lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCOC(=O)N1c2ccccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
InChIKey: FGFRCYMWXMAKFR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration for 50% inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 380.37, ALogP 4.1, HBA 3, HBD 1, PSA 58.64, QED 0.63
Compound (SMILES): O=C1c2ccc(O)cc2[C@@]23CCCC[C@H]2[C@@H]1NCC3
InChIKey: QPSFDJPYIFLKBV-DUVNUKRYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against opioid receptor mu 1 using [3H]DAMGO as radioligand in guinea pig brain membranes.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 257.33, ALogP 2.38, HBA 3, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1
InChIKey: YYNNRJWNBXEQTP-CQSZACIVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9 (concentration required for 50% inhibition of enzyme activity)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 384.25, ALogP 2.42, HBA 3, HBD 2, PSA 83.47, QED 0.8
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C#Cc2ccccc2)cc1
InChIKey: VFURABQMPHTDQE-JOCHJYFZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9 (concentration required for 50% inhibition of enzyme activity)
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 405.48, ALogP 3.06, HBA 3, HBD 2, PSA 83.47, QED 0.62
Compound (SMILES): Cc1c(CC(=O)O)c2cc(OCCCO)ccc2n1C(=O)c1ccc(Cl)cc1
InChIKey: ITWLDOMLMXREQO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of Aldose reductase (AR)
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 401.85, ALogP 3.68, HBA 5, HBD 2, PSA 88.76, QED 0.59
Compound (SMILES): C[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3cccc4c(N(C)C)cccc34)[C@H]12
InChIKey: VSHOGRNAHIXNQF-XVYJZYCRSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Potency against human cytomegalovirus protease in HCMV pNA assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 538.67, ALogP 2.44, HBA 6, HBD 0, PSA 98.31, QED 0.54
Compound (SMILES): CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(N)nc1C
InChIKey: UBCBHGGCRITWCL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated to inhibit the thrombin enzyme
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 483.59, ALogP 2.34, HBA 7, HBD 3, PSA 136.18, QED 0.4
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(O)c2ccccc2n1)C(=O)Nc1ccc(F)cc1F
InChIKey: UZDBJPXPHOJFSW-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) in rat hepatic microsomes by using AIV assay.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 516.66, ALogP 7.38, HBA 5, HBD 2, PSA 78.35, QED 0.13
Compound (SMILES): CCCCCCCN(CCCCCSc1ncccn1)C(=O)Nc1ccc(F)cc1F
InChIKey: HWAUZUVZWBIKKX-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) in rat hepatic microsomes by using AIV assay.
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 450.6, ALogP 6.52, HBA 4, HBD 1, PSA 58.12, QED 0.2
Compound (SMILES): O=C1C2Oc3c(O)ccc4c3C23CCN(CC2CC2)C(C4)[C@]3(O)CC12Cc1cc3ccccc3cc1C2
InChIKey: PEUJKQAYBIGLSJ-NYQIEFAASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: The compound tested for agonistic activity against Opioid receptor mu 1 using [3H]- DAMGO as the radioligand.
Measurement: Ki = 7.81 nM (pChEMBL 8.109999656677246)
Descriptors: MW 493.6, ALogP 4.07, HBA 5, HBD 2, PSA 70, QED 0.56
Compound (SMILES): CCCCCCCN(CCCCCOC1=NC(S)=NC1(c1ccccc1)c1ccccc1)C(=O)NC(C)C
InChIKey: FOSAKYYTVQQBLV-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of ACYL CoA:Cholesterol Acyltransferase (ACAT) in rat hepatic microsomes was measured by using AIV assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 536.79, ALogP 7.21, HBA 4, HBD 2, PSA 66.29, QED 0.19
Compound (SMILES): N#CCCn1nnnc1[C@H](CCC(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: WONQKJUDEUBCNI-IUCAKERBSA-N
Target: N-acetylated-alpha-linked acidic dipeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q0
Assay: In vitro inhibitory activity against human Glutamate carboxypeptidase II by using fluorescent assay
Measurement: Ki = 2711 nM (pChEMBL 5.570000171661377)
Descriptors: MW 397.35, ALogP -0.89, HBA 9, HBD 5, PSA 220.42, QED 0.29
Compound (SMILES): C[C@H](NC(=O)OCc1ccccc1)c1nc2ccccc2c(=O)o1
InChIKey: XNGNCPKMCGZSLB-LBPRGKRZSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P10210
Assay: Inhibitory activity against herpes simplex type 1 protease (HSV-1 pr).
