lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)CC2(CCCCC2)SSC[C@H](C(=O)N2CCC[C@H]2C(=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](Cc2ccccc2)NC(=O)[C@@H]1Cc1ccc(O)cc1
InChIKey: IJPOCNNFPYKTHF-PDBPWWFNSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: In vitro activity for the anti-oxytocic activity with out Mg2+.
Measurement: Kd = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 1151.38
Compound (SMILES): CCN1C(=O)CC2(CCCCC2)SSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1Cc1ccc(O)cc1
InChIKey: WRLMWYFBMVMVFC-PKHBWAHDSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: In vitro activity for the anti-oxytocic activity with out Mg2+.
Measurement: Kd = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 1136.41
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CC2(CCCCC2)SSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: AUPQOJCSCYBFTO-MJQIKENPSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: In vitro activity for the anti-oxytocic activity with out Mg2+.
Measurement: Kd = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 1092.36
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CC2(CCCCC2)SSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: FEIVHZFHJGKMRY-JTFGDAGXSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Anti-vasopressor activity at V1a receptor
Measurement: Kd = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 1075.33
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](NC(=O)CCC(=O)N[C@H]2CC[C@@]4(O)[C@H]6Cc7ccc(O)c8c7[C@@]4(CCN6C)[C@H]2O8)CC[C@@]3(O)[C@H]1C5
InChIKey: OKLLEUZELZAWAK-LUCXWYPQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]EK from Opioid receptor delta 1 in guinea pig brain membrane
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 686.81, ALogP 1.12, HBA 10, HBD 6, PSA 164.06, QED 0.27
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)CCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@H]2CC[C@@]4(O)[C@H]6Cc7ccc(O)c8c7[C@@]4(CCN6C)[C@H]2O8)CC[C@@]3(O)[C@H]1C5
InChIKey: MJOCGEXOFUSVFI-NONKYBIZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]EK from Opioid receptor delta 1 in guinea pig brain membrane
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1029.12
Compound (SMILES): O=C(CCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: DRILWGIBBBJTRW-HFKKUJIFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]EK from Opioid receptor delta 1 in guinea pig brain membrane
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 766.94, ALogP 2.68, HBA 10, HBD 6, PSA 164.06, QED 0.22
Compound (SMILES): O=C(CCC(=O)NCC(=O)NCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)NCC(=O)NCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: XQVPPJLZOSQCEL-ZGEYVBPXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]EK from Opioid receptor delta 1 in guinea pig brain membrane
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 995.14, ALogP -0.86, HBA 14, HBD 10, PSA 280.46, QED 0.09
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](NC(=O)CNC(=O)CNC(=O)CCC(=O)NCC(=O)NCC(=O)N[C@H]2CC[C@@]4(O)[C@H]6Cc7ccc(O)c8c7[C@@]4(CCN6C)[C@H]2O8)CC[C@@]3(O)[C@H]1C5
InChIKey: OTMKLHUGNDKIGO-RNVSZQATSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]EK from Opioid receptor delta 1 in guinea pig brain membrane
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 915.01, ALogP -2.42, HBA 14, HBD 10, PSA 280.46, QED 0.1
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](NC(=O)CNC(=O)CCC(=O)NCC(=O)N[C@H]2CC[C@@]4(O)[C@H]6Cc7ccc(O)c8c7[C@@]4(CCN6C)[C@H]2O8)CC[C@@]3(O)[C@H]1C5
InChIKey: RCPCDUXOVQUCRE-KKQGWIDKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]EK from Opioid receptor delta 1 in guinea pig brain membrane
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 800.91, ALogP -0.65, HBA 12, HBD 8, PSA 222.26, QED 0.16
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2[C@H](NC(=O)CCC(=O)N[C@@H]2CC[C@]4(O)[C@H]6Cc7ccc(O)c8c7[C@@]4(CCN6C)[C@@H]2O8)CC[C@]3(O)[C@H]1C5
InChIKey: OKLLEUZELZAWAK-NEAPMADJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]EK from Opioid receptor delta 1 in guinea pig brain membrane
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 686.81, ALogP 1.12, HBA 10, HBD 6, PSA 164.06, QED 0.27
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2[C@H](NC(=O)CNC(=O)CCC(=O)NCC(=O)N[C@@H]2CC[C@]4(O)[C@H]6Cc7ccc(O)c8c7[C@@]4(CCN6C)[C@@H]2O8)CC[C@]3(O)[C@H]1C5
InChIKey: RCPCDUXOVQUCRE-POQSWIGPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]EK from Opioid receptor delta 1 in guinea pig brain membrane
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 800.91, ALogP -0.65, HBA 12, HBD 8, PSA 222.26, QED 0.16
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2[C@H](NC(=O)CNC(=O)CNC(=O)CCC(=O)NCC(=O)NCC(=O)N[C@@H]2CC[C@]4(O)[C@H]6Cc7ccc(O)c8c7[C@@]4(CCN6C)[C@@H]2O8)CC[C@]3(O)[C@H]1C5
