lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccccc1C(c1ccccc1Cl)N1[C@@H]2CC[C@H]1C[C@@]1(CNc3ccccc31)C2
InChIKey: YERPMCNHCLFPQB-MZNYFNKISA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human cloned nociceptin receptor expressed in CHO cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 449.43, ALogP 7.07, HBA 2, HBD 1, PSA 15.27, QED 0.46
Compound (SMILES): Fc1ccc2c(c1)[C@]1(CN2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: UJWRBOKPPNAWPV-MZNYFNKISA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human cloned nociceptin receptor expressed in CHO cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 467.42, ALogP 7.21, HBA 2, HBD 1, PSA 15.27, QED 0.44
Compound (SMILES): Cc1ccc2c(c1)[C@]1(CN2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: SKNMRDLSLFEXCX-JXHXNGGNSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human cloned nociceptin receptor expressed in CHO cells
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 463.45, ALogP 7.38, HBA 2, HBD 1, PSA 15.27, QED 0.44
Compound (SMILES): NC[C@@]1(Cc2ccccc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: QRAJWIFPCXGNCX-BWSICMMHSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human cloned nociceptin receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 465.47, ALogP 6.9, HBA 2, HBD 1, PSA 29.26, QED 0.43
Compound (SMILES): CC(=O)NC[C@@]1(Cc2ccccc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: HCIJXCOGCVILIU-OLFAKPFBSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human cloned nociceptin receptor expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 507.51, ALogP 7.07, HBA 2, HBD 1, PSA 32.34, QED 0.37
Compound (SMILES): CCN(CC)C(=O)/C=C1\CC[C@H]2[C@@H]3CCC4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XZGUOAXOYPYCGD-HZOGATPVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 400.61, ALogP 4.64, HBA 2, HBD 0, PSA 40.62, QED 0.65
Compound (SMILES): CCN1C(=O)CC[C@@]2(C)C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCCO1
InChIKey: CAJALTAVRYNFRC-PFVSVWKBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 359.55, ALogP 4.79, HBA 2, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): C[C@]12CCC(=O)NC1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCCO1
InChIKey: OHOUPBLLXCZHSW-UBDFTEGXSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 331.5, ALogP 4.06, HBA 2, HBD 1, PSA 38.33, QED 0.73
Compound (SMILES): CC(=O)N[C@@H]1CC[C@H]2[C@@H]3CCC4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RXWSIYXODMULPM-MPBNOASSSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.51, ALogP 3.35, HBA 2, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): CN1C(=O)CC[C@@]2(C)C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCCO1
InChIKey: QNMBJXHTULXJII-ULLFSZOISA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 345.53, ALogP 4.4, HBA 2, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](OC(=O)[C@@H](CO)c1ccccc1)C2
InChIKey: PIPAJLPNWZMYQA-YVSFHVDLSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 304.41, ALogP 2.08, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): CCCn1c2c(ccc1=O)C(NCCc1cccs1)CCC2.O=C(O)/C=C/C(=O)O
InChIKey: MYIWAAGLSJCKQA-WLHGVMLRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Acetylcholinesterase inhibitory activity in rat striatal homogenates
Measurement: IC50 = 5970 nM (pChEMBL 5.21999979019165)
Descriptors: MW 316.47, ALogP 3.53, HBA 4, HBD 1, PSA 34.03, QED 0.88
Compound (SMILES): COc1ccc(O[C@H]2C[C@H](C(=O)N[C@H](CCSC)C(=O)O)N(C/C=C/[C@@H](N)CS)C2)cc1OC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: AGQIBKICDZAUPI-SAGNCDKHSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: In vitro inhibitory activity against Geranylgeranyl transferase in the geranylgeranylation of H-ras-CAIL protein
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 513.68, ALogP 1.66, HBA 9, HBD 4, PSA 123.35, QED 0.22
Compound (SMILES): CCCCC[C@H](O)/C=C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC
InChIKey: HRMXTCJALNSXBX-BUYFNONLSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat basophilic leukemia-1 (RBL-1) 5-lipoxygenase
