lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1ccc2c(c1)CC[C@H]1C(C)(CN)CCC[C@]21C.Cl
InChIKey: CVPQLGCAWUAYPF-CFFPNULVSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Tested for its inhibitory activity against 5-lipoxygenase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 285.48, ALogP 4.78, HBA 1, HBD 1, PSA 26.02, QED 0.83
Compound (SMILES): CN1CCC2(CC1)CC(=O)C(c1ccccc1)=CO2.Cl
InChIKey: QPJFEVDYPNWRFV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards dopamine D2 receptor using radiolabeled ligand [3H]spiperone
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 257.33, ALogP 2.48, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): Cl.O=C(O)[C@@H]1CCCN(CCOC=C(c2ccccc2)c2ccccc2)C1
InChIKey: KLBQMBYKXVXBLN-VEIFNGETSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake in rat synaptosomes
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 351.45, ALogP 3.89, HBA 3, HBD 1, PSA 49.77, QED 0.61
Compound (SMILES): CC1CCN(C[C@H](C)COc2ccc(Cl)cc2)CC1.Cl
InChIKey: AAVHACDKTJXPCF-UQKRIMTDSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Inhibition of [3H]-emopamil binding to Sterol delta 8-delta 7 isomerase in guinea pig liver membrane
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 281.83, ALogP 4.09, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): C#CCN1CCC2(CC1)OC=C(c1ccccc1)C2=O.Cl
InChIKey: LBFUPSRQZSOCIF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 in guinea pig striatal membrane using radiolabeled ligand [3H]spiperone
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 267.33, ALogP 2.09, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): Cl.O=C1C(c2ccccc2)=COC12CCCN(Cc1ccccc1)C2
InChIKey: PKDJBCIYQXGBTC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 in guinea pig striatal membrane using radiolabeled ligand [3H]spiperone
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 319.4, ALogP 3.66, HBA 3, HBD 0, PSA 29.54, QED 0.86
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1C2CC3CN(C2)CC31.Cl
InChIKey: DHGXYMAJZPNYQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was tested for its binding affinity for the 5-hydroxytryptamine 3 receptor
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 321.81, ALogP 1.61, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): CCN(CC)CCC1(C)OC(c2ccccc2)=CC1=O.Cl
InChIKey: CUUGPIFHKMNYCD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 in guinea pig striatal membrane using radiolabeled ligand [3H]spiperone
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 273.38, ALogP 3.12, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCN(CC)CCC1(C)OC=C(c2ccccc2)C1=O.Cl
InChIKey: ZIQOWRFGTWLWEZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 in guinea pig striatal membrane using radiolabeled ligand [3H]spiperone
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 273.38, ALogP 3.12, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccccc3)cc2c(=O)n1-c1ccc(N)cc1.Cl
InChIKey: BPIMNXBSFCBLCI-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: P14099
Assay: Inhibition of bovine adrenal gland Phosphodiesterase 2 (PDE2)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 566.61, ALogP 5.63, HBA 9, HBD 1, PSA 111.24, QED 0.18
Compound (SMILES): Cl.O=C1C(c2ccccc2)=COC12CCN(Cc1ccco1)CC2
InChIKey: QSWSAFVQBDQHST-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 in guinea pig striatal membrane using radiolabeled ligand [3H]spiperone
Measurement: Ki = 7630 nM (pChEMBL 5.119999885559082)
Descriptors: MW 309.37, ALogP 3.25, HBA 4, HBD 0, PSA 42.68, QED 0.87
Compound (SMILES): Cl.O=C(CCCN1CCC2(CC1)OC=C(c1ccccc1)C2=O)c1ccc(F)cc1
InChIKey: ADPZFQAIMASREL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 in guinea pig striatal membrane using radiolabeled ligand [3H]spiperone
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 393.46, ALogP 4.26, HBA 4, HBD 0, PSA 46.61, QED 0.69
Compound (SMILES): COc1ccc(CN2CC[C@H]3c4ccccc4CC[C@H]3C2)cc1.Cl
InChIKey: HFIROZFMCNYVTB-OZYANKIXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H](-)-sulpiride binding to rat striatum dopamine receptor D2
Measurement: IC50 = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 307.44, ALogP 4.25, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CCCCN1CCC2=C(CCc3ccccc32)C1.Cl
InChIKey: FIQATNXIBUKJKM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H](-)-sulpiride binding to rat striatum dopamine receptor D2
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 241.38, ALogP 3.89, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): Cl.N=C(Nc1ccccc1)c1cccs1
InChIKey: JIYZVQMVVFFHRK-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibitory concentration tested against bovine endothelial nitric oxide synthase (eNOS)
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 202.28, ALogP 3.19, HBA 2, HBD 2, PSA 35.88, QED 0.57
Compound (SMILES): Cl.O=C1C(c2ccccc2)=COC12CCNCC2