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 324.34, ALogP 3.18, HBA 5, HBD 1, PSA 81.43, QED 0.8
Compound (SMILES): CC(C)N1CCC[C@@H](c2cccc(O)c2)C1
InChIKey: VRNBZJJBPKLDAO-CYBMUJFWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity against sigma receptor
Measurement: IC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 219.33, ALogP 2.98, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CC(C)N1CCC[C@H](c2cccc(O)c2)C1
InChIKey: VRNBZJJBPKLDAO-ZDUSSCGKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro for binding affinity against sigma receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 219.33, ALogP 2.98, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): O=C1c2ccc(-c3nn[nH]n3)cc2[C@@]23CCCC[C@H]2[C@@H]1N(CC1CCC1)CC3
InChIKey: QULFSXXDFAAEIP-LQBOVUBWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against opioid receptor mu 1 using [3H]DAMGO as radioligand in guinea pig brain membranes.
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 377.49, ALogP 3.37, HBA 5, HBD 1, PSA 74.77, QED 0.89
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C2CC2)ccc(NS(=O)(=O)Cc2ccc(Cl)cc2)c1=O
InChIKey: CFLWQDYWSOLXMN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated to inhibit the thrombin enzyme
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 516.02, ALogP 2.92, HBA 7, HBD 3, PSA 136.18, QED 0.4
Compound (SMILES): Cc1cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4ccncn4)cc3c2OCC[C@@H]2CCCCN2)cc(C)c1C
InChIKey: LQGVIIDLWCIUBJ-NRFANRHFSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of recombinant human Gonadotropin-releasing hormone receptor
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 546.07, ALogP 6.14, HBA 7, HBD 3, PSA 109.26, QED 0.26
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1cccc(NS(=O)(=O)Cc2ccccc2)c1=O
InChIKey: LLEHACLGNXKPPN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated to inhibit the thrombin enzyme
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 441.51, ALogP 1.39, HBA 7, HBD 3, PSA 136.18, QED 0.48
Compound (SMILES): CCN(CC)C(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1
InChIKey: LWIDTHAGRJJGCM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin binding to rat pituitary Gonadotropin-releasing hormone receptor, in the absence of bovine serum albumin (BSA)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 588.82, ALogP 6.46, HBA 4, HBD 3, PSA 94.3, QED 0.15
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)N(C)C)cc3c2CCNCCCCc2ccc(NS(C)(=O)=O)cc2)c1
InChIKey: UTPROECUJCZSGW-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin binding to rat pituitary Gonadotropin-releasing hormone receptor, in the absence of bovine serum albumin (BSA)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 560.76, ALogP 5.68, HBA 4, HBD 3, PSA 94.3, QED 0.19
Compound (SMILES): CCOC(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1
InChIKey: PZUCPNVPSYYDQJ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin binding to rat pituitary Gonadotropin-releasing hormone receptor, in the absence of bovine serum albumin (BSA)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 561.75, ALogP 6.15, HBA 5, HBD 3, PSA 100.29, QED 0.13
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)N4CCOCC4)cc3c2CCNCCCCc2ccc(O)cc2)c1
InChIKey: IFFUUIRWVNTCTO-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin binding to rat pituitary Gonadotropin-releasing hormone receptor, in the absence of bovine serum albumin (BSA)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 525.69, ALogP 5.78, HBA 4, HBD 3, PSA 77.59, QED 0.23
Compound (SMILES): CC/C=C\CC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: ITIFLYRISHSCNW-FPLPWBNLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of transcriptional activation in CV-1 cells expressing glucocorticoid receptor
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 375.51, ALogP 6.76, HBA 3, HBD 1, PSA 30.49, QED 0.6
Compound (SMILES): COc1cccc2c1CC1(C2)C[C@@]2(O)C3Cc4ccc(O)c5c4C2(CCN3C)C(O5)C1=O
InChIKey: BIEACPWHNAUZTR-YASAKQTDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: The compound tested for agonistic activity against Opioid receptor delta 1 using [3H]- NT1 as the radioligand.