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 362.55, ALogP 6.06, HBA 3, HBD 1, PSA 46.53, QED 0.16
Compound (SMILES): CCCCC[C@H](O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)OC
InChIKey: ZGQAWLCSJFHXDF-QIOBGPQXSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat basophilic leukemia-1 (RBL-1) 5-lipoxygenase
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 334.5, ALogP 5.28, HBA 3, HBD 1, PSA 46.53, QED 0.2
Compound (SMILES): CCCCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)OC(C)=O
InChIKey: AGAAOHXFBRGCFM-UZOJNLMYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat basophilic leukemia-1 (RBL-1) 5-lipoxygenase
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 362.51, ALogP 5.76, HBA 3, HBD 1, PSA 63.6, QED 0.17
Compound (SMILES): CCCCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)OC)OC(C)=O
InChIKey: FNLWSCDJCANMJT-XWYIBKHPSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat basophilic leukemia-1 (RBL-1) 5-lipoxygenase
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 376.54, ALogP 5.85, HBA 4, HBD 0, PSA 52.6, QED 0.16
Compound (SMILES): CCCCC[C@H](O)/C=C/C=C\C/C=C\C/C=C\CCCCCC(=O)O
InChIKey: JALSVOZEVSMDLQ-IZCUWNJCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat basophilic leukemia-1 (RBL-1) 5-lipoxygenase
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 348.53, ALogP 5.97, HBA 2, HBD 2, PSA 57.53, QED 0.21
Compound (SMILES): CCCCC[C@@H](/C=C\C=C/C/C=C\CCCCC(=O)O)OC
InChIKey: SDZJPCOJNZFBTF-FUPYKCJSSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat basophilic leukemia-1 (RBL-1) 5-lipoxygenase
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 308.46, ALogP 5.29, HBA 2, HBD 1, PSA 46.53, QED 0.27
Compound (SMILES): CCCCC[C@H](O)/C=C\C=C/C/C=C\CCCCCCC(=O)O
InChIKey: IUKXMNDGTWTNTP-VFHXCWEZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat basophilic leukemia-1 (RBL-1) 5-lipoxygenase
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 322.49, ALogP 5.41, HBA 2, HBD 2, PSA 57.53, QED 0.24
Compound (SMILES): CCCCC[C@H](O)/C=C/C=C\CCCCCCCCCC(=O)O
InChIKey: ZTRWPEHMGCHTIT-XMSPSUPSSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat basophilic leukemia-1 (RBL-1) 5-lipoxygenase
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 324.51, ALogP 5.64, HBA 2, HBD 2, PSA 57.53, QED 0.29
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O/C(=C\Cl)[C@@H](O)[C@H]1O
InChIKey: CHJNOSMDBFGGQH-QCUWZOMOSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10760
Assay: Activity determined in rat liver S-adenosyl-L-homocysteine hydrolase and expressed as Kinactivator values; NA= not applicable
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 283.68, ALogP -0.26, HBA 8, HBD 3, PSA 119.31, QED 0.66
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CC[C@H]2O
InChIKey: QZIGLSSUDXBTLJ-SFFUCWETSA-N
Target: ATP-binding cassette sub-family C member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15439
Assay: TP_TRANSPORTER: inhibition of E217betaG uptake in membrane vesicles from MRP4-expressing Sf9 cells
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 352.45, ALogP 3.09, HBA 4, HBD 2, PSA 83.83, QED 0.8
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: URPYMXQQVHTUDU-CXVKLQMGSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Affinity against Neuropeptide Y1 receptor on SK-N-MC human neuroblastoma cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 4253.71
Compound (SMILES): CCOC(=O)C1=C(C)[N+](C)(C)c2ccc3c(c21)CN1CCc2cc(OC)ccc2C1O3.[I-]
InChIKey: KEULHYWQKUQHOL-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for its binding affinity at human muscarinic receptor m1 by displacement of [3H]-NMS radioligand using membranes from transfected chinese hamster ovarian cell at 100 nM concentration
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 421.52, ALogP 4.02, HBA 5, HBD 0, PSA 48, QED 0.55
Compound (SMILES): N[C@H]1CC[C@H]([C@H](NC(=O)[C@@H]2CC[C@H]3CN(C(=O)CCc4ccccc4)CC(=O)N32)C(=O)c2nccs2)CC1
InChIKey: FJLQUAUIJFZSGX-XHVFSLISSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin(FIIa)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 537.69, ALogP 2.16, HBA 7, HBD 2, PSA 125.7, QED 0.5