InChIKey: FMHSCAAVUDTCCE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 in guinea pig striatal membrane using radiolabeled ligand [3H]spiperone
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 229.28, ALogP 1.75, HBA 3, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(C)c(OC)c2)c2ccc(OCc3ccccn3)cc2c(=O)n1-c1ccc(N)cc1.Cl.Cl
InChIKey: FDKJBFWXVIRUNA-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: P14099
Assay: Inhibition of bovine adrenal gland Phosphodiesterase 2 (PDE2)
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 551.6, ALogP 5.33, HBA 9, HBD 1, PSA 114.9, QED 0.2
Compound (SMILES): CC(=O)Nc1cccc([C@@H](CN2CCCC2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)c1.Cl
InChIKey: XTCKZGSPFWEDGY-VZYDHVRKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was evaluated for the inhibition of Opioid receptor delta 1 binding to guinea pig brain membranes, using 0.2 nM [3H]naltrindole as radioligand
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 448.39, ALogP 4.79, HBA 3, HBD 1, PSA 52.65, QED 0.66
Compound (SMILES): CC[C@@]12CCN(CC3CC3)C[C@@H]1Oc1ccc(O)cc12.Cl
InChIKey: KFFNNODYSUFAGI-QJHJCNPRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity for mouse opioid receptor mu
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 273.38, ALogP 2.92, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): Cl.O=C1CC2(CCCN(Cc3ccccc3)C2)OC=C1c1ccc(F)cc1
InChIKey: MAWHLNSDWQFZDR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards dopamine D2 receptor using radiolabeled ligand [3H]spiperone
Measurement: Ki = 8780 nM (pChEMBL 5.059999942779541)
Descriptors: MW 351.42, ALogP 4.19, HBA 3, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): CN1CCC2(CC1)OC(=S)N(C(C)(C)C)C2=O.Cl
InChIKey: CKHFXNJWQBCJEV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Compound tested in vitro for displacement of [3H]quinuclidinyl benzilate from rat cerebellum membrane expressing muscarinic M2 receptor
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 256.37, ALogP 1.39, HBA 4, HBD 0, PSA 32.78, QED 0.61
Compound (SMILES): Cl.O=C1CC2(CCN(CCc3ccccc3)CC2)OC=C1c1ccccc1
InChIKey: MTATWNSCGBABRB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards dopamine D2 receptor using radiolabeled ligand [3H]spiperone
Measurement: Ki = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 347.46, ALogP 4.09, HBA 3, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): Cl.O=C1CC2(CCN(CCc3ccccc3)CC2)OCC1c1ccc(F)cc1
InChIKey: CLOWMBBRBMKVTM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards dopamine D2 receptor using radiolabeled ligand [3H]spiperone
Measurement: Ki = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 367.46, ALogP 3.98, HBA 3, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): CC(=O)N[C@H]1CCC[C@H]2CC[C@@H](C(=O)N[C@H]3CCCN(C(=N)N)C3O)N2C1=O.Cl
InChIKey: SVRRCPAUGOAJGO-OGHSRHPJSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro ability to inhibit the activity of Trypsin
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 394.48, ALogP -1.17, HBA 5, HBD 5, PSA 151.85, QED 0.3
Compound (SMILES): Cl.O=C(CCCN1CCCC2(C1)OC(c1ccccc1)=CC2=O)c1ccc(F)cc1
InChIKey: CRDNDRRYAPDCFI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 in guinea pig striatal membrane using radiolabeled ligand [3H]spiperone
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 393.46, ALogP 4.26, HBA 4, HBD 0, PSA 46.61, QED 0.69
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccccn3)nc2c(=O)n1Cc1ccnc(C)c1.Cl
InChIKey: ZYKBAJJHVKOQFT-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: P14099
Assay: Inhibitory activity against phosphodiesterase-2 (PDE2) isolated from bovine adrenal gland
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 582.61, ALogP 4.6, HBA 11, HBD 0, PSA 123.89, QED 0.22
Compound (SMILES): CN(C)CCC1(c2ccccc2)OC=CC1=O.Cl
InChIKey: ZYWYZKGAGFBZIZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 in guinea pig striatal membrane using radiolabeled ligand [3H]spiperone
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 231.29, ALogP 1.95, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): Cl.N=C(N)N1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2
InChIKey: VSXXNHGNASPVAF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: In vitro receptor binding against Muscarinic acetylcholine receptor M2 in rat heart was determined using [3H]pirenzepine
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 317.39, ALogP 1.19, HBA 4, HBD 3, PSA 99.64, QED 0.44
Compound (SMILES): CC1CCN(CCCOc2ccc(Cl)cc2)CC1.Cl
InChIKey: ZBMSXCZBAOOUGZ-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Inhibition of [3H]-emopamil binding to Sterol delta 8-delta 7 isomerase in guinea pig liver membrane
Measurement: Ki = 9.65 nM (pChEMBL 8.020000457763672)