InChIKey: OTMKLHUGNDKIGO-JVQCECJISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was tested for binding affinity against delta opioid receptor in guinea pig brain membrane using [3H]EK as the radioligand
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 915.01, ALogP -2.42, HBA 14, HBD 10, PSA 280.46, QED 0.1
Compound (SMILES): O=C(CCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)NCC(=O)NCC(=O)NCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: UDHTWZXFBYIWTM-XOOJMYLJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]EK from Opioid receptor delta 1 in guinea pig brain membrane
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 1109.25
Compound (SMILES): O=C(CCC(=O)NCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)NCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: QPJFKKPNQYPLLJ-ZYZKUBIXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]EK from Opioid receptor delta 1 in guinea pig brain membrane
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 881.04, ALogP 0.91, HBA 12, HBD 8, PSA 222.26, QED 0.14
Compound (SMILES): CC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIKey: WZKKHNQPRSDJFT-UPQOXJCWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]EK from Opioid receptor delta 1 in guinea pig brain membrane
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 344.41, ALogP 0.68, HBA 5, HBD 3, PSA 82.03, QED 0.7
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)CCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H]2CC[C@]4(O)[C@H]6Cc7ccc(O)c8c7[C@@]4(CCN6C)[C@@H]2O8)CC[C@]3(O)[C@H]1C5
InChIKey: MJOCGEXOFUSVFI-JUMBBZLSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]EK from Opioid receptor delta 1 in guinea pig brain membrane
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 1029.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1cccc2ccccc12)C(=O)NCc1ccccn1
InChIKey: ZTKCGLWIXHAITR-JIFWBGJESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in 5%DMSO
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 812.02, ALogP 4.36, HBA 9, HBD 7, PSA 207.66, QED 0.06
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIKey: QWAXKHKRTORLEM-RAJLFYKPSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against HIV-2 protease
Measurement: Ki <= 0.12 nM (pChEMBL 9.920999526977539)
Descriptors: MW 670.86, ALogP 3.09, HBA 7, HBD 5, PSA 166.75, QED 0.2
Compound (SMILES): CC#CCOc1ccc([S@+]([O-])[C@H](CCCCCC)C(=O)NO)cc1
InChIKey: RBRFAUFMZOIMMS-OSPHWJPCSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 351.47, ALogP 3.04, HBA 4, HBD 2, PSA 81.62, QED 0.22
Compound (SMILES): Cc1cc2c(cc1/C(=N\O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: ZDSBRLPUWAHPHO-GFMRDNFCSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-gamma in baculoviral system, by using 5 nM [3H]targretin in a competitive binding assay
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 365.47, ALogP 5.27, HBA 3, HBD 2, PSA 69.89, QED 0.44
Compound (SMILES): CN1CC[C@]2(c3cccc(O)c3)CC(=O)/C(=C/c3ccccc3)[C@H]1C2
InChIKey: YVMTWTZIAIUURI-VQSNLYSRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of radioligand [3H]DADLE binding to rat brain delta receptor
Measurement: Ki = 734.7 nM (pChEMBL 6.130000114440918)
Descriptors: MW 333.43, ALogP 3.78, HBA 3, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): CS(=O)(=O)Nc1cccc2c1CCC=C2c1c[nH]cn1
InChIKey: JIJRXPOQLAUOTO-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity towards alpha-1D adrenergic receptor of rat clone in radioligand binding assay
Measurement: Ki = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 289.36, ALogP 2.16, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): CCN(CC)C(=O)c1cc([C@@H]2NC[C@@H](O)[C@H]2O)oc1C
InChIKey: JMGMYORMUHCVGM-KGYLQXTDSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibition constant (Competitive) against alpha-l-Fucosidase from Human placenta
Measurement: Ki = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 282.34, ALogP 0.44, HBA 5, HBD 3, PSA 85.94, QED 0.75
Compound (SMILES): COc1ccc2c(c1)-c1c(ccn1C[C@@H](C)N)C2
InChIKey: OTCPUISFVUWAGR-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Efficacy (pEC50) was evaluated for 5-HT2C receptor-mediated stimulation of IP3 formation in vitro in choroid plexus of the rat
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 242.32, ALogP 2.42, HBA 3, HBD 1, PSA 40.18, QED 0.77
Compound (SMILES): C[C@H](c1ccccc1)[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@@H](C(=O)O)NC1=O
InChIKey: VPKHEHMSYIDIAS-OITFXKCUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibitory activity measured against [3H]DPDPE (Opioid receptor delta 1 ligand) in rat brain using radioreceptor binding assays.