Measurement: Ki = 5.49 nM (pChEMBL 8.260000228881836)
Descriptors: MW 433.5, ALogP 2.15, HBA 6, HBD 2, PSA 79.23, QED 0.72
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCCCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: LCYDVCWJFRDGLT-QEUNAIBPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against purified renin at a pH of 6.0.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 572.83, ALogP 5.41, HBA 5, HBD 3, PSA 99.1, QED 0.25
Compound (SMILES): CCCCCCCN(CCCCCSc1nc[nH]n1)C(=O)Nc1ccc(F)cc1F
InChIKey: FCFUGIRPFMYASS-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) in rat hepatic microsomes by using AIV assay.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 439.58, ALogP 5.85, HBA 4, HBD 2, PSA 73.91, QED 0.29
Compound (SMILES): CN1CCC23c4c5ccc(O)c4OC2C(=O)C2(Cc4cc6ccccc6cc4C2)C[C@@]3(O)C1C5
InChIKey: SCBRAASOETWQCS-HKBMUOCXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: The compound tested for agonistic activity against [3H]- NT1 (Opioid receptor delta 1) opioid receptor
Measurement: Ki = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 453.54, ALogP 3.29, HBA 5, HBD 2, PSA 70, QED 0.55
Compound (SMILES): CCN(CCO)C(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3cccnc3)c2c1
InChIKey: YNYNCOSTUZSROQ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin binding to rat Gonadotropin-releasing hormone receptor.
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 512.7, ALogP 5.46, HBA 4, HBD 3, PSA 81.25, QED 0.21
Compound (SMILES): CCN(CC)C(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCN(C)CCCCc3ccncc3)c2c1
InChIKey: NWMBZFJQNYWCNU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]buserelin binding to human Gonadotropin-releasing hormone receptor.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 510.73, ALogP 6.83, HBA 3, HBD 1, PSA 52.23, QED 0.21
Compound (SMILES): CCCCN1CCC[C@H](c2cccc(O)c2)C1
InChIKey: ITXBDHMIXPKNIE-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 233.35, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CN1CC[C@]23CCCC[C@H]2[C@H]1C(=O)c1ccc(O)cc13
InChIKey: LDVDMWWWDMAYJS-JLJPHGGASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against opioid receptor mu 1 using [3H]DAMGO as radioligand in guinea pig brain membranes.
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 271.36, ALogP 2.72, HBA 3, HBD 1, PSA 40.54, QED 0.79
Compound (SMILES): C[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)OCc3ccccc3)[C@H]12
InChIKey: MMMNLJNOOSIRBL-VBNZEHGJSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Tested in vitro for inhibitory activity against Protease
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 342.39, ALogP 2.18, HBA 4, HBD 0, PSA 66.92, QED 0.79
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1[C@@H]([C@H]1C=C(C)CCC1)O2)C(C)=CC(C)(C)N3
InChIKey: ZOUVODOOOFQPOC-WXTAPIANSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of transcriptional activation in CV-1 cells expressing glucocorticoid receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 401.55, ALogP 7.15, HBA 3, HBD 1, PSA 30.49, QED 0.54
Compound (SMILES): O=C(Nc1ccncn1)c1cc2c(OCC[C@@H]3CCCCN3)c(-c3ccc(Cl)s3)c(O)nc2cc1Cl
InChIKey: ZXGMYHMZLYZLFN-AWEZNQCLSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of recombinant human Gonadotropin-releasing hormone receptor
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 544.46, ALogP 5.93, HBA 8, HBD 3, PSA 109.26, QED 0.26
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(NC(=O)Nc4cncnc4)cc3c2OCC[C@@H]2CCCCN2)c1
InChIKey: GGUCKNMOSIHLKI-FQEVSTJZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of recombinant human Gonadotropin-releasing hormone receptor
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 547.06, ALogP 6.22, HBA 7, HBD 4, PSA 121.29, QED 0.22
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C1(CC(=O)NO)CCCC1
InChIKey: DOCXBWVWGRPLQP-HNNXBMFYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix Metallo Proteinase-1 (MMP-1)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 377.44, ALogP 0.92, HBA 5, HBD 4, PSA 116.76, QED 0.4
Compound (SMILES): CCCCCCCCN1C(=O)[C@H](Cc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2)N(C)C(=O)[C@H]1C
InChIKey: KKWAMGGZQCLTJI-BWKNWUBXSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Agonistic activity against human follicle stimulating hormone receptor in CHO-hFSHR-luciferase assay.
