lovingscience/chembl-v37-raw-activities huggingface dataset:
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]DADLE from Opioid receptor kappa 1 in guinea pig brain membrane
Measurement: Ki = 1000 nM (pChEMBL 6)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]DADLE from Opioid receptor kappa 1 in guinea pig brain membrane
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]DADLE from Opioid receptor kappa 1 in guinea pig brain membrane
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]DADLE from Opioid receptor kappa 1 in guinea pig brain membrane
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]DADLE from Opioid receptor kappa 1 in guinea pig brain membrane
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]DADLE from Opioid receptor kappa 1 in guinea pig brain membrane
Measurement: Ki = 180 nM (pChEMBL 6.75)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]DADLE from Opioid receptor kappa 1 in guinea pig brain membrane
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]DADLE from Opioid receptor kappa 1 in guinea pig brain membrane
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]DADLE from Opioid receptor kappa 1 in guinea pig brain membrane
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]DADLE from Opioid receptor kappa 1 in guinea pig brain membrane
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]DADLE from Opioid receptor kappa 1 in guinea pig brain membrane
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]DADLE from Opioid receptor kappa 1 in guinea pig brain membrane
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
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 constant against HIV-1 Protease
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
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 immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 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[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1cccc2ccccc12)C(=O)NCc1ccccn1
InChIKey: BTFJKHJHNJRRIB-LXISIKBZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 854.02, ALogP 4.22, HBA 9, HBD 7, PSA 207.66, QED 0.05
Compound (SMILES): CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](CC2N=C(c3ccccc3F)c3ccccc3NC2=O)c2ccccc21
InChIKey: BSXZEHXTYSTKIC-SLMGNQKFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of binding of [125I]gastrin to guinea pig gastric glands
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 598.72, ALogP 6.44, HBA 5, HBD 2, PSA 100.1, QED 0.33
Compound (SMILES): CSc1ccc([C@@H]2N=C(OCc3ccc(NS(C)(=O)=O)cc3)N(C)Cc3ccccc32)cc1.Cl
InChIKey: DINDRDOFKXNRRM-JIDHJSLPSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Blockade of Na+ current in frog oocytes expressing human cardiac sodium channel (HH1)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 481.64, ALogP 4.89, HBA 6, HBD 1, PSA 71, QED 0.51
Compound (SMILES): N=C(N)c1ccc2[nH]cc([C@@H](Cc3ccccc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3F)c2c1
InChIKey: OREKERSNHHDONJ-HSZRJFAPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human factor Xa
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 516.58, ALogP 5.89, HBA 4, HBD 4, PSA 112.58, QED 0.16
Compound (SMILES): CC#CCOc1ccc([S@+]([O-])[C@H](CCCCCC)C(=O)NO)cc1
InChIKey: RBRFAUFMZOIMMS-OSPHWJPCSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 1000 nM (pChEMBL 6)
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-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-beta in baculoviral system, by using 5 nM [3H]targretin in a competitive binding assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of radioligand [3H]DAMGO binding to rat brain mu receptor
Measurement: Ki = 37.6 nM (pChEMBL 7.420000076293945)
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-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity towards alpha-1B adrenergic receptor of hamster clone in radioligand binding assay
Measurement: Ki = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 289.36, ALogP 2.16, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(C)C
InChIKey: KMIWCPRVDHQNGQ-XPTOATBXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human renal renin using radioimmunoassay for angiotensin I production
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 615.86, ALogP 5.04, HBA 6, HBD 5, PSA 136.99, QED 0.17
Compound (SMILES): C1CCC(NC2CCCCC2)CC1.C[C@@H](CSC(=O)c1ccccc1)C(=O)N1c2ccccc2C[C@H]1C(=O)O
InChIKey: FDUNDKKQZVRPOM-KYLFUZKPSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 369.44, ALogP 3.24, HBA 4, HBD 1, PSA 74.68, QED 0.88
Compound (SMILES): C[C@@H](CSC(=O)c1ccccc1)C(=O)N1c2ccccc2C[C@@H]1C(=O)O
InChIKey: YTQUHORAJYMUKY-SUMWQHHRSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.44, ALogP 3.24, HBA 4, HBD 1, PSA 74.68, QED 0.88
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: VCUZTXVGZJEHOU-GSDHBNRESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Apparent affinity to inhibit binding of [3H]pCCK-8 to Cholecystokinin type A receptor of guinea pig pancreatic membranes
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 666.73, ALogP 2.24, HBA 8, HBD 7, PSA 231.04, QED 0.11
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2C(=O)N(c3cccc4ccccc34)C(=O)C[C@H]12
InChIKey: ZILYTDLSNXITMI-HPUNYJORSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]pCCK-8 specific binding cholecystokinin type B receptor in rat cerebral cortex membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 595.7, ALogP 5.26, HBA 5, HBD 3, PSA 123.84, QED 0.28
Compound (SMILES): C[C@@H](c1ccccc1)N1C(=O)C[C@@H]2[C@@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)CCCN2C1=O