Measurement: IC50 = 62.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 659.83, ALogP 1.67, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): C[C@H](c1ccc([N+](=O)[O-])cc1)[C@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@@H](C(=O)O)NC1=O
InChIKey: YOHHACNTFXDZSG-XHMWRUPGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibitory activity measured against [3H]DPDPE (Opioid receptor delta 1 ligand) in rat brain using radioreceptor binding assays.
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 704.83, ALogP 1.58, HBA 11, HBD 7, PSA 243.09, QED 0.12
Compound (SMILES): CC(C)OC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1cccc2ccccc12
InChIKey: NQXSBCTYTMQGGJ-ICAZUDSDSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Tested for inhibition of Cathepsin D from bovine
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 689.85, ALogP 3.47, HBA 8, HBD 4, PSA 162.95, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CC(=O)O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)O
InChIKey: CELKUTCQMPOERU-QYVMTWQBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells by beta-galactosidase assay
Measurement: EC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 2326.7
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@@H]([C@@H](C)c2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: MCTYNMAXUZDSBU-OVNDDPABSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Effective concentration against Melanocortin 1 receptor transfected into L-cells was determined by concentration of peptide for 50% maximal cAMP generation
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 1038.22
Compound (SMILES): CS[C@H]1C[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)N(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)C1
InChIKey: YUOTWKOXZHMVQF-LRQPEXKUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor by displacement of [125I]BH-CCK-8 from rat pancreatic acini
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 650.76, ALogP 0.72, HBA 7, HBD 6, PSA 203.79, QED 0.15
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C
InChIKey: YPQMWDGKDLURHQ-KZZMTEEBSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]pCCK-8 from cholecystokinin type B receptor in guinea pig brain membrane
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 635.76, ALogP 2.74, HBA 7, HBD 6, PSA 192.71, QED 0.13
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(F)(F)C(=O)C(CC(C)C)NC(=O)[C@H](CC1N=CC=N1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
InChIKey: WMCAEQASQDNTCO-IXBZKNFHSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Compound was tested for inhibition of bovine cathepsin D
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 796.92, ALogP 3.46, HBA 10, HBD 5, PSA 209.41, QED 0.13
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NN(C(=O)N(C)C(=O)c2ccccc2)[C@@H](O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: SQPLVZLTUHGUDH-SCEGLJQBSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human Somatostatin receptor type 3 using 125I-[Leu,DTrp,Tyr]SRIF-28 as radioligand
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 1153.35
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DFCJPPDAOZROBS-OLQMUTRHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from Melanocortin 4 receptor at 10 uM
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 685.79, ALogP -0.58, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H]([C@@H](C)c2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: BCXQZFAVVLDMBN-QAMZGPAESA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity at human Somatostatin receptor type 3 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 1120.36
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O
InChIKey: BLNPATOSLCUUSL-JSXRDJHFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity was assessed in an guinea pig ileum (GPI) smooth muscle bioassay
Measurement: IC50 = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 560.7, ALogP 1.22, HBA 8, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): C[C@H]1c2ccccc2CN(C(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: FHYMFNMJTKMYQF-YIBKTFNBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 on guinea pig cerebellum membranes by [3H]U-69593 displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 648.76, ALogP 3.32, HBA 6, HBD 5, PSA 162.06, QED 0.16