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 510.68, ALogP 5.34, HBA 5, HBD 0, PSA 68.31, QED 0.34
Compound (SMILES): CCCCCCCN1C(=O)[C@H](Cc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2)N(C)C(=O)[C@@H]1C
InChIKey: CJJTWLZNHTUYBS-RDPSFJRHSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Agonistic activity against human follicle stimulating hormone receptor in CHO-hFSHR-luciferase assay.
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 496.65, ALogP 4.95, HBA 5, HBD 0, PSA 68.31, QED 0.39
Compound (SMILES): CC(C)(O)COc1ncc(C(F)(F)F)cc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: KBRHLLDONLJRFT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) expressed in HEK293 TRex cells assessed as reduction in PGE2 production using arachidonic acid as substrate preincubated for 60 mins followed by substrate addition for 1 hr in presence of 10% FBS by RapidFire High-Throughput Mass Spectrometry
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 389.4, ALogP 3.32, HBA 5, HBD 1, PSA 76.49, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)cnc2OC(C(F)(F)F)C(F)(F)F)cc1
InChIKey: NUSHRLJQJJMSGL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 in human whole blood (HWB) assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 467.31, ALogP 5.04, HBA 4, HBD 0, PSA 56.26, QED 0.59
Compound (SMILES): N#CCCn1nnnc1[C@H](CCC(=O)O)NC(=O)N[C@@H](CCC(=O)O)c1nnnn1CCC#N
InChIKey: LHCCWEVPOXXHNP-RYUDHWBXSA-N
Target: N-acetylated-alpha-linked acidic dipeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q0
Assay: In vitro inhibitory activity against human Glutamate carboxypeptidase II by using fluorescent assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 474.44, ALogP -0.7, HBA 13, HBD 4, PSA 250.51, QED 0.26
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1[C@H]([C@H]1C=C(C)CCC1)O2)C(C)=CC(C)(C)N3
InChIKey: ZOUVODOOOFQPOC-DWXRJYCRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of transcriptional activation in CV-1 cells expressing glucocorticoid receptor
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 401.55, ALogP 7.15, HBA 3, HBD 1, PSA 30.49, QED 0.54
Compound (SMILES): CCCCCCCCN1CC(=O)N(C)[C@@H](Cc2ccc(-c3cc(OC)cc(OC)c3)cc2)C1=O
InChIKey: HMHDUVBHKYXXJW-SANMLTNESA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Agonistic activity against human follicle stimulating hormone receptor in CHO-hFSHR-luciferase assay.
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 466.62, ALogP 4.94, HBA 4, HBD 0, PSA 59.08, QED 0.42
Compound (SMILES): CCCCCN1CC(=O)N(C)[C@@H](Cc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2)C1=O
InChIKey: UWPOVEJJBXQHRK-NRFANRHFSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Agonistic activity against human follicle stimulating hormone receptor in CHO-hFSHR-luciferase assay.