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2cccc3ccccc23)CN1C/C=C/C(N)CS)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: OYAVWPGJVMCYBE-CGZZVGNZSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: In vitro inhibitory activity against Geranylgeranyl transferase in the geranylgeranylation of H-ras-CAIL protein
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 503.69, ALogP 2.8, HBA 7, HBD 4, PSA 104.89, QED 0.26
Compound (SMILES): COC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: WPCFURQHDKJTAG-BUASJALBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 846.04, ALogP 3.49, HBA 10, HBD 7, PSA 221.49, QED 0.07
Compound (SMILES): COC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: GDWNAJGFHLZQOE-RVOSYNNASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 812.02, ALogP 3.09, HBA 10, HBD 7, PSA 221.49, QED 0.09
Compound (SMILES): COC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)C
InChIKey: MOOSDYDAYNVGTR-UEGJGPFLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 705.89, ALogP 1.12, HBA 9, HBD 7, PSA 212.26, QED 0.09
Compound (SMILES): COC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](NS(=O)(=O)CCNC(=O)OCc1ccccc1)C(C)C
InChIKey: CNXLUUQKOJCLBL-RMUMUDQSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 757.95, ALogP 1.1, HBA 11, HBD 7, PSA 238.56, QED 0.08
Compound (SMILES): COC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)C
InChIKey: WWRLILFLYDWLOD-FWGUYBTESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 733.95, ALogP 1.9, HBA 9, HBD 7, PSA 212.26, QED 0.06
Compound (SMILES): COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(OC)c3)cc2)cc(OC)c1
InChIKey: HJSSPYJVWLTYHG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of p110 beta (unknown origin)
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 599.67, ALogP 5.76, HBA 9, HBD 3, PSA 140.77, QED 0.18
Compound (SMILES): Cc1cc2c(C(C)C)c(O)c(O)c(/C=N/O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(/C=N/O)c2c1O
InChIKey: UMROJVTVEZTZQH-BQVZVJNFSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: The compound was tested for inhibitory activity against Aldose reductase from human placenta
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 548.59, ALogP 6.37, HBA 10, HBD 8, PSA 186.56, QED 0.06
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](N)Cc1ccccc1
InChIKey: OHFBCDFWQFKELV-KNIQQNQGSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibition of porcine pepsin at pH 4
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 748.88, ALogP -0.19, HBA 10, HBD 8, PSA 246.73, QED 0.07
Compound (SMILES): COC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: GDWNAJGFHLZQOE-CAYFOIAYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin at pH 6.0
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 812.02, ALogP 3.09, HBA 10, HBD 7, PSA 221.49, QED 0.09
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)C(C)C
InChIKey: PEUSZTDUWXURQK-BZRHSMGTSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibition of porcine pepsin at pH 4.0 (time-dependent inhibition, T1/2>30 s)
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 710.87, ALogP 0.5, HBA 9, HBD 7, PSA 218.05, QED 0.1
Compound (SMILES): COC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIKey: QWBOCOHZLMYOIA-ZCSJZHTNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin at pH 6.0
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 841.02, ALogP 2.3, HBA 11, HBD 9, PSA 265.96, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(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)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RGRJAYIFMWMDJD-IMISAUSMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin at pH 7.4
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1023.25
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: AXPZKKXXAVKYMP-BMALBKBCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin at pH 7.4
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 957.19, ALogP 1.34, HBA 10, HBD 9, PSA 286.91, QED 0.06
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CCCN