InChIKey: HAHDIJYZOQGECB-GIIILEAUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]pCCK-8 specific binding cholecystokinin type B receptor in rat cerebral cortex membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 573.69, ALogP 4.67, HBA 5, HBD 3, PSA 123.84, QED 0.38
Compound (SMILES): CCOC(=O)c1cc([C@@H]2NC[C@@H](O)[C@H]2O)oc1C
InChIKey: HQEANUUDGAQVBA-DVVUODLYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibition constant (Competitive)of the compound against alpha-L-Fucosidase from Human placenta
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 255.27, ALogP 0.13, HBA 6, HBD 3, PSA 91.93, QED 0.66
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 Bovine epididymis
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 282.34, ALogP 0.44, HBA 5, HBD 3, PSA 85.94, QED 0.75
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](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]([C@H](C)c2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: FQFBNLDALWFUQC-TWLZWWIMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Decrease in frog skin reflectivity (metabotropic activity).
Measurement: EC50 = 16.67 nM (pChEMBL 7.78000020980835)
Descriptors: MW 1038.22
Compound (SMILES): COc1ccc2c(c1)-c1c(ccn1C[C@@H](C)N)C2
InChIKey: OTCPUISFVUWAGR-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against human 5-hydroxytryptamine 2C receptor using displacement of [3H]DOB
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 242.32, ALogP 2.42, HBA 3, HBD 1, PSA 40.18, QED 0.77
Compound (SMILES): Cc1cccc2c1O[P@@](=O)(OC[C@@H](CO)OCn1cnc3c(O)nc(N)nc31)OC2
InChIKey: ZAYQPAHALAMQRS-FCJAZMSBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity towards human butyrylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 437.35, ALogP 1.49, HBA 12, HBD 3, PSA 164.07, QED 0.46
Compound (SMILES): COc1ccc2c(c1)CO[P@@](=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)O2
InChIKey: VBLXZRJBLDJTEI-HBIWAFADSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity towards human butyrylcholinesterase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 422.33, ALogP 2.04, HBA 9, HBD 1, PSA 118.08, QED 0.57
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)O
InChIKey: VWVKWGUXIOOQGM-QCCYXRBGSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of farnesyl transferase (FTase) of rat brain
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 638.86, ALogP 0.27, HBA 9, HBD 7, PSA 196.95, QED 0.09
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: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory activity measured against Opioid receptor mu 1 using guinea pig ileum assay (GPI).
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
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: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory activity measured against Opioid receptor mu 1 using guinea pig ileum assay (GPI).
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested for inhibition of human plasma renin
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells by beta-galactosidase assay
Measurement: EC50 = 960 nM (pChEMBL 6.019999980926514)
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-YLSQRHSCSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Decrease in frog skin reflectivity (metabotropic activity).
Measurement: EC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 1038.22
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: The concentration that inhibits 50% specific binding was determined against the Melanocortin 1 receptor
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1038.22
Compound (SMILES): CC(C)(C)OC(=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: YYCUFSCOTMUZTH-CUPIEXAXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Apparent affinity to inhibit binding of [3H]pCCK-8 to Cholecystokinin type A receptor of guinea pig pancreatic membranes
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 813.91, ALogP 2.97, HBA 9, HBD 8, PSA 260.14, QED 0.06
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards Cholecystokinin type B receptor by displacement of [125I]BH-CCK-8 from human jurkat cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [3H]-pCCK-8 from cholecystokinin-A receptor in guinea pig pancreatic membrane
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
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: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Compound was tested for inhibition of porcine pepsin
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 796.92, ALogP 3.46, HBA 10, HBD 5, PSA 209.41, QED 0.13
Compound (SMILES): C[C@@H]1CCC(=NNc2nc(-c3ccc(F)cc3F)cs2)C1
InChIKey: PJWFRUUGFPZZBB-SECBINFHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected BTI-TN-5B1-4 cell microsomes assessed as decrease in H2O2 production using p-tyramine as substrate preincubated for 15 mins by Amplex Red reagent based fluorimetric method
Measurement: IC50 = 15510 nM (pChEMBL 4.809999942779541)
Descriptors: MW 307.37, ALogP 4.68, HBA 4, HBD 1, PSA 37.28, QED 0.84
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human Somatostatin receptor type 2 using 125I-[Leu,DTrp,Tyr]SRIF-28 as radioligand
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from Melanocortin 3 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity at human Somatostatin receptor type 2 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity for delta opioid receptor using [3H]DPDPE from mouse vas deferens
Measurement: Ki = 1.52 nM (pChEMBL 8.819999694824219)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human Opioid receptor delta 1 on NxG108CC15 (human neuroglioblastoma) cell membranes by [3H]DPDPE displacement.