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 454.57, ALogP 3.78, HBA 5, HBD 0, PSA 68.31, QED 0.51
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(NC(=O)Nc4cnccn4)cc3c2OCCC2CCCCN2)c1
InChIKey: ADRCRSPDCZNNQH-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity against Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary cells
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 547.06, ALogP 6.22, HBA 7, HBD 4, PSA 121.29, QED 0.22
Compound (SMILES): CCCCCCC(Oc1ccc(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)cc1)C(=O)O
InChIKey: FDGCMJHVTHCAQP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against beta-lactamase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 482.6, ALogP 5.9, HBA 5, HBD 1, PSA 89.9, QED 0.31
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C1(CC(CCN2C(=O)c3ccccc3C2=O)C(=O)O)CCCCC1
InChIKey: FQVQDEYRKOZWHR-QBGQUKIHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against Matrix Metallo Proteinase-1 (MMP-1)
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 563.65, ALogP 3.2, HBA 6, HBD 3, PSA 142.11, QED 0.34
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CCCC4)cc3c2CCNCCCCc2cccnc2)c1
InChIKey: NTZZUGUKBHYDIN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin binding to rat Gonadotropin-releasing hormone receptor.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 536.76, ALogP 6.9, HBA 3, HBD 2, PSA 61.02, QED 0.21
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1[C@H]([C@@H]1C=C(C)CCC1)O2)C(C)=CC(C)(C)N3
InChIKey: ZOUVODOOOFQPOC-QYBDOPJKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of transcriptional activation in CV-1 cells expressing glucocorticoid receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 401.55, ALogP 7.15, HBA 3, HBD 1, PSA 30.49, QED 0.54
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@]1(CC(=O)NO)CCc2ccccc21
InChIKey: NGPYAKUTLOLROR-WMZHIEFXSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix Metallo Proteinase-1 (MMP-1)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.49, ALogP 1.25, HBA 5, HBD 4, PSA 116.76, QED 0.38
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C1(CC(=O)NO)Cc2ccccc2C1
InChIKey: AXESAACSMUYKPF-IBGZPJMESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix Metallo Proteinase-1 (MMP-1)
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 425.49, ALogP 1.15, HBA 5, HBD 4, PSA 116.76, QED 0.37
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(N)cc(O)n1)C(=O)NC(C)C
InChIKey: TWXRTUFZFBZVLC-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) in rat hepatic microsomes by using AIV assay.
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 411.62, ALogP 4.42, HBA 6, HBD 3, PSA 104.37, QED 0.24
Compound (SMILES): CCCCCCCCN1C(=O)[C@H](Cc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2)N(C)C(=O)[C@@H]1C
InChIKey: KKWAMGGZQCLTJI-OFVILXPXSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Agonistic activity against human follicle stimulating hormone receptor in CHO-hFSHR-luciferase assay.
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 510.68, ALogP 5.34, HBA 5, HBD 0, PSA 68.31, QED 0.34
Compound (SMILES): CCCCCCN1CC(=O)N(C)[C@H](Cc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2)C1=O
InChIKey: OKGFFIQFMRJYDD-JOCHJYFZSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Agonistic activity against human follicle stimulating hormone receptor in CHO-hFSHR-luciferase assay.
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 468.59, ALogP 4.17, HBA 5, HBD 0, PSA 68.31, QED 0.46
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(C)N[C@@H](Cc1ccccc1)C(=O)N1CCOCC1
InChIKey: FXDUGRSXXWXCQP-XFQWNMJESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against purified renin at a pH of 6.0.