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccccc1
InChIKey: YCQBLTPGQSYLHD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent ES2 from human recombinant ERalpha after 2 hrs by fluorimetric analysis
Measurement: EC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 359.47, ALogP 5.1, HBA 3, HBD 2, PSA 55.48, QED 0.58
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](NC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: QVIXLSYROOSFHA-ACDBMABISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 342.43, ALogP 4.27, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: WZIILWAZGXRRFZ-SGMBTFFXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibitory concentration against human Melanocortin 3 receptor (hMC3R)
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 1095.28
Compound (SMILES): C#Cc1ccc([C@H]2CC3CC[C@H](C2C(=O)OC)N3C)cc1
InChIKey: FUBQOVNYEGOQTE-JCCCHCCOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Tested for the binding affinity towards Serotonin transporter in rat midbrain tissue by displacing [3H]paroxetine radioligand
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 283.37, ALogP 2.41, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): Nc1ncnc2c1nc(/C=C/C(=O)c1ccccc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VRKBZQOPVJHRLW-VFIQZALSSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Receptor stimulated adenylyl cyclase activity in CHO cells expressing human recombinant Adenosine A2B receptor
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.39, ALogP -0.08, HBA 10, HBD 4, PSA 156.61, QED 0.34
Compound (SMILES): Nc1ncnc2c1nc(C#Cc1ccccc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: ZYEXHNHGCDESIU-XKLVTHTNSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Receptor stimulated adenylyl cyclase activity in CHO cells expressing human recombinant Adenosine A2B receptor
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.37, ALogP -0.58, HBA 9, HBD 4, PSA 139.54, QED 0.44
Compound (SMILES): COc1ccc(-c2csc3c2[N+]2=CCC=C2C3[O-])cc1
InChIKey: RPFKYALJEUSADV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 283.35, ALogP 2.84, HBA 3, HBD 0, PSA 35.3, QED 0.79
Compound (SMILES): CC(C)(C)OC(=O)C1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
InChIKey: UYYUHWSVKOGLPA-QZDLMFANSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 582.7, ALogP 2.05, HBA 8, HBD 4, PSA 160.29, QED 0.26
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IMTYEVVZMLJLOX-RYICAFHUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Apparent affinity to inhibit binding of [3H]pCCK-8 to Cholecystokinin type B receptor of guinea pig brain membranes
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 1211.36
Compound (SMILES): CC#CCOc1ccc([S@@+]([O-])[C@@H](CCCCCC)C(=O)NO)cc1
InChIKey: RBRFAUFMZOIMMS-BXKMTCNYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 351.47, ALogP 3.04, HBA 4, HBD 2, PSA 81.62, QED 0.22
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](NC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)CCSC1CC(=O)N(CCNC(=O)CCCCCN2/C(=C\C=C\C=C\C3=[N+](CC)c4ccc(S(=O)(=O)[O-])cc4C3)Cc3cc(S(=O)(=O)O)ccc32)C1=O)C(=O)NCC(=O)N[C@H](CO)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(N)=O)OC(=O)CCCCCCCCCCCCCCC
InChIKey: UNILWMWFPHPYOR-KXEYIPSPSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK293 cells assessed as induction of NF-kappaB signaling after 24 hrs by luminescence based luciferase reporter gene assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 2262.93
Compound (SMILES): C[C@@H](c1ccccc1)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC(C)(C)[C@@H](C(=O)O)NC1=O
InChIKey: ZUOAZAWAQZKUKC-GRTQMULKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity was assessed in an guinea pig ileum (GPI) smooth muscle bioassay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 574.73, ALogP 1.78, HBA 8, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): CC(=O)C(N)CCC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: KRBGGOPXAJRCDF-MDVPSUSJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Affinity towards human Opioid receptor delta 1 on CHO cell membranes using [3H]DPDPE displacement.