Descriptors: MW 267.8, ALogP 3.84, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): CSc1ccccc1NCC1=NCCN1.Cl
InChIKey: OGDPWAJDPLTWOW-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Affinity to human Alpha-1B adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 221.33, ALogP 1.82, HBA 4, HBD 2, PSA 36.42, QED 0.76
Compound (SMILES): CC(C)(C)c1cc(CNCc2cccc(NC(=N)c3cccs3)c2)cc(C(C)(C)C)c1O.Cl
InChIKey: UALMDJYQFHWXOR-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibitory concentration tested against bovine endothelial nitric oxide synthase (eNOS)
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 449.66, ALogP 6.78, HBA 4, HBD 4, PSA 68.14, QED 0.25
Compound (SMILES): CN1C2CCC1CC1(C2)OC=C(c2ccccc2)C1=O.Cl
InChIKey: LVIYUINPLJPYRR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 in guinea pig striatal membrane using radiolabeled ligand [3H]spiperone
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 269.34, ALogP 2.62, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CC(C)c1cc(CCCNCc2cccc(NC(=N)c3cccs3)c2)cc(C(C)C)c1O.Cl
InChIKey: UEIQUQKRMAKMGL-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibitory concentration tested against bovine endothelial nitric oxide synthase (eNOS)
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 449.66, ALogP 6.86, HBA 4, HBD 4, PSA 68.14, QED 0.16
Compound (SMILES): Cl.O=C1C(c2ccccc2)=COC12CCN(CCc1ccsc1)CC2
InChIKey: JGFUVFKWRFIYIS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 in guinea pig striatal membrane using radiolabeled ligand [3H]spiperone
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 339.46, ALogP 3.77, HBA 4, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): Br.Oc1cc2c(c(Br)c1O)CCNCC2c1ccccc1
InChIKey: NYAMJPQXUKPMIX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: The compound was evaluated for the binding affinity towards Dopamine receptor D2 at high affinity state.
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 334.21, ALogP 3.14, HBA 3, HBD 3, PSA 52.49, QED 0.7
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccnc(NCCO)c2c(=O)n1Cc1ccnc(C)c1.Cl
InChIKey: VIMBIPBQAKTECK-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: P14099
Assay: Inhibitory activity against phosphodiesterase-2 (PDE2) isolated from bovine adrenal gland
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 534.57, ALogP 3.03, HBA 11, HBD 2, PSA 134.03, QED 0.29
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H](CN1CCCC1)c1cccc(N)c1.Cl
InChIKey: ZMPYWGLWKIVMGP-BDQAORGHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was evaluated for the inhibition of Opioid receptor delta 1 binding to guinea pig brain membranes, using 0.2 nM [3H]naltrindole as radioligand
Measurement: Ki = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 406.36, ALogP 4.41, HBA 3, HBD 1, PSA 49.57, QED 0.72
Compound (SMILES): COC(=O)c1ccccc1SCC(CN(C)C)C(=O)c1ccc(OCc2ccccc2)cc1.Cl
InChIKey: NWSPJBGHEOBSJO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In vitro inhibition of the v-abl tyrosine kinase activity in A431 membranes using angiotensin II as phosphate acceptor as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.6, ALogP 5.21, HBA 6, HBD 0, PSA 55.84, QED 0.22
Compound (SMILES): Cl.O=C1C=C(c2ccccc2)OC2(CCN(CCc3ccccc3)CC2)C1
InChIKey: AXBOBGUYXXAAER-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards dopamine D2 receptor using radiolabeled ligand [3H]spiperone
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 347.46, ALogP 4.09, HBA 3, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): Br.N=C(NCc1ccccc1)NCc1ccccc1
InChIKey: ANPWHFWMANMCEZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]- (+)-3-PPP binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 239.32, ALogP 2.5, HBA 1, HBD 3, PSA 47.91, QED 0.57
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccnc(OCCc3ccccn3)c2c(=O)n1Cc1ccnc(C)c1.Cl
InChIKey: SUEVNYVPIOFXNY-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: P14099
Assay: Inhibitory activity against phosphodiesterase-2 (PDE2) isolated from bovine adrenal gland
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 596.64, ALogP 4.64, HBA 11, HBD 0, PSA 123.89, QED 0.2
Compound (SMILES): CN1C2CCC1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2.Cl
InChIKey: FXKCQWIUITUJFU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 341.88, ALogP 5.07, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CCSc1ccccc1NCC1=NCCN1.Cl
InChIKey: JKURLTYDYMJPLW-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Affinity to human Alpha-1B adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 235.36, ALogP 2.21, HBA 4, HBD 2, PSA 36.42, QED 0.77
Compound (SMILES): Br.CCCN(CC)CCc1ccc(F)c(O)c1
InChIKey: FHGHQRAUOMJRFQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for the inhibition of [3H]spiperone binding to dopamine receptor D2 of rat striatal membranes