InChIKey: MIDSCNPYWQVXPP-XMZLAPHDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin at pH 7.4
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 864.1, ALogP 2.05, HBA 10, HBD 7, PSA 238.36, QED 0.05
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COC(=O)C(C)(C)C
InChIKey: AIVLRUHSRSDVJP-NWCBYQDHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin at pH 7.4
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 728.89, ALogP 1.74, HBA 10, HBD 6, PSA 217.91, QED 0.11
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)COC(=O)C(C)(C)C
InChIKey: LKKZJXADTMQDID-NWCBYQDHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin at pH 7.4
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 704.91, ALogP 2.82, HBA 9, HBD 5, PSA 189.23, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(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](N)Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ODUCLFWAICXWKU-CGPBGQDFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin at pH 7.4
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 953.16, ALogP 0.47, HBA 11, HBD 10, PSA 312.51, QED 0.04
Compound (SMILES): OCN(CO)[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: FVQHFBXRTUONCK-PQFOHKHZSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibitory activity against porcine maltase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 253.25, ALogP -4.23, HBA 8, HBD 7, PSA 144.85, QED 0.25
Compound (SMILES): OC[C@@]1(O)C[C@H](N[C@@H]2CCCC[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: STUARDXZEPMAOG-QLHLUDRRSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibitory activity against porcine maltase
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 291.34, ALogP -2.54, HBA 7, HBD 7, PSA 133.41, QED 0.3
Compound (SMILES): OC[C@@]1(O)C[C@H](NCC2CCCCC2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: DOBDJEXJWANLPV-HPCHECBXSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibitory activity against porcine maltase
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 289.37, ALogP -1.27, HBA 6, HBD 6, PSA 113.18, QED 0.38
Compound (SMILES): OC[C@@]1(O)C[C@H](NC2CCCCC2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: XJQJIDGNJCASBE-WJTVCTBASA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibitory activity against porcine maltase
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 275.35, ALogP -1.51, HBA 6, HBD 6, PSA 113.18, QED 0.37
Compound (SMILES): OC[C@@]1(O)C[C@H](NCc2ccc(Br)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: PFWHDZLKURSKGO-HPCHECBXSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibitory activity against porcine maltase
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 362.22, ALogP -0.88, HBA 6, HBD 6, PSA 113.18, QED 0.41
Compound (SMILES): OCC1=C[C@H](NC(CO)CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: IPQJPZKISYBTAQ-JXUBOQSCSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibitory activity against porcine maltase
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 249.26, ALogP -3.69, HBA 7, HBD 7, PSA 133.41, QED 0.25
Compound (SMILES): OC[C@@]1(O)C[C@H](NCCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: OWHANSQDQANFQZ-RMEBNNNOSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibitory activity against porcine maltase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 297.35, ALogP -1.6, HBA 6, HBD 6, PSA 113.18, QED 0.39
Compound (SMILES): CC(C)=CCC/C(C)=C/CN[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: GJCPDBXQCCIZHF-QNPCYZPRSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibitory activity against porcine maltase
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 329.44, ALogP -0.15, HBA 6, HBD 6, PSA 113.18, QED 0.36
Compound (SMILES): OC[C@@]1(O)C[C@H](N[C@H]2CCCC[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: STUARDXZEPMAOG-UFDUNBMBSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibitory activity against porcine maltase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 291.34, ALogP -2.54, HBA 7, HBD 7, PSA 133.41, QED 0.3