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 531.74, ALogP 2.66, HBA 6, HBD 4, PSA 111.13, QED 0.31
Compound (SMILES): CCCCCCCCCCOc1ccc2c(=O)c3cccc(C(=O)O)c3oc2c1CCC(=O)O
InChIKey: VAMCGJRKCWNQJX-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of specific binding of LTB4 ( 0.1 nM) to receptors on intact human neutrophils
Measurement: IC50 = 2097 nM (pChEMBL 5.679999828338623)
Descriptors: MW 468.55, ALogP 6.18, HBA 5, HBD 2, PSA 114.04, QED 0.21
Compound (SMILES): COc1ccc(/C=C/CCCCOc2ccc3c(=O)c4cc(C(=O)O)ccc4oc3c2CCC(=O)O)cc1
InChIKey: MTTBGOLFCYOWSV-GQCTYLIASA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: In vitro antagonistic activity towards LTB4 receptor was evaluated by inhibition of binding of [3H]LTB4 to human neutrophils
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 516.55, ALogP 5.93, HBA 6, HBD 2, PSA 123.27, QED 0.18
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(C1C=C(C)CCC1)O2)C(C)=CC(C)(C)N3
InChIKey: ZOUVODOOOFQPOC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of transcriptional activation in CV-1 cells expressing glucocorticoid receptor
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 401.55, ALogP 7.15, HBA 3, HBD 1, PSA 30.49, QED 0.54
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(C1/C=C\CCCCC1)O2)C(C)=CC(C)(C)N3
InChIKey: NYZPSKBMSBIASN-FLIBITNWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of transcriptional activation in CV-1 cells expressing glucocorticoid receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 415.58, ALogP 7.54, HBA 3, HBD 1, PSA 30.49, QED 0.51
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(NC(=O)Nc4ncccn4)cc3c2OCCC2CCCCN2)c1
InChIKey: KRIBVWJKLFAVAH-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity against Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 547.06, ALogP 6.22, HBA 7, HBD 4, PSA 121.29, QED 0.22
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(NC(=O)Nc4ccncc4)cc3c2OCCC2CCCCN2)c1
InChIKey: CZIIWRLNACPBRE-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity against Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 546.07, ALogP 6.83, HBA 6, HBD 4, PSA 108.4, QED 0.2
Compound (SMILES): CC(C)(C)c1cnc(CSc2cnc(NC(=O)Cc3ccc(CNC(CO)CO)cc3)s2)o1
InChIKey: FDWQSLRDIBRKEI-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 490.65, ALogP 3.34, HBA 9, HBD 4, PSA 120.51, QED 0.3
Compound (SMILES): CCCCCCCN1CC(=O)N(C)[C@@H](Cc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2)C1=O
InChIKey: JYQNEDUZLOVXTD-QHCPKHFHSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Agonistic activity against human follicle stimulating hormone receptor in CHO-hFSHR-luciferase assay.
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 482.62, ALogP 4.56, HBA 5, HBD 0, PSA 68.31, QED 0.41
Compound (SMILES): O=C(O)COc1ccc(/N=N/c2ccc3cc(Br)ccc3c2O)cc1
InChIKey: QCURKLGNSOCWSK-QZQOTICOSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against beta-lactamase
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 401.22, ALogP 5.19, HBA 5, HBD 2, PSA 91.48, QED 0.58
Compound (SMILES): CCOC(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccc(O)cc3)c2c1
InChIKey: SJKDPDRSSFPLGD-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin binding to rat pituitary Gonadotropin-releasing hormone receptor, in the absence of bovine serum albumin (BSA)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 484.64, ALogP 6.49, HBA 4, HBD 3, PSA 74.35, QED 0.17
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C1(CC(=O)NO)CCCCC1
InChIKey: JWGYJPREQNGRDP-INIZCTEOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix Metallo Proteinase-1 (MMP-1)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 391.47, ALogP 1.31, HBA 5, HBD 4, PSA 116.76, QED 0.39
Compound (SMILES): CCCCCCN(CCCCCSc1nc2c[nH]cnc-2n1)C(=O)NC(C)C
InChIKey: HGLZYRRYOPXLFJ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) in rat hepatic microsomes by using AIV assay.
Measurement: IC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 406.6, ALogP 4.57, HBA 5, HBD 2, PSA 86.8, QED 0.38
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(O)cc(Cc2ccccc2)n1)C(=O)NC(C)C
InChIKey: AIVCLKKZSKRIDG-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) in rat hepatic microsomes by using AIV assay.
