(=O)O)c1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O
InChIKey: SVHAWTJECMLZDA-FSEITFBQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human Protein-tyrosine phosphatase 1B expressed in Escherichia coli BL21 (DE3) cells
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 836.9, ALogP 4.32, HBA 10, HBD 6, PSA 249.75, QED 0.06
Compound (SMILES): Nc1nc(NCCC2=CCCCC2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: SLUGAKUMOFIJEH-IKYDMHQPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Concentration required for 50% inhibition of [3H]-CHA binding on rat brain adenosine A1 receptor
Measurement: IC50 = 2692 nM (pChEMBL 5.570000171661377)
Descriptors: MW 390.44, ALogP 0.32, HBA 10, HBD 5, PSA 151.57, QED 0.44
Compound (SMILES): Nc1nc(NCCC2CCCCC2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: KVFIFVMFYLZJBZ-IKYDMHQPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Concentration required for 50% inhibition of [3H]-CHA binding on rat brain adenosine A1 receptor
Measurement: IC50 = 11748 nM (pChEMBL 4.929999828338623)
Descriptors: MW 392.46, ALogP 0.4, HBA 10, HBD 5, PSA 151.57, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2ccc3c(c2)oc(=O)n3CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)CC1
InChIKey: IVSRQATZVDQHTP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor in rat cortex using [3H]ketanserin
Measurement: Ki = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 692.85, ALogP 7.62, HBA 7, HBD 0, PSA 54.09, QED 0.13
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCCOc1ccc(OC)cc1)CC(=O)NO)C(C)(C)C
InChIKey: UDRLJELCMCGPPH-DNVCBOLYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory potency against human stromelysin, MMP-3
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 437.54, ALogP 2.03, HBA 6, HBD 4, PSA 125.99, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OCC(=O)O)c(OCC(=O)O)c1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O
InChIKey: MAPBVJIJEUUVAM-FSEITFBQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human Protein-tyrosine phosphatase 1B expressed in Escherichia coli BL21 (DE3) cells
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 866.92, ALogP 4.09, HBA 11, HBD 6, PSA 258.98, QED 0.06
Compound (SMILES): Cc1ncsc1CCCl
InChIKey: PCLITLDOTJTVDJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 161.66, ALogP 2.23, HBA 2, HBD 0, PSA 12.89, QED 0.61
Compound (SMILES): CN(C)CCc1c[nH]c(-c2cccc(C(F)(F)F)c2)n1
InChIKey: GOHPIKDATUAMSC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Compound was tested for the contractile effects antagonized by mepyramine (1-1000 nM) against Histamine H1 receptor of guinea pig aorta.
Measurement: Kd = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 283.3, ALogP 3.2, HBA 2, HBD 1, PSA 31.92, QED 0.93
Compound (SMILES): N#CCNC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)NCC#N)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: MXFDAKCCGMVOPP-NWJWHWDBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease
Measurement: Ki = 0.063 nM (pChEMBL 10.199999809265137)
Descriptors: MW 670.77, ALogP 3.58, HBA 7, HBD 4, PSA 169.79, QED 0.17
Compound (SMILES): O=C(NCC(F)(F)F)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)NCC(F)(F)F)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: UVWWXOZKXJOILJ-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 756.74, ALogP 5.65, HBA 5, HBD 4, PSA 122.21, QED 0.14
Compound (SMILES): CC(C)NC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)NC(C)C)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: YYTCBCZEWNZXGE-RNATXAOGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 676.86, ALogP 5.35, HBA 5, HBD 4, PSA 122.21, QED 0.16
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCCOc1ccc(Cl)c(Cl)c1)CC(=O)NO)C(C)(C)C
InChIKey: JTNPIFRUAXRHGD-FZKQIMNGSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory potency against human stromelysin, MMP-3
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 476.4, ALogP 3.33, HBA 5, HBD 4, PSA 116.76, QED 0.22