Compound (SMILES): OCC(CO)N[C@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: LWJUMCBIHCZWBT-JTBFQXKRSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibitory activity against porcine maltase
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 251.28, ALogP -3.61, HBA 7, HBD 7, PSA 133.41, QED 0.27
Compound (SMILES): OC[C@@]1(O)C[C@H](NCc2cccs2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: KLNDXAVLMZTDIY-SVNGYHJRSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibitory activity against porcine maltase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 289.35, ALogP -1.58, HBA 7, HBD 6, PSA 113.18, QED 0.4
Compound (SMILES): CC(C)(C)c1cc(CN[C@H]2C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]2O)cc(C(C)(C)C)c1O
InChIKey: BBRZVSLCNOFDAH-WTLZFGJLSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibitory activity against porcine maltase
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 411.54, ALogP 0.66, HBA 7, HBD 7, PSA 133.41, QED 0.39
Compound (SMILES): OC[C@@]1(O)C[C@H](NC/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: ONPHRCLQNNGLIT-TZQHNGSUSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibitory activity against porcine maltase
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 309.36, ALogP -1.13, HBA 6, HBD 6, PSA 113.18, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)/C=C(\C)C(F)(F)F)cc1
InChIKey: YRHITVXBVIHFSC-TVKFJPDASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 542.62, ALogP 3.94, HBA 5, HBD 2, PSA 95.94, QED 0.4
Compound (SMILES): C/C(=C\C(=O)N(C)[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1cccs1)S(=O)(=O)c1cc(F)c(F)cc1F)C(F)(F)F
InChIKey: JWCCNKRACRPOPV-JHYFLRLNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 620.64, ALogP 5.3, HBA 5, HBD 1, PSA 77.92, QED 0.18
Compound (SMILES): OC[C@@]1(O)C[C@H](NCc2cccnc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: MFCHTDLTWBIGGR-WJTVCTBASA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibitory activity against porcine maltase
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 284.31, ALogP -2.25, HBA 7, HBD 6, PSA 126.07, QED 0.37
Compound (SMILES): FC(F)(F)c1ccc(Nc2nccc3nc(-c4ncccc4C(F)(F)F)cnc23)nc1
InChIKey: JFUHYAPCHSLTPD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsazepine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 436.32, ALogP 5.26, HBA 6, HBD 1, PSA 76.48, QED 0.44
Compound (SMILES): FC(F)(F)c1ccc(Nc2cnnc3cc(-c4ncccc4C(F)(F)F)ccc23)nc1
InChIKey: ATASWRYUIFKJNI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsazepine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 435.33, ALogP 5.87, HBA 5, HBD 1, PSA 63.59, QED 0.41
Compound (SMILES): FC(F)(F)c1ccc(Nc2cncc3nc(-c4ncccc4C(F)(F)F)ccc23)nc1
InChIKey: QJKXKADYJBPRRS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsazepine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 435.33, ALogP 5.87, HBA 5, HBD 1, PSA 63.59, QED 0.41
Compound (SMILES): CN1CC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCC(C)(C)CC3)c2)CN(C)C1=NC#N
InChIKey: LTYFCBHZCORHHY-JVCXMKTPSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human FMS by fluorescence polarization
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 470.58, ALogP 3.93, HBA 5, HBD 2, PSA 124.2, QED 0.65
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: VKWWONDOCUPZRG-RESQWGQQSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding activity against Endothelin A receptor of Porcine aortic smooth muscle membranes
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 598.7, ALogP 0.73, HBA 6, HBD 7, PSA 198.59, QED 0.23
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2cc3ccccc3[nH]2)NC(=O)CC2(CCCCC2)SSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: DWTAMXHTYCZNJY-CKNRHVEPSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: In vitro anti-oxytocic activity with out Mg2+.
Measurement: Kd = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 1001.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CC2(CCCCC2)SSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: MWODLZMVDVZXMT-LFTZUNENSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: In vitro antioxycic activity with out Mg2+.