Measurement: Ki = 6.81 nM (pChEMBL 8.170000076293945)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescent ES2 from human recombinant ERbeta after 2 hrs by fluorimetric analysis
Measurement: EC50 = 35.2 nM (pChEMBL 7.449999809265137)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 8685 nM (pChEMBL 5.059999942779541)
Descriptors: MW 342.43, ALogP 4.27, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CO)Cc1ccccc1)OC1C2CC3CC(C2)CC1C3
InChIKey: KZAXYDRLQGEYNI-SYEDPJBUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Cholecystokinin type B receptor binding assay performed on homogenized cerebral cortex from male mouse
Measurement: Ki = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 515.65, ALogP 4.35, HBA 4, HBD 4, PSA 103.45, QED 0.34
Compound (SMILES): C[C@@H]1CCCC[C@H]1OC(=O)N[C@](C)(Cc1c[nH]c2ccccc12)C(=O)N[C@H](CO)Cc1ccccc1
InChIKey: XFAWSTHURRVWFP-JCRPQOFTSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Cholecystokinin type B receptor binding assay performed on homogenized cerebral cortex from male mouse
Measurement: Ki = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 491.63, ALogP 4.49, HBA 4, HBD 4, PSA 103.45, QED 0.35
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Effective concentration for intracellular cAMP accumulation in L-cells expressing Melanocortin 1 receptor
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
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: 50% Inhibition against Serotonin transporter in rat midbrain tissue by displacing [3H]paroxetine radioligand
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: [3H]NECA saturation binding in CHO cells expressing human recombinant A2A adenosine receptor
Measurement: Ki = 46600 nM (pChEMBL 4.329999923706055)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: [3H]NECA saturation binding in CHO cells expressing human recombinant A2A adenosine receptor
Measurement: Ki > 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: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 283.35, ALogP 2.84, HBA 3, HBD 0, PSA 35.3, QED 0.79
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](N)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: XBEQFYZEXZOBHW-GCEBPVJJSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II receptor, type 2 in pig uterus myometrium using [125I]-Ang II as radioligand, in pH 7.4 Tris-HCl buffer for 1.5 hr at 25 degree C
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 965.12, ALogP -2.07, HBA 12, HBD 12, PSA 385.95, QED 0.02
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1cc(CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)cc(Cc2ccc(O)cc2)c1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: IXDDGYTURTZTQP-WBRWVFDESA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II receptor, type 2 in pig uterus myometrium using [125I]-Ang II as radioligand, in pH 7.4 Tris-HCl buffer for 1.5 hr at 25 degree C
Measurement: Ki = 463.7 nM (pChEMBL 6.329999923706055)
Descriptors: MW 1023.16
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
InChIKey: XZAZZMPUCLUZOP-QZVLLHMXSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: The compound was tested for its affinity against HIV-2 protease
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 1100.33
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 582.7, ALogP 2.05, HBA 8, HBD 4, PSA 160.29, QED 0.26
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](COP(=O)(O)OP(=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: SBGYMZBLHPZHAQ-INFSMZHSSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P29338
Assay: Inhibition of eIF4E-mediated mRNA translation in rabbit reticulocyte lysate by luciferase reporter gene assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 882.42, ALogP -4.65, HBA 26, HBD 11, PSA 467.99, QED 0.04