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 225.31, ALogP 2.81, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): Cl.N=C(Nc1ccccc1I)NC12CC3CC(CC(C3)C1)C2
InChIKey: GENLXORCJWOREW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]- (+)-3-PPP binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 395.29, ALogP 4.2, HBA 1, HBD 3, PSA 47.91, QED 0.4
Compound (SMILES): CN(C)CC(CSc1ccccc1)C(=O)c1ccc(OCc2ccccc2)cc1.Cl
InChIKey: FDDYZQYPOMARIG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In vitro inhibition of the v-abl tyrosine kinase activity in A431 membranes using angiotensin II as phosphate acceptor as substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 405.56, ALogP 5.42, HBA 4, HBD 0, PSA 29.54, QED 0.33
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccnc(OCc3ncccn3)c2c(=O)n1Cc1ccnc(C)c1.Cl
InChIKey: RBJCBXAXUHCWBR-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 583.6, ALogP 4, HBA 12, HBD 0, PSA 136.78, QED 0.22
Compound (SMILES): Br.CCN(CCc1ccccc1)CCc1ccc(F)c(O)c1
InChIKey: WNTBEEQNAWTRHS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for the inhibition of [3H]spiperone binding to dopamine receptor D2 of rat striatal membranes
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 287.38, ALogP 3.64, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): Br.CCCN(CCC)CCc1ccc(F)c(O)c1
InChIKey: NBBPEWWHOILQIU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for the inhibition of [3H]spiperone binding to dopamine receptor D2 of rat striatal membranes
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 239.33, ALogP 3.2, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CN(C)CC(CNNC(N)=O)C(=O)c1ccc(OCc2ccccc2)cc1.Cl
InChIKey: GBXUHEYXYWRWJR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In vitro inhibition of the v-abl tyrosine kinase activity in A431 membranes using angiotensin II as phosphate acceptor as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.45, ALogP 1.8, HBA 5, HBD 3, PSA 96.69, QED 0.44
Compound (SMILES): Br.c1ccc(N2CCN(CCCCCNC3=Nc4ccccc4OC3)CC2)cc1
InChIKey: UEITZSRVSGIJGE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at cloned human D3 dopamine receptor in CHO cells using [3H]-YM 09151 as radioligand
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 378.52, ALogP 3.69, HBA 5, HBD 1, PSA 40.1, QED 0.75
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1NC(=N)Nc1ccc([N+](=O)[O-])cc1C.Cl
InChIKey: MDICSVFEWVPPEQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]- (+)-3-PPP binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 329.32, ALogP 3.58, HBA 5, HBD 3, PSA 134.19, QED 0.34
Compound (SMILES): CO[C@H]1C[C@@](O)(Cc2ccccc2)C(=O)N2[C@H](C(=O)NCc3ccc(C(=N)N)cc3)CC[C@@H]12.Cl
InChIKey: XWTKDWCPAFPSAL-AOINZQLSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The compound was evaluated for binding affinity against Prothrombin
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 450.54, ALogP 1.34, HBA 5, HBD 4, PSA 128.74, QED 0.37
Compound (SMILES): Br.CCCN(CCc1ccccc1)CCc1ccc(O)c(F)c1
InChIKey: NWZVCBKYDMPOQE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for the inhibition of [3H]spiperone binding to dopamine receptor D2 of rat striatal membranes
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 301.4, ALogP 4.03, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): Cc1ccc(SCC(CN(C)C)C(=O)c2ccc(OCc3ccccc3)cc2)cc1C.Cl
InChIKey: VWGGYLUVMOQSNA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In vitro inhibition of the v-abl tyrosine kinase activity in A431 membranes using angiotensin II as phosphate acceptor as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.62, ALogP 6.04, HBA 4, HBD 0, PSA 29.54, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCNCC2C(=O)NO)cc1.Cl
InChIKey: WNDMJNCVTIBVCL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 329.38, ALogP -0.45, HBA 6, HBD 3, PSA 107.97, QED 0.51
Compound (SMILES): C=CCN(C)C1Cc2ccccc2C(c2ccccc2)C1.Cl
InChIKey: XSOWPLNAMVJYCU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor from guinea pig brain (minus cerebellum) homogenates, using [3H]ditolylguanidine (DTG) as radioligand.
Measurement: IC50 = 1549 nM (pChEMBL 5.809999942779541)
Descriptors: MW 277.41, ALogP 4.25, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): Cl.c1ccc(C2=NC[C@H](CN3CCN(c4ccccc4)CC3)N2)cc1
InChIKey: XWQNGPJBPLHHIO-GMUIIQOCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro for its ability to displace [3H]- spiperone from cloned human dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 320.44, ALogP 2.23, HBA 4, HBD 1, PSA 30.87, QED 0.94
Compound (SMILES): Cc1cc(N2CCCCC2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)NCc5ccccn5)cc4)c3Cl)c2n1.Cl
InChIKey: YFOGBGOHJFALGC-UGAWPWHASA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of specific binding of [3H]BK at 1 nM to human bradykinin receptor B2 expressed in CHO cells by 50%.