Measurement: Kd = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1154.42
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2cc3ccccc3[nH]2)NC(=O)CC2(CCCCC2)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: DWTAMXHTYCZNJY-OJYNAKEJSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: In vitro anti-oxytocic activity with out Mg2+.
Measurement: Kd = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 1001.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CC2(CCCCC2)SSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: XYAQUABLEDHOGT-SBVBAWPFSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: In vitro anti-oxytocic activity with out Mg2+.
Measurement: Kd = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 992.23, ALogP -0.21, HBA 14, HBD 10, PSA 332.99, QED 0.11
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CC2(CCCCC2)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: HAEPTDJWQAMIKL-COYKKQFMSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: In vitro anti-oxytocic activity with out Mg2+.
Measurement: Kd = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 992.23, ALogP -0.25, HBA 14, HBD 10, PSA 330.78, QED 0.1
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CC2(CCCCC2)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: XNFZULVFMCTJAC-YKVWRKJBSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: In vitro antioxycic activity with out Mg2+.
Measurement: Kd = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 1154.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC
InChIKey: DSMUKWFJDJBLAH-OLHGYSNRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV protease
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 948.13, ALogP -0.16, HBA 12, HBD 10, PSA 303.48, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c(I)cc(O)cc1I)NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: PPXUTBXNPYFTJE-LLICEDOBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV protease
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 1133.86
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: RQWXQPUPZQYIPH-YGIAUNGMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV protease
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 942.17, ALogP 3.55, HBA 11, HBD 7, PSA 247.59, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: NKGFXQFPOMCFCW-GWZRBQKZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV protease
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 786.93, ALogP 2.05, HBA 9, HBD 7, PSA 229.49, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cccc(-c2ccccc2)c1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: PEHYUOZNWCECQW-YGIAUNGMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV protease
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 942.17, ALogP 3.55, HBA 11, HBD 7, PSA 247.59, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIKey: ZPWRQTPKKQTFGK-IASJRXNISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV protease
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 909.1, ALogP -0.64, HBA 12, HBD 9, PSA 287.69, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)OC
InChIKey: INUANYYURUAECY-RNJHDYKXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV protease
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 959.15, ALogP 0.51, HBA 12, HBD 9, PSA 287.69, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: XXYFRPDUPYAGTR-XBKZSQNZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV protease
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 773.97, ALogP 0.29, HBA 10, HBD 7, PSA 238.36, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: MJOXWVYKMFPFPL-CZEFAMRJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV protease
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 861.05, ALogP -1.23, HBA 12, HBD 9, PSA 287.69, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: MJOXWVYKMFPFPL-ZQESPGOHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV protease
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 861.05, ALogP -1.23, HBA 12, HBD 9, PSA 287.69, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: HQSYJTSMBLPORS-VIFRBTMTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV protease
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 799.97, ALogP 1.71, HBA 9, HBD 7, PSA 221.29, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)OC
InChIKey: CVQBZPGFVBDMPA-NYUZPYMZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV protease
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 872.04, ALogP 3.35, HBA 10, HBD 6, PSA 222.15, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: DENZMIJKOPPLPN-RUHJUAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV protease
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 916.13, ALogP 3.03, HBA 11, HBD 7, PSA 247.59, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: YMCIGLFRYYXRRQ-GYUUCFGJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV protease
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 880.1, ALogP 2.27, HBA 11, HBD 7, PSA 247.59, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIKey: ZZHSDDNNVHINCL-UMPYRYMGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV protease
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 821.98, ALogP 2.19, HBA 10, HBD 6, PSA 222.15, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: JTGOXFUSCPOXKE-LKKGRSTGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV protease
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 820.99, ALogP 1.77, HBA 9, HBD 7, PSA 224.95, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)NCCc1ccccn1
InChIKey: QZJIXDLJPKMZRG-RXSDZWIDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV protease