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])NP(=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)[nH]c(=O)c21.[Na+].[Na+]
InChIKey: HKLRJECORXLPOC-DQNSRKNCSA-L
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P29338
Assay: Inhibition of eIF4E-mediated mRNA translation in rabbit reticulocyte lysate by luciferase reporter gene assay
Measurement: IC50 = 8490 nM (pChEMBL 5.070000171661377)
Descriptors: MW 801.45, ALogP -5.61, HBA 22, HBD 11, PSA 424, QED 0.05
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](COP(=O)([O-])NP(=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)[nH]c(=O)c21.N.N
InChIKey: SFDAZVGBUAZZNE-DQNSRKNCSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P29338
Assay: Inhibition of eIF4E-mediated mRNA translation in rabbit reticulocyte lysate by luciferase reporter gene assay
Measurement: IC50 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 801.45, ALogP -5.61, HBA 22, HBD 11, PSA 424, QED 0.05
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OP(=O)(O)NP(=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)[nH]c(=O)c21.N.N.N
InChIKey: IIGSWRNVZIMRPU-KBNXXIEPSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P29338
Assay: Inhibition of eIF4E-mediated mRNA translation in rabbit reticulocyte lysate pre-incubated for 60 mins prior to mRNA addition by luciferase reporter gene assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 881.43, ALogP -5.49, HBA 24, HBD 12, PSA 470.53, QED 0.04
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](COP(=O)([O-])NP(=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)[nH]c(=O)c21.[Na+].[Na+].[Na+]
InChIKey: XJOIZQVXXBWUKX-KBNXXIEPSA-K
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P29338
Assay: Inhibition of eIF4E-mediated mRNA translation in rabbit reticulocyte lysate pre-incubated for 60 mins prior to mRNA addition by luciferase reporter gene assay
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 881.43, ALogP -5.49, HBA 24, HBD 12, PSA 470.53, QED 0.04
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: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Apparent affinity to inhibit binding of [3H]pCCK-8 to Cholecystokinin type A receptor of guinea pig pancreatic membranes
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 1211.36
Compound (SMILES): CC#CCOc1ccc([S@@+]([O-])[C@@H](CCCCCC)C(=O)NO)cc1
InChIKey: RBRFAUFMZOIMMS-BXKMTCNYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 351.47, ALogP 3.04, HBA 4, HBD 2, PSA 81.62, QED 0.22
Compound (SMILES): CC1CCCCC1OC(=O)N[C@](C)(Cc1c[nH]c2ccccc12)C(=O)N[C@H](CO)Cc1ccccc1.O
InChIKey: ABZVZPIJQNLYSC-NJYQPYITSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 491.63, ALogP 4.49, HBA 4, HBD 4, PSA 103.45, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)CSC1CCCCC1
InChIKey: UNAFQCIXSQAJHJ-DZUOILHNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renal renin at the pH optimum 6.0.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 629.87, ALogP 4.53, HBA 7, HBD 5, PSA 145.44, QED 0.19
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: Displacement of Eu-DTPA from human TLR2 expressed in HEK293 cells after 1 hr
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 2262.93
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(N)=O
InChIKey: SEFUCQZYFVLWAR-HECCNADXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Apparent affinity to inhibit binding of [3H]pCCK-8 to Cholecystokinin type A receptor of guinea pig pancreatic membranes
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 1064.18
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity for delta opioid receptor using [3H]DPDPE from mouse vas deferens
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Affinity towards human Opioid receptor mu 1 on CHO cell membranes using [3H]DAMGO displacement.