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 751.71, ALogP 7.54, HBA 7, HBD 2, PSA 116.76, QED 0.13
Compound (SMILES): CC(=N)Nc1ccc([N+](=O)[O-])cc1.Cl
InChIKey: IDOICUCUJPRZAD-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase (eNOS) isoenzyme.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 179.18, ALogP 2, HBA 3, HBD 2, PSA 79.02, QED 0.32
Compound (SMILES): COc1cc(C(=O)N2CC[C@](CCN3CCC(C(=O)N4CCN(C)CC4)(c4cccnc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC.Cl
InChIKey: ZSVRDJGQTYTNGL-JFRIYMKVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30549
Assay: Binding affinity for NK2 receptor in HSKR-1 cells was determined by using [125 I ]-Iodohistidyl NKA.
Measurement: IC50 = 4.51 nM (pChEMBL 8.350000381469727)
Descriptors: MW 724.73, ALogP 5.4, HBA 8, HBD 0, PSA 87.68, QED 0.28
Compound (SMILES): COc1cc(C(=O)N2CC[C@](CCN3CCC(C(=O)N4CCOCC4)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC.Cl
InChIKey: UQQHUSGLRNUTHI-JFRIYMKVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30549
Assay: Binding affinity for NK2 receptor in HSKR-1 cells was determined by using [125 I ]-Iodohistidyl NKA.
Measurement: IC50 = 2.05 nM (pChEMBL 8.6899995803833)
Descriptors: MW 710.7, ALogP 6.09, HBA 7, HBD 0, PSA 80.78, QED 0.25
Compound (SMILES): CSc1ccc(C2CN3CCCC3c3c(Br)cccc32)cc1.Cl
InChIKey: NUULVIXSLQBEMD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Mus musculus
UniProt: O55192
Assay: Tested in vitro for norepinephrine (NE) neuronal uptake inhibition
Measurement: Ki = 93.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 374.35, ALogP 5.45, HBA 2, HBD 0, PSA 3.24, QED 0.64
Compound (SMILES): COc1cc(C(=O)N2CC[C@](CCN3CCC(C(=O)N4CCN(C)CC4)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC.Cl
InChIKey: RFAAWBVKOSQZKH-KYYDUREMSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30549
Assay: Binding affinity for NK2 receptor in HSKR-1 cells was determined by using [125 I ]-Iodohistidyl NKA.
Measurement: IC50 = 2.19 nM (pChEMBL 8.65999984741211)
Descriptors: MW 723.74, ALogP 6, HBA 7, HBD 0, PSA 74.79, QED 0.25
Compound (SMILES): Br.NC1Cc2cc(O)c(O)cc2C(c2ccccc2)C1
InChIKey: IFTQXCVDKYKVJW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor from guinea pig brain (minus cerebellum) homogenates, using [3H]ditolylguanidine (DTG) as radioligand.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 2.5, HBA 3, HBD 3, PSA 66.48, QED 0.69
Compound (SMILES): Cl.NC1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: XXOYOMFGJGJQRD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: 50% inhibitory concentration against human carbonic anhydrase II (HCA II) after pre-incubation for 4 min at 37 degree C
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 282.37, ALogP -0.43, HBA 6, HBD 2, PSA 120.32, QED 0.72
Compound (SMILES): COc1cc(C(=O)N2CC[C@](CCN3CCC(C(N)=O)(c4cccnc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC.Cl
InChIKey: GTYLIPNOJPRZAS-UCRKPPETSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30549
Assay: Binding affinity for NK2 receptor in HSKR-1 cells was determined by using [125 I ]-Iodohistidyl NKA.
Measurement: IC50 = 7.77 nM (pChEMBL 8.109999656677246)
Descriptors: MW 641.6, ALogP 5.11, HBA 7, HBD 1, PSA 107.22, QED 0.33
Compound (SMILES): COc1cc(C(=O)N2CC[C@](CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC.Cl
InChIKey: DAYXLOOGUORCMH-WAQYZQTGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30549
Assay: Binding affinity for NK2 receptor in HSKR-1 cells was determined by using [125 I ]-Iodohistidyl NKA.
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 640.61, ALogP 5.71, HBA 6, HBD 1, PSA 94.33, QED 0.31
Compound (SMILES): Cc1cc(N(C)C)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)NCc5ccccn5)cc4)c3Cl)c2n1.Cl
InChIKey: UHRFQXVLKZOQSD-PUBYZPQMSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of specific binding of [3H]BK at 1 nM to human bradykinin receptor B2 expressed in CHO cells by 50%.