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 486.73, ALogP 6.43, HBA 5, HBD 2, PSA 78.35, QED 0.16
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(C1C=CCC1)O2)C(C)=CC(C)(C)N3
InChIKey: BDZQBRNZPXXVRN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of transcriptional activation in CV-1 cells expressing glucocorticoid receptor
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 373.5, ALogP 6.37, HBA 3, HBD 1, PSA 30.49, QED 0.62
Compound (SMILES): NNC(=O)NN1C(=O)c2cc(S(=O)(=O)O)cc3c(N)c(S(=O)(=O)O)cc(c23)C1=O
InChIKey: OVPVVOAYSGVQSZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of Aldose reductase (AR)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 445.39, ALogP -1.4, HBA 9, HBD 6, PSA 239.29, QED 0.08
Compound (SMILES): O=C(O)c1cc(-c2ccc(Cl)cc2)nc(-c2ccc(Sc3ccc(Cl)cc3)cc2)c1
InChIKey: TXQZGDBIKKLQRY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against beta-lactamase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 452.36, ALogP 7.57, HBA 3, HBD 1, PSA 50.19, QED 0.34
Compound (SMILES): C[N+]1(C)CCN(c2ccccc2)CC1.[I-]
InChIKey: XFZJGFIKQCCLGK-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity towards rat nicotinic acetylcholine receptor alpha2-beta2 expressed in HEK293 cells using [3H]EB as radioligand
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 191.3, ALogP 1.58, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): CCN(C(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccncc3)c2c1)C1CCCCC1
InChIKey: LHYYBCCLZPVGJL-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin binding to rat Gonadotropin-releasing hormone receptor.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 550.79, ALogP 7.8, HBA 3, HBD 2, PSA 61.02, QED 0.18
Compound (SMILES): CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCS(=O)(=O)C(C)C
InChIKey: ANXBKJHIJWQCHH-DZUOILHNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition against purified human renal renin
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 647.84, ALogP 2.82, HBA 8, HBD 5, PSA 179.58, QED 0.17
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)N4CCOCC4)cc3c2CCNCCCCc2ccncc2)c1
InChIKey: VXUCIZNBHYGVJG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin binding to rat Gonadotropin-releasing hormone receptor.
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 510.68, ALogP 5.47, HBA 4, HBD 2, PSA 70.25, QED 0.28
Compound (SMILES): NC(=O)c1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3
InChIKey: YFSMHTBENRCTNZ-FBBABVLZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against opioid receptor mu 1 using [3H]DAMGO as radioligand in guinea pig brain membranes.
Measurement: Ki = 0.059 nM (pChEMBL 10.229999542236328)
Descriptors: MW 324.47, ALogP 3.25, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2Cc3sccc3Cc3ccccc32)cc1
InChIKey: YPBCJEGVEQHBTM-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: In vitro inhibition of [3H]- AVP binding to V1a receptor from human platelet membrane
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 438.55, ALogP 6.06, HBA 3, HBD 1, PSA 49.41, QED 0.42
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)NCc4ccccc4)cc3c2CCNCCCCc2ccc(O)cc2)c1
InChIKey: AXXZDEQUAAZLGS-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin binding to rat pituitary Gonadotropin-releasing hormone receptor, in the absence of bovine serum albumin (BSA)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 545.73, ALogP 7.24, HBA 3, HBD 4, PSA 77.15, QED 0.12
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC(C)(C)C4)cc3c2CCNCCCCc2cccnc2)c1
InChIKey: CXWOZXQVEUVIRX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin binding to rat Gonadotropin-releasing hormone receptor.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 550.79, ALogP 7.15, HBA 3, HBD 2, PSA 61.02, QED 0.2
Compound (SMILES): CCN(C(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3cccnc3)c2c1)C1CCCCC1
InChIKey: VTPFXLXIVOMHJI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin binding to rat Gonadotropin-releasing hormone receptor.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 550.79, ALogP 7.8, HBA 3, HBD 2, PSA 61.02, QED 0.18
Compound (SMILES): CCCCN(CCCC)C(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3cccnc3)c2c1
InChIKey: HKSACTHMCIPFRN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin binding to rat Gonadotropin-releasing hormone receptor.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 552.81, ALogP 8.04, HBA 3, HBD 2, PSA 61.02, QED 0.14
Compound (SMILES): CCCCCCN(CCCCCSc1nc2ccc[nH]c-2n1)C(=O)Nc1ccc(F)cc1F
InChIKey: XDGMBZQUKXURHR-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) in rat hepatic microsomes by using AIV assay.