Measurement: Ki = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 804.95, ALogP 2.33, HBA 9, HBD 7, PSA 234.25, QED 0.07
Compound (SMILES): CNc1ccc(C(C(C)C)[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(N)=O)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC2=O)cc1
InChIKey: OCRLCDWARWMSOX-YDGCJARSSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human somatostatin receptor type 3 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1356.64
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)c(I)c2)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: RKTWFKIQARQINP-RJFZNVKDSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human somatostatin receptor type 3 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 1025 nM (pChEMBL 5.989999771118164)
Descriptors: MW 1292.29
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)c(I)c2)NC(N)=O)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LODJOWGCAFKDSI-QOHMFLPISA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human somatostatin receptor type 3 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 1426.43
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCCCCCCCCNC(=O)NCCCC[C@H](NC(=O)Cc4csc(=N)n4C)C(=O)N[C@@H](Cc4cn(Cc5ccccc5)c[n+]4C)C(=O)NC4CCN(C)CC4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: KUDFPXVGQHWSJN-NTGUUYCISA-O
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Agonist activity at rat apelin receptor expressed in CHO cell membranes coexpressing EGFP assessed as inhibition of forskolin-induced cAMP production after 30 mins by fluorescence analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 1405.89
Compound (SMILES): CNc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC2=O)cc1
InChIKey: CSDUXVHBRBCELM-ZWFUSLOXSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human somatostatin receptor type 3 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 1271.53
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RVVVGJHCYXTVSP-YHNKUTPCSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human somatostatin receptor type 3 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 1095.31
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(N)=O)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: AUSJXPHBBAYKTR-HFEZEVQOSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human somatostatin receptor type 3 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 1209.42
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]([C@@H](C)c2c[nH]c3ccccc23)NC1=O
InChIKey: NFBDMPAOLWSSQX-CKYWPXPQSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human somatostatin receptor type 3 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 1180.42
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: OKHBWYBPTMVZRR-GXRWHMPXSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human somatostatin receptor type 3 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1166.39
Compound (SMILES): C[C@H](c1c[nH]c2ccccc12)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: YPLMANLAHPOVGA-VGLAWRBQSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human somatostatin receptor type 3 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1093.34
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: VUQNPLGWWWUULY-YHNKUTPCSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human somatostatin receptor type 3 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1094.33
Compound (SMILES): CNc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(N)=O)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC2=O)cc1
InChIKey: WYHYHVQLIDRPFA-OFJRXYJISA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human somatostatin receptor type 3 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 1314.56
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: NYSRSUOUMRCIKK-WBRFOHFNSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity towards human somatostatin receptor type 5 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 1003.22
Compound (SMILES): CNc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(N)=O)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC2=O)cc1
InChIKey: WYHYHVQLIDRPFA-YQXKLVSASA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human somatostatin receptor type 3 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1314.56
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(N)=O)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: VKVSHCPBUUOPOM-LNSUGITLSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human somatostatin receptor type 3 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1252.49
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(N)=O)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: INIDHAIJIOSPRG-OPAIHCLNSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human somatostatin receptor type 3 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1300.53
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(N)=O)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RFXLLPADCZHIPV-WAUBENIFSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human somatostatin receptor type 3 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 1137.36
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: CGKCQZCBEXFSFW-UWQWSZFXSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human somatostatin receptor type 3 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 1257.51
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: CGKCQZCBEXFSFW-UGSZBLCHSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human somatostatin receptor type 3 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 1257.51
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LWKOEELVPGZRCE-YQARFWONSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human somatostatin receptor type 3 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1242.49
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: NYSRSUOUMRCIKK-KANKLUHSSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human somatostatin receptor type 2 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 1003.22
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)c2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: YPLMANLAHPOVGA-YHFOCHPGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human somatostatin receptor type 3 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 1093.34
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RVVVGJHCYXTVSP-UCZSTRFDSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human somatostatin receptor type 3 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1095.31
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: VUQNPLGWWWUULY-UCZSTRFDSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human somatostatin receptor type 3 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1094.33
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(N)=O)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RFXLLPADCZHIPV-AXYQAXQOSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human somatostatin receptor type 3 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 1137.36