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 711.65, ALogP 6.61, HBA 7, HBD 2, PSA 116.76, QED 0.14
Compound (SMILES): C=CCN(CC=C)C1Cc2ccccc2C(c2ccccc2)C1.Cl
InChIKey: OFRUPXFAFFGETI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor from guinea pig brain (minus cerebellum) homogenates, using [3H]ditolylguanidine (DTG) as radioligand.
Measurement: IC50 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 303.45, ALogP 4.81, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): Cc1cc(N2CCCCC2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(NC(=O)c5ccncc5)cc4)c3Cl)c2n1.Cl
InChIKey: BZDWRTXNNUATLY-YFMOEUEHSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of specific binding of [3H]BK at 1 nM to human bradykinin receptor B2 expressed in CHO cells by 50%.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 737.69, ALogP 7.86, HBA 7, HBD 2, PSA 116.76, QED 0.13
Compound (SMILES): CCOC(=O)COc1cc(C)nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)NC)cc4)c3Cl)cccc12.Cl
InChIKey: INTSNLWLZLLGJT-YFMOEUEHSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of [3H]BK (1.0 nM) binding to the human bradykinin receptor B2, expressed in CHO cells
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 693.58, ALogP 5.52, HBA 8, HBD 2, PSA 136.16, QED 0.14
Compound (SMILES): Cc1cc(O)cc(C)c1[C@@H](C)[C@@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O.Cl
InChIKey: SWMKMUPNXHWXRB-MLGHLULDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: The compound was evaluated for the binding affinity towards mu-opioid receptor by displacement of [3H]DAMGO radioligand from guinea pig ileum
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 382.46, ALogP 2.48, HBA 4, HBD 3, PSA 103.86, QED 0.75
Compound (SMILES): Cl.O=C(O)C1=CCNCC1
InChIKey: SUWREQRNTXCCBL-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 127.14, ALogP -0.01, HBA 2, HBD 2, PSA 49.33, QED 0.52
Compound (SMILES): CC(=N)Nc1ccc(C(=O)O)cc1.Cl
InChIKey: JXTQYGCIFHWZSI-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase (eNOS) isoenzyme.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 178.19, ALogP 1.79, HBA 2, HBD 3, PSA 73.18, QED 0.48
Compound (SMILES): Cl.Cl.N=C(N)c1cccc(N2CCCCN(C3CCN(CCc4ccccc4)CC3)C2=O)c1
InChIKey: AFNPIAJBSNBBDF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 419.57, ALogP 3.7, HBA 3, HBD 2, PSA 76.66, QED 0.55
Compound (SMILES): CC(=N)Nc1ccc(C(N)=O)cc1.Cl
InChIKey: KUCOYPTUHNVOEJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase (eNOS) isoenzyme.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 177.21, ALogP 1.19, HBA 2, HBD 3, PSA 78.97, QED 0.47
Compound (SMILES): Cc1cc(O)cc(C)c1[C@H](C)[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O.Cl
InChIKey: SWMKMUPNXHWXRB-HRFCLUMMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: The compound was evaluated for the binding affinity towards mu-opioid receptor by displacement of [3H]DAMGO radioligand from guinea pig ileum
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 382.46, ALogP 2.48, HBA 4, HBD 3, PSA 103.86, QED 0.75
Compound (SMILES): COC(=O)[C@H]1NC(=O)C(Cc2ccccc2)/C=C\CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C.Cl
InChIKey: DLUPLDRJCWJNLK-FIROTODESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for its binding affinity by displacement [3H]- DSLET from Opioid receptor delta 1 by using opioid radioligand binding assay
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 670.9, ALogP 3.5, HBA 9, HBD 5, PSA 159.85, QED 0.17
Compound (SMILES): Cc1cnn(C(=N)N)c1.Cl
InChIKey: LHLVUIIZODWCRP-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition against induced Nitric Oxide Synthase(iNOS)
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 124.15, ALogP -0.07, HBA 3, HBD 2, PSA 67.69, QED 0.38
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(OCC(=O)N(C)C)cc(C)nc34)c2Cl)cc1.Cl
InChIKey: CPJNPYJCNIRAMW-YFMOEUEHSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of [3H]BK (1.0 nM) binding to the human bradykinin receptor B2, expressed in CHO cells
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 692.6, ALogP 5.05, HBA 7, HBD 2, PSA 130.17, QED 0.2
Compound (SMILES): Br.Br.CC(=N)Nc1ccc(CNO)cc1
InChIKey: BWNBLBZETHTYKX-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase (eNOS) isoenzyme.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 179.22, ALogP 1.57, HBA 3, HBD 4, PSA 68.14, QED 0.32
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(OC)cc(C)nc34)c2Cl)cc1.Cl
InChIKey: PTFZAWMCKQYCDF-GYVLLFFHSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of [3H]BK (1.0 nM) binding to the human bradykinin receptor B2, expressed in CHO cells
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 621.52, ALogP 5.59, HBA 6, HBD 2, PSA 109.86, QED 0.22
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.Cl
InChIKey: REOYOKXLUFHOBV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 463.8, ALogP 5.94, HBA 4, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): CCN(CC)CCOC(=O)C1(c2ccc(N)cc2)CCCC1.Cl
InChIKey: IYZFNZSVUFXTFQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H](-)-quinuclidinyl benzilate(QNB) from muscarinic (M2) receptor in rat heart homogenates
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 304.43, ALogP 2.97, HBA 4, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): COC(=O)[C@H]1NC(=O)C(Cc2ccccc2)OCCNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C.Cl
InChIKey: HVILDAGPPRJFNN-JKNWYXLHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for its binding affinity by displacement [3H]- DSLET from Opioid receptor delta 1 by using opioid radioligand binding assay
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 674.89, ALogP 2.72, HBA 10, HBD 5, PSA 169.08, QED 0.22
Compound (SMILES): CC(=N)Nc1ccc(CCN)cc1.Cl.Cl
InChIKey: OTBYFKCGABTGED-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase (eNOS) isoenzyme.