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: ALLCKKBLFVTNDT-CUUBPCRASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity was assessed using competitive binding assay labeled with [3H]- DAGO (1.28 nM) for Opioid receptor mu 1
Measurement: Ki = 4544 nM (pChEMBL 5.340000152587891)
Descriptors: MW 706.8, ALogP -2.5, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCCOc1cccc(OC)c1)CC(=O)NO)C(C)(C)C
InChIKey: UIQVQDGRTFCYRY-DNVCBOLYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory potency against human stromelysin, MMP-3
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 437.54, ALogP 2.03, HBA 6, HBD 4, PSA 125.99, QED 0.23
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCCOc1cccc(Cl)c1)CC(=O)NO)C(C)(C)C
InChIKey: KVGBDBGJVRTGTB-RDTXWAMCSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory potency against human stromelysin, MMP-3
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 441.96, ALogP 2.68, HBA 5, HBD 4, PSA 116.76, QED 0.24
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCCOc1ccc(F)cc1)CC(=O)NO)C(C)(C)C
InChIKey: LNSULHYVZXTWFG-RDTXWAMCSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory potency against human stromelysin, MMP-3
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 425.5, ALogP 2.16, HBA 5, HBD 4, PSA 116.76, QED 0.25
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCCOc1ccc(Cl)cc1)CC(=O)NO)C(C)(C)C
InChIKey: DZZFIOQATPLRLB-RDTXWAMCSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory potency against human stromelysin, MMP-3
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 441.96, ALogP 2.68, HBA 5, HBD 4, PSA 116.76, QED 0.24
Compound (SMILES): CC(C)(C)NC[C@@H](O)COc1ccccc1C1CCCC1
InChIKey: KQXKVJAGOJTNJS-OAHLLOKOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 291.44, ALogP 3.47, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): CC(C)(C)NC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)NC(C)(C)C)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: AJLWKZXUZZZONU-RNATXAOGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 704.91, ALogP 6.13, HBA 5, HBD 4, PSA 122.21, QED 0.16
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)ccc2n1
InChIKey: DOZGFBDFGIPWCL-RUDMXATFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 125I-[Phe13,Tyr19]-MCH from human MCH-R1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 371.36, ALogP 4.8, HBA 3, HBD 2, PSA 68.01, QED 0.65
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: LCLFYHFMFBUWGU-MQTJQPALSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity was assessed using competitive binding assay labeled with [3H]- DAGO (1.28 nM) for Opioid receptor mu 1
Measurement: Ki = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 692.77, ALogP -2.89, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)CCc3ccccc3)ccc2n1
InChIKey: CANDCUWSRJILKW-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.38, ALogP 3.7, HBA 3, HBD 2, PSA 68.01, QED 0.77
Compound (SMILES): O[C@@H]1CCN(Cc2ccc(F)cc2)C[C@H]1N1CCC2(CCc3ccccc32)CC1
InChIKey: BXJUXLMPTUNFRY-DNQXCXABSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma-1 binding assay was done in guinea pig membranes by labeling the binding site with [3H](+)-pentazocine
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 394.53, ALogP 3.74, HBA 3, HBD 1, PSA 26.71, QED 0.86
Compound (SMILES): CCNCCc1c[nH]c(-c2cccc(C(F)(F)F)c2)n1
InChIKey: WJZBYEVCVWBYMY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Compound was tested for the agonist activity against histamine H3 receptor of guinea pig ileum
Measurement: Kd = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 283.3, ALogP 3.25, HBA 2, HBD 2, PSA 40.71, QED 0.83
Compound (SMILES): CNCCc1c[nH]c(-c2cccc(Br)c2)n1
InChIKey: NQRXNALEAZSQLF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Compound was tested for the contractile effects antagonized by mepyramine (1-1000 nM) against Histamine H1 receptor of guinea pig aorta.