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)N(C)[C@H](C(=O)c2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: XZKUZAYGGPSGDH-KMPAIWONSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human Somatostatin receptor type 3 using 125I-[Leu8,DTrp22,Tyr25]SRIF-28 as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1122.34
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)N(C)[C@H](C(=O)c2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: XZKUZAYGGPSGDH-METRNWSESA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human Somatostatin receptor type 3 using 125I-[Leu8,DTrp22,Tyr25]SRIF-28 as radioligand
Measurement: IC50 = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 1122.34
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(N)=O)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: AIPNJSQOAXBDQI-CCSMFSCPSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human somatostatin receptor type 3 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 1153.35
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(N)=O)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: AIPNJSQOAXBDQI-DRIVTIDUSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human somatostatin receptor type 3 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 1153.35
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: SULRHXPTGZFSNS-PWVYSUFZSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human somatostatin receptor type 3 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 1110.33
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: NMRRBNKBWQUUMO-GQTCWKNHSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human Somatostatin receptor type 2 using 125I-[Leu8,DTrp22,Tyr25]SRIF-28 as radioligand
Measurement: IC50 = 962 nM (pChEMBL 6.019999980926514)
Descriptors: MW 927.12, ALogP -1.3, HBA 13, HBD 12, PSA 329.06, QED 0.08
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)N(C)[C@@H](C(=O)c2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: XZKUZAYGGPSGDH-FLTYYBIWSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human Somatostatin receptor type 3 using 125I-[Leu8,DTrp22,Tyr25]SRIF-28 as radioligand
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 1122.34
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)c2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: JBYIEFFUTRVYHS-WYIRAHRFSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human somatostatin receptor type 3 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 1256.52
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: OKHBWYBPTMVZRR-UVRUNXMHSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human somatostatin receptor type 3 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 1166.39
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(N)=O)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: PINPTEGBOBLHFX-WAUBENIFSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human somatostatin receptor type 3 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1138.34
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: UCNKQLMKTJDSDK-YHNKUTPCSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human somatostatin receptor type 3 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 1095.31
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: UCNKQLMKTJDSDK-UCZSTRFDSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human somatostatin receptor type 3 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1095.31
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: NMRRBNKBWQUUMO-KZGZDLGCSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human Somatostatin receptor type 2 using 125I-[Leu8,DTrp22,Tyr25]SRIF-28 as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 927.12, ALogP -1.3, HBA 13, HBD 12, PSA 329.06, QED 0.08
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c2nc(N)nc(O)c21
InChIKey: FHHZHGZBHYYWTG-INFSMZHSSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P29338
Assay: Inhibition of eukaryotic initiation factor 4E in micrococcal nuclease-pretreated rabbit reticulocyte lysate assessed as inhibition of m7,3'-O-GpppG-capped 5'UTRbetaglob-LUC mRNA translation treated 60 mins before mRNA addition by luciferase-based luminometry
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 802.44, ALogP -4.77, HBA 24, HBD 10, PSA 421.46, QED 0.05
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](CO[P@@](=O)(S)OP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c2nc(N)nc(O)c21
InChIKey: ZOGKCMJMDRGRLC-HXIQMPFTSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P29338
Assay: Inhibition of eukaryotic initiation factor 4E in micrococcal nuclease-pretreated rabbit reticulocyte lysate assessed as inhibition of rabbit beta-globulin mRNA translation by [3H]leucine incorporation assay
Measurement: Ki = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 818.51, ALogP -3.83, HBA 24, HBD 10, PSA 401.23, QED 0.04
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](CO[P@](=O)(S)OP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c2nc(N)nc(O)c21
InChIKey: ZOGKCMJMDRGRLC-MDWXPYCMSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P29338
Assay: Inhibition of eukaryotic initiation factor 4E in micrococcal nuclease-pretreated rabbit reticulocyte lysate assessed as inhibition of rabbit beta-globulin mRNA translation by [3H]leucine incorporation assay
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 818.51, ALogP -3.83, HBA 24, HBD 10, PSA 401.23, QED 0.04
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NN(C(=O)N(C)C(=O)c2ccccc2)[C@@H](O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: SQPLVZLTUHGUDH-SMKJQIFISA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human Somatostatin receptor type 3 using 125I-[Leu,DTrp,Tyr]SRIF-28 as radioligand
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 1153.35
Compound (SMILES): CN(C)[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C)c1ccccc1
InChIKey: HQWFKIKZWCAFFU-SZHYKVQFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Affinity of compound on binding of [3H]pCCK-8 to the cholecystokinin type B receptor in rat brain membrane
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 733.87, ALogP 4.68, HBA 7, HBD 5, PSA 169.93, QED 0.1
Compound (SMILES): CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)cc1
InChIKey: QEFJYMFUMVHTBR-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 554.65, ALogP 3.4, HBA 7, HBD 2, PSA 138.05, QED 0.36
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])c3[nH]o[n+](=O)c23)CC1
InChIKey: FBQUXOFULXCNLB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 280.26, ALogP 0.34, HBA 6, HBD 1, PSA 101.52, QED 0.63
Compound (SMILES): CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccc(N(CC)Cc3cccc(S(=O)(=O)[O-])c3)cc2)cc1
InChIKey: BTWMAWYAYFSBNC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 739.96, ALogP 7.31, HBA 7, HBD 1, PSA 121.06, QED 0.11