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 177.25, ALogP 1.6, HBA 2, HBD 3, PSA 61.9, QED 0.48
Compound (SMILES): Br.Br.CNCc1ccc(NC(C)=N)cc1
InChIKey: ARVXEXLSTYBDRT-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase (eNOS) isoenzyme.
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 177.25, ALogP 1.82, HBA 2, HBD 3, PSA 47.91, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCC(N)CC1)C(=O)NCc1cnc(C)nc1N.Cl.Cl
InChIKey: PZAXYHXVUCQBBX-JQSQJEQZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibitory activity against bovine Cathepsin D
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 793.03, ALogP 1.97, HBA 10, HBD 8, PSA 246.79, QED 0.1
Compound (SMILES): Br.Br.Br.CC(=N)Nc1ccc(CNCc2cccc(C(C)=N)c2)cc1
InChIKey: VWKCKZQAQJLJEO-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase (eNOS) isoenzyme.
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 294.4, ALogP 3.77, HBA 3, HBD 4, PSA 71.76, QED 0.48
Compound (SMILES): CN1CCN(c2nncc3ccccc23)CC1.Cl
InChIKey: LTMQHWIPZZHHSV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Compound was evaluated for its binding affinity for Muscarinic acetylcholine receptor M2 by measuring displacement of [3H]- NMS ligand from rat cardiac cells.
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 228.3, ALogP 1.38, HBA 4, HBD 0, PSA 32.26, QED 0.74
Compound (SMILES): Cl.NC[C@@H]1O[C@H](c2ccccc2)Cc2c(O)cccc21
InChIKey: DIYPFWJJZMUWIU-MOGJOVFKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 255.32, ALogP 2.71, HBA 3, HBD 2, PSA 55.48, QED 0.87
Compound (SMILES): Cl.NC[C@H]1O[C@H](c2ccccc2)Cc2c1ccc(Br)c2O
InChIKey: XAJYZZVCTFHTRT-LDXVYITESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2
Measurement: Ki = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 334.21, ALogP 3.47, HBA 3, HBD 2, PSA 55.48, QED 0.88
Compound (SMILES): CSCC1NC(c2c[nH]c3c(N)ncnc23)C(O)C1O.Cl
InChIKey: DEDLSMPMUNDIQB-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Equilibrium dissociation constant towards human 5'-methylthioadenosine phosphorylase
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 295.37, ALogP -0.36, HBA 7, HBD 5, PSA 120.08, QED 0.52
Compound (SMILES): COc1ccc2c(CCCN3CCCC[C@@H]3C)cccc2c1.Cl
InChIKey: UNFSRNQGFAYCLF-NTISSMGPSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](+/-)-emopamil from delta8-delta7 sterol isomerase (SI) site in guinea pig liver membranes
Measurement: Ki = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 297.44, ALogP 4.66, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): Cl.Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIKey: NFKPPSNTQMFDIW-KQGICBIGSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.5, ALogP 5.39, HBA 2, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): CN1CCN(c2cc(-c3ccccc3)cnn2)CC1.Cl
InChIKey: AVNGVDFYPXCVIG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Compound was evaluated for its binding affinity for Muscarinic acetylcholine receptor M2 by measuring displacement of [3H]- NMS ligand from rat cardiac cells.