Measurement: Kd = 0.9772 nM (pChEMBL 9.010000228881836)
Descriptors: MW 280.17, ALogP 2.6, HBA 2, HBD 2, PSA 40.71, QED 0.9
Compound (SMILES): CONC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)NOC)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: PNRNVSUAECQBDO-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 652.75, ALogP 3.65, HBA 7, HBD 4, PSA 140.67, QED 0.17
Compound (SMILES): O=C(NO)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)NO)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: SDULFQOGIXPXRD-ZRTHHSRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 624.69, ALogP 3.31, HBA 7, HBD 6, PSA 162.67, QED 0.12
Compound (SMILES): CCCCCCCCC/C=C/CC1CC(=O)OC1=O
InChIKey: UYCICMIUKYEYEU-ZHACJKMWSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 266.38, ALogP 4.16, HBA 3, HBD 0, PSA 43.37, QED 0.26
Compound (SMILES): O[C@@H]1CCCC[C@H]1N1CCC2(CCc3ccccc32)CC1
InChIKey: OZRJHGKKLPXGID-QZTJIDSGSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma-1 binding assay was done in guinea pig membranes by labeling the binding site with [3H](+)-pentazocine
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 285.43, ALogP 3.27, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2ccc3c(c2)COC(=O)N3CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)CC1
InChIKey: KJJPRLXHLHFGRW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor in rat cortex using [3H]ketanserin
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 706.88, ALogP 8.17, HBA 6, HBD 0, PSA 48.49, QED 0.14
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2ccc3c(c2)sc(=O)n3CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)CC1
InChIKey: WOHUDPBPWKPSAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor in rat cortex using [3H]ketanserin
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 708.92, ALogP 8.09, HBA 7, HBD 0, PSA 40.95, QED 0.12
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2ccc3c(c2)oc(=O)n3CCN2CCC(C(=O)c3ccc(F)cc3)CC2)CC1
InChIKey: SMKCWLRQAIMCBO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor in rat cortex using [3H]ketanserin
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 614.76, ALogP 5.48, HBA 8, HBD 0, PSA 71.16, QED 0.15
Compound (SMILES): CCCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: VRBPVOFTDKMURN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Sar1,Ile8-Ang2 from AT1 receptor in Wistar rat hepatic membrane
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 423.52, ALogP 4.9, HBA 6, HBD 1, PSA 85.17, QED 0.42
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)O
InChIKey: JIFGFHCNSVBRAC-OBWLXNIXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity was assessed using competitive binding assay labeled with [3H]- DAGO (1.28 nM) for Opioid receptor mu 1
Measurement: Ki = 4.48 nM (pChEMBL 8.350000381469727)
Descriptors: MW 739.87, ALogP -0.13, HBA 9, HBD 9, PSA 258.15, QED 0.09
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCCCOc1ccc(Cl)cc1)CC(=O)NO)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: HXQYFGDVXCVBKX-CJFMBICVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory potency against human stromelysin, MMP-3
Measurement: Ki < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 611.16, ALogP 2.94, HBA 7, HBD 5, PSA 176.92, QED 0.12
Compound (SMILES): CCCCCc1ccc(OCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)NC)C(C)(C)C)cc1
InChIKey: AILNNKVMFUWMQL-NFBKMPQASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory potency against human fibroblast collagenase, MMP-1
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 477.65, ALogP 3.76, HBA 5, HBD 4, PSA 116.76, QED 0.17
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CCC(=O)O)c1ccccc1
InChIKey: FVQSSYMRZKLFDR-NJHUKAMJSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Evaluated for inhibition of cholecystokinin type A receptor by displacing [125I]bolton hunter CCK-8 radioligand in the rat pancreas
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 614.74, ALogP 4.86, HBA 5, HBD 5, PSA 149.62, QED 0.2
Compound (SMILES): CN(C)CCc1c[nH]c(-c2cccc(Br)c2)n1
InChIKey: VLYOQBNASITWKA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Compound was tested for the contractile effects antagonized by mepyramine (1-1000 nM) against Histamine H1 receptor of guinea pig aorta.
Measurement: Kd = 1.148 nM (pChEMBL 8.9399995803833)
Descriptors: MW 294.2, ALogP 2.94, HBA 2, HBD 1, PSA 31.92, QED 0.94
Compound (SMILES): O=C(O)CCCCCCCOc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccc(NC(=O)c4cccs4)cc3)[nH]c2=O)cc1
InChIKey: QWSPAZWVAYSFKE-DQIQZUARSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Tissue plasminogen activator generation in plasmin was evaluated by measuring the ability to inhibit Plasminogen activator inhibitor-1 through fibrin plate assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 573.67, ALogP 3.84, HBA 6, HBD 4, PSA 141.35, QED 0.18
Compound (SMILES): CCOc1ccc(C[C@@H]2NC(=O)CC3(CCCCC3)SSC[C@@H](C(=O)N(C)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: XDGHQNNQRUGCLN-JPRYDEJLSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Bos taurus
UniProt: P48044
Assay: Inhibition of radioligand [3H]AVP binding to V2 receptor in bovine kidney inner medulla membrane
Measurement: Kd = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1139.37
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: LCLFYHFMFBUWGU-PAUZGUQESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity was assessed using competitive binding assay labeled with [3H]- DAGO (1.28 nM) for Opioid receptor mu 1
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 692.77, ALogP -2.89, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): Cc1ccnc(NC(=O)c2cccc(CN3C(=O)N(Cc4cccc(C(=O)Nc5nccc(C)n5)c4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)c2)n1
InChIKey: JMNLVMWRVGPARO-WESAGZJESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 776.9, ALogP 5.77, HBA 9, HBD 4, PSA 173.77, QED 0.12
Compound (SMILES): Cc1cccnc1NC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4ncccc4C)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: QKUZOQWGKMBGSS-GLGKVNTQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 774.92, ALogP 6.98, HBA 7, HBD 4, PSA 147.99, QED 0.1
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)sc3cc(CCCCN4CCOCC4)ccc32)CC1
InChIKey: NSPAPURIGJZYJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor in rat cortex using [3H]ketanserin
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 525.69, ALogP 4.45, HBA 7, HBD 0, PSA 54.78, QED 0.29
Compound (SMILES): Cc1cc(Nc2nc3ccc(C(=O)Nc4c(C)cccc4Cl)cc3s2)nc(NCCO)n1
InChIKey: TVNZRDDQMBWCDE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 468.97, ALogP 4.76, HBA 8, HBD 4, PSA 112.06, QED 0.31
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: CRKLJDSSQSUXJQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of the specific binding ligand [125I]Sar1,Ile8-AII from Angiotensin II receptor, type 1 in rabbit aorta membrane.