Measurement: Ki > 4500 nM (pChEMBL 5.3470001220703125)
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 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 = 12 nM (pChEMBL 7.920000076293945)
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 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 > 1000 nM (pChEMBL 6)
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 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 > 1000 nM (pChEMBL 6)
Descriptors: MW 1426.43
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN=C(N)N)C(=O)O
InChIKey: YTIWEKMKHKBKQE-WIZSITSVSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 829.02, ALogP 1.34, HBA 8, HBD 9, PSA 280.22, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN=C(N)N)C(=O)O
InChIKey: JEURLDCUNZEVEW-JNBYTXRKSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 928.15, ALogP 1.63, HBA 9, HBD 10, PSA 309.32, QED 0.03
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN=C(N)N)C(=O)O
InChIKey: SWPMBZCJTHNRHH-SWSMWNIISA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 1161.46
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN=C(N)N)C(=O)O
InChIKey: FKEFVTYNWWWKPP-JNBYTXRKSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 913.13, ALogP 2.69, HBA 8, HBD 9, PSA 283.3, QED 0.04
Compound (SMILES): NC(N)=NCCC[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC1CCCCC1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O
InChIKey: NJDQJGQBKVZGPP-SZTKQNDISA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte(PMN) C5a anaphylatoxin chemotactic receptor
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 944.15, ALogP 3.04, HBA 8, HBD 10, PSA 296.01, QED 0.03
Compound (SMILES): CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN=C(N)N)C(=O)O
InChIKey: DOUBWNUTSZWILP-YUNYQGQASA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 900.14, ALogP 1.71, HBA 9, HBD 10, PSA 292.25, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN=C(N)N)C(=O)O
InChIKey: VDAJWPQARAZPNL-JNNULYRASA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 872.04, ALogP 0.41, HBA 9, HBD 10, PSA 309.32, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](CC1c2ccccc2-c2ccccc21)C(=O)N[C@H](CCCN=C(N)N)C(=O)O
InChIKey: VOVLJQNAYDKDHD-STZOHRQGSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 977.22, ALogP 3.1, HBA 9, HBD 9, PSA 293.53, QED 0.03
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN=C(N)N)C(=O)O
InChIKey: OKFVMECWBYHOID-TWAYTZQMSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 1014.29
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN=C(N)N)C(=O)O
InChIKey: UUICNFFOSAQRRB-YUNYQGQASA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 914.12, ALogP 1.24, HBA 9, HBD 10, PSA 309.32, QED 0.03
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN=C(N)N)C(=O)O
InChIKey: MHBUIIAEHBZHRZ-LMBBXFTPSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 886.11, ALogP 1.45, HBA 9, HBD 10, PSA 306.24, QED 0.03
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCCCCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: MZPZCMDHKGWGOG-SIYVBAGBSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 2311.82
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN=C(N)N)C(=O)O)C(C)C
InChIKey: FDJKPZZLRICSTB-IUBBOYHGSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 2083.61
Compound (SMILES): CC1(C)C(/C=C/C2=C(N3CCC(C(=O)NO)(S(=O)(=O)c4ccc(Oc5ccc(OC(F)(F)F)cc5)cc4)CC3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21
InChIKey: OLQSPMWFVKDWRQ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate by fluorescence plate reader analysis
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 1151.36
Compound (SMILES): NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(CC(=O)N[C@H](CCCN=C(N)N)C(=O)O)C1=O
InChIKey: CPACMRSWYNTECZ-AEEJWFFFSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human cloned Bradykinin receptor B2 expressed in CHO cells by [3H]bradykinin displacement.
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 1285.46
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: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]-angiotensin 2 from human angiotensin 2 type-1 receptor expressed in CHO cell membranes after 1 hr by gamma counting analysis
Measurement: Ki = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 1405.89
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2C(=O)N(Cc3ccccc3)C(=S)C[C@H]12
InChIKey: OVFVVPNJKQOVDQ-KKUQBAQOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]pCCK-8 binding to cholecystokinin type B receptor of rat cerebral cortex
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.74, ALogP 4.91, HBA 5, HBD 3, PSA 106.77, QED 0.35
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2CN(Cc3ccccc3)CC[C@@H]12
InChIKey: CNIFEKSWYJQXLP-PKTNWEFCSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]pCCK-8 binding to cholecystokinin type B receptor of rat cerebral cortex
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.7, ALogP 4.42, HBA 5, HBD 3, PSA 89.7, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2CN(Cc3ccccc3)C(=O)C[C@H]12
InChIKey: HZERTLNBHOHXEE-GMQQYTKMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]pCCK-8 binding to cholecystokinin type B receptor of rat cerebral cortex
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 545.68, ALogP 3.94, HBA 5, HBD 3, PSA 106.77, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2C(=S)N(Cc3ccccc3)C(=S)C[C@H]12
InChIKey: WUSUWRIHKIOQOP-KKUQBAQOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]pCCK-8 binding to cholecystokinin type B receptor of rat cerebral cortex
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 591.8, ALogP 5.07, HBA 5, HBD 3, PSA 89.7, QED 0.33
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=S)N(Cc3ccccc3)C(=S)C[C@@H]12
InChIKey: WUSUWRIHKIOQOP-ZNZIZOMTSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]pCCK-8 binding to cholecystokinin type B receptor of rat cerebral cortex
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 591.8, ALogP 5.07, HBA 5, HBD 3, PSA 89.7, QED 0.33