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 254.34, ALogP 1.9, HBA 4, HBD 0, PSA 32.26, QED 0.82
Compound (SMILES): COc1ccc2c(CCCCN3CCC(C)(C)CC3)cccc2c1.Cl
InChIKey: IGRYPWVPLYGZNT-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](+/-)-emopamil from delta8-delta7 sterol isomerase (SI) site in guinea pig liver membranes
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 325.5, ALogP 5.29, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): COc1ccc2c(c1)CCCC2CCCCN1CCC(C)(C)CC1.Cl
InChIKey: GAGIBVCQJSKBLH-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](+/-)-emopamil from delta8-delta7 sterol isomerase (SI) site in guinea pig liver membranes
Measurement: Ki = 4.11 nM (pChEMBL 8.390000343322754)
Descriptors: MW 329.53, ALogP 5.41, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): Cc1ccccc1/C(=N/OCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C.Cl
InChIKey: CZIAWXYEFQFNKZ-TUVDUWEGSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 386.52, ALogP 3.93, HBA 5, HBD 1, PSA 62.13, QED 0.44
Compound (SMILES): Cl.O=C1c2sccc2CCC1CCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: VCVKDKPZVLKZPY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro ability to displace [3H]spiperone binding from dopamine receptor D2 in rat striatal membrane.
Measurement: Ki = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 398.5, ALogP 5.04, HBA 5, HBD 0, PSA 46.34, QED 0.62
Compound (SMILES): CC1(C)SSC(C)(C)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O.Cl
InChIKey: RPXFYPJXANZTMT-YWQMVABISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for its binding affinity by displacement [3H]- DSLET from Opioid receptor delta 1 by using opioid radioligand binding assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 645.8, ALogP 1.11, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCN(C(=O)CN)CC2C(=O)NO)cc1.Cl
InChIKey: ZBMBWHUMSXZQLX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 386.43, ALogP -1.25, HBA 7, HBD 3, PSA 142.27, QED 0.42
Compound (SMILES): CCC/N=C(\N)n1cccn1.Cl
InChIKey: SMTGBEIHRBSAIR-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Time dependent inhibition against neuronal Nitric Oxide Synthase(nNOS)
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 152.2, ALogP 0.46, HBA 3, HBD 1, PSA 56.2, QED 0.49
Compound (SMILES): CCC1(OC(=O)CN)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)cccc3nc2-1.Cl
InChIKey: KNBPEESJGVPSHT-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of Topoisomerase I by cleavage complex formation in intact human HL-60 cells
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 420.43, ALogP 1.17, HBA 9, HBD 2, PSA 139.53, QED 0.37
Compound (SMILES): Cl.O=C(Nc1ccc(C(=O)N2C[C@H]3CSCCN3Cc3ccccc32)c(Cl)c1)c1ccccc1-c1ccccc1
InChIKey: JTGGAFQKSNSCJZ-UQIIZPHYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]AVP binding to recombinant human vasopressin V2 receptor
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 554.12, ALogP 6.84, HBA 4, HBD 1, PSA 52.65, QED 0.3
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOCC)c1)C(C)C.Cl
InChIKey: IKTGLHYXRASBSS-XYUKMIKUSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of marmoset plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 494.72, ALogP 4.34, HBA 6, HBD 3, PSA 103.04, QED 0.25
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCO)c1)C(C)C.Cl
InChIKey: KOWUZRLVBSTVII-HBEUCGSTSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of marmoset plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 466.66, ALogP 3.29, HBA 6, HBD 4, PSA 114.04, QED 0.26
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCOCCOC)c1)C(C)C.Cl
InChIKey: HHDNGKQNGNOEBF-XYUKMIKUSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of marmoset plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 510.72, ALogP 3.57, HBA 7, HBD 3, PSA 112.27, QED 0.23
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NC[C@@H](C)C(N)=O)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: VWJXFBSKJOCKEN-AXJOLAQLSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of renin in marmoset plasma
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 537.74, ALogP 2.9, HBA 7, HBD 4, PSA 146.13, QED 0.2
Compound (SMILES): CNC(=O)[C@@H](C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C.Cl
InChIKey: CMGGQCFXWKXGFM-OJFAKLSHSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of renin in marmoset plasma
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 551.77, ALogP 3.16, HBA 7, HBD 4, PSA 132.14, QED 0.19
Compound (SMILES): CNC(=O)[C@H](C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C.Cl
InChIKey: CMGGQCFXWKXGFM-PWHPRNDVSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of renin in marmoset plasma
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 551.77, ALogP 3.16, HBA 7, HBD 4, PSA 132.14, QED 0.19
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCO)C(C)C)ccc1OC.Cl
InChIKey: VKAJDPXDBNQNRO-HBEUCGSTSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of marmoset plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 482.66, ALogP 2.53, HBA 7, HBD 4, PSA 123.27, QED 0.24
Compound (SMILES): COCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C.Cl
InChIKey: DEBJFEQFCUMPRW-QFUPZHBKSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of marmoset plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 496.69, ALogP 3.18, HBA 7, HBD 3, PSA 112.27, QED 0.25
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: BSJUIBZAXCXFMZ-NATPOTRJSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of renin in marmoset plasma
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 551.77, ALogP 3.29, HBA 7, HBD 4, PSA 146.13, QED 0.19