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 743.91, ALogP 1.99, HBA 9, HBD 6, PSA 205.08, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIKey: QDSIURMOHBBWLV-VIFRBTMTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV protease
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 800.95, ALogP 2.14, HBA 10, HBD 6, PSA 218.49, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCc1ccccc1)C(=O)OC
InChIKey: WDNXPQBQMYPKKS-HGAYIGNCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV protease
Measurement: Ki = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 923.12, ALogP -0.25, HBA 12, HBD 9, PSA 287.69, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIKey: QDSIURMOHBBWLV-BBBVZJOMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 3.999 nM (pChEMBL 8.399999618530273)
Descriptors: MW 800.95, ALogP 2.14, HBA 10, HBD 6, PSA 218.49, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: BAUWWONEVLTNTD-PBUHUEOWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV protease
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 832.05, ALogP 1.68, HBA 11, HBD 7, PSA 247.59, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: XCAAQMRCLAUNPI-MUHKWQAHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV protease
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 752.91, ALogP 1.55, HBA 10, HBD 6, PSA 218.49, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)OC
InChIKey: YTGBNPLWRGBBLZ-YZMFAPGLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV protease
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 851.01, ALogP 3.29, HBA 10, HBD 6, PSA 218.49, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIKey: ZZHSDDNNVHINCL-LKKGRSTGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV protease
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 821.98, ALogP 2.19, HBA 10, HBD 6, PSA 222.15, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)NCCc1ccccn1
InChIKey: IFXYFJYLXAUGGL-FIEFRQEWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV protease
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 764.93, ALogP 2.05, HBA 9, HBD 6, PSA 208.74, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: UOQROKVTYGNUDX-RKSIKFJGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV protease
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 773.93, ALogP 1.61, HBA 10, HBD 6, PSA 222.15, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: SLLLAIADHHHUAB-OSCZITEQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV protease
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 718.89, ALogP 1.15, HBA 10, HBD 6, PSA 218.49, QED 0.12
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: UTXUNQJCIJXTTP-ZXTFRPFZSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards cloned human somatostatin 1 (hsst) receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1170.81
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](N)Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: BQQAFUIHJKWSBW-MERDQZKQSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards cloned human somatostatin 1 (hsst) receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1220.87
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: KTIGNXBRZAWHJO-HVPGKEBDSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards cloned human somatostatin 1 (hsst) receptor
Measurement: IC50 = 1044 nM (pChEMBL 5.980000019073486)
Descriptors: MW 1194.45
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](N)Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: BQQAFUIHJKWSBW-BQLUMLOISA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards cloned human somatostatin 1 (hsst) receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1220.87
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: XVFXESPOILVUDH-FFIOCWSKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity of the Compound was tested against HIV protease enzyme.
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 766.89, ALogP 1.08, HBA 10, HBD 6, PSA 235.56, QED 0.11
Compound (SMILES): CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4N(N)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DFEHVAXVFGVOIU-IKRAPHRESA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 387.57, ALogP 3.7, HBA 3, HBD 1, PSA 66.64, QED 0.59
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(C)C)N2C=C[C@@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O)C2=O
InChIKey: OZKMIBSHXHXREB-JTZJCOQBSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Inhibition of eledoisin binding to NK-2 receptor in rat vas deferens
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 820.97, ALogP -0.48, HBA 10, HBD 8, PSA 258.23, QED 0.14
Compound (SMILES): CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4N(O)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: HHROUKGGPXNOOL-IKRAPHRESA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 388.55, ALogP 4.22, HBA 3, HBD 1, PSA 60.85, QED 0.74
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)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)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O
InChIKey: UOZNHCRYDKDJFS-UOFLAKNYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human Somatostatin receptor type 1 (sst1) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1580.81
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)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)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: XOOYWFHODVEJSJ-HKAUCOMESA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human Somatostatin receptor type 1 (sst1) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 1560.83
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: QWCYXACOKNVCPA-AWNVDPIYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human Somatostatin receptor type 1 (sst1) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 1521.79