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 385.47, ALogP 5.02, HBA 4, HBD 1, PSA 68.01, QED 0.52
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCCCOc1ccccc1)CC(=O)NO)C(=O)NCCC(=O)O
InChIKey: KWXOWVYUSBDBIB-OXQOHEQNSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory potency against human stromelysin, MMP-3
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 465.55, ALogP 1.87, HBA 6, HBD 5, PSA 154.06, QED 0.16
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCCCOc1ccc(Cl)cc1)CC(=O)NO)C(=O)NCCc1ccccn1
InChIKey: AJPFDJXQTUJCCW-NTKDMRAZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory potency against human stromelysin, MMP-3
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 533.07, ALogP 3.69, HBA 6, HBD 4, PSA 129.65, QED 0.17
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCCCOc1ccc(Cl)cc1)CC(=O)NO)C(=O)NCCc1ccccc1
InChIKey: BNESXKYVXODIPJ-PXDATVDWSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory potency against human stromelysin, MMP-3
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 532.08, ALogP 4.29, HBA 5, HBD 4, PSA 116.76, QED 0.16
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)/C=C/c3ccccc3Cl)ccc2n1
InChIKey: MLKVGBZASWPPOU-RMKNXTFCSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.81, ALogP 4.43, HBA 3, HBD 2, PSA 68.01, QED 0.69
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCCCOc1ccc(Cl)cc1)CC(=O)NO)C(=O)NCCN1CCCC1
InChIKey: RLERLGNKRGQTKW-AUSIDOKSSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory potency against human stromelysin, MMP-3
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 525.09, ALogP 3.14, HBA 6, HBD 4, PSA 120, QED 0.17
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](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: XUMJJSAQQCTKAO-LAJITBNKSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Effective concentration against Endothelin B receptor from rat cerebellum
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 924.11, ALogP 4.17, HBA 8, HBD 9, PSA 264.99, QED 0.05
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]c2ccccc12)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: ZYNCQGUPXUKGPO-VXEKNHJASA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Effective concentration against Endothelin B receptor from rat cerebellum
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 887.05, ALogP 3.06, HBA 8, HBD 10, PSA 280.78, QED 0.05
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](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)CC
InChIKey: QXIDYPVHAGHZKK-BKUMABEESA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Effective concentration against Endothelin B receptor from rat cerebellum
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 901.07, ALogP 3.39, HBA 9, HBD 9, PSA 269.43, QED 0.06
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)O)C(C)C)C(=O)O
InChIKey: BNEIPTFKHBHJBM-XKNFJVFFSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: In vitro binding affinity at Bombesin BB2 receptor in the presence of [125I]-[Tyr] bombesin.
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 2860.41
Compound (SMILES): O[C@@H]1Cc2ccccc2C[C@H]1N1CCC2(CCc3ccccc32)CC1
InChIKey: SFYGCLVHZQJRQJ-FGZHOGPDSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: In vitro binding affinity to vesamicol receptor using [3H]vesamicol.
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 333.47, ALogP 3.49, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): COc1ccc2c(c1)CC[C@H](NS(=O)(=O)c1ccc3ccccc3c1)C(=O)N2CC(=O)N[C@H]1CCCN(C(=N)N)C1O.O=C(O)C(F)(F)F
InChIKey: WWIMZENQUQRJPI-ZKCYSUMQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against by human enzyme thrombin
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 594.69, ALogP 1.27, HBA 7, HBD 5, PSA 178.15, QED 0.2