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 475.61, ALogP 6.56, HBA 4, HBD 2, PSA 73.91, QED 0.22
Compound (SMILES): C/C=C\CC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: BSJYFMFPTGYKFE-SREVYHEPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of transcriptional activation in CV-1 cells expressing glucocorticoid receptor
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 361.49, ALogP 6.37, HBA 3, HBD 1, PSA 30.49, QED 0.64
Compound (SMILES): CC[C@H]1C(=O)Nc2ccc(F)cc2N1C(=O)OC(C)C
InChIKey: KELNNWMENBUHNS-NSHDSACASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 280.3, ALogP 2.91, HBA 3, HBD 1, PSA 58.64, QED 0.91
Compound (SMILES): C#CC(N)CC(F)(F)CN.Cl.Cl
InChIKey: CKZQMMJWARMTHQ-UHFFFAOYSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09057
Assay: In vitro inhibition against ornithine decarboxylase
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 148.16, ALogP -0.07, HBA 2, HBD 2, PSA 52.04, QED 0.55
Compound (SMILES): C[C@@](CCC(=O)O)(NC(=O)N[C@@](C)(CCC(=O)O)C(=O)O)C(=O)O
InChIKey: VPWIGZBUUKWXEM-STQMWFEESA-N
Target: N-acetylated-alpha-linked acidic dipeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q0
Assay: In vitro inhibitory activity against human Glutamate carboxypeptidase II by using fluorescent assay
Measurement: Ki = 939 nM (pChEMBL 6.03000020980835)
Descriptors: MW 348.31, ALogP -0.3, HBA 5, HBD 6, PSA 190.33, QED 0.31
Compound (SMILES): O=C(N[C@@H](C[C@@H](Cc1ccccc1)C(=O)O)C(=O)O)N[C@@H](C[C@H](Cc1ccccc1)C(=O)O)C(=O)O
InChIKey: SDEPYJBVWCWBDM-YRPNKDGESA-N
Target: N-acetylated-alpha-linked acidic dipeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q0
Assay: In vitro inhibitory activity against human Glutamate carboxypeptidase II by using fluorescent assay
Measurement: Ki = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 500.5, ALogP 1.86, HBA 5, HBD 6, PSA 190.33, QED 0.22
Compound (SMILES): C=CCN1c2cc(OC)ccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
InChIKey: FVVHENWIXWYFLI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration for 50% inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 350.34, ALogP 3.35, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): COc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)cc1
InChIKey: CLEKQCRHVLOQSA-RUZDIDTESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9 (concentration required for 50% inhibition of enzyme activity)
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 474.54, ALogP 3.55, HBA 4, HBD 3, PSA 108.49, QED 0.36
Compound (SMILES): CCN(CC)C(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccc(O)cc3)c2c1
InChIKey: COGAYYBDLLKXGY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin binding to rat pituitary Gonadotropin-releasing hormone receptor, in the absence of bovine serum albumin (BSA)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 511.71, ALogP 6.79, HBA 3, HBD 3, PSA 68.36, QED 0.18
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O)NCCCn1ccnc1
InChIKey: VAAIOIFSTKQGBX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for the inhibitory activity against Coagulation factor X
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 496.01, ALogP 1.79, HBA 7, HBD 1, PSA 104.61, QED 0.48
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O
InChIKey: ANSKJRGBKVMOGK-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for the inhibitory activity against Coagulation factor X
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 540.02, ALogP 1.01, HBA 8, HBD 2, PSA 141.77, QED 0.41
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O)NC1CCNCC1
InChIKey: BGDPYZVYMATVPO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for the inhibitory activity against Coagulation factor X
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 471, ALogP 1.26, HBA 6, HBD 2, PSA 98.82, QED 0.68
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(C1C=CCCCC1)O2)C(C)=CC(C)(C)N3
InChIKey: ICPSJRDYGBVYFW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of transcriptional activation in CV-1 cells expressing glucocorticoid receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 401.55, ALogP 7.15, HBA 3, HBD 1, PSA 30.49, QED 0.54
Compound (SMILES): C=C(C)OC(=O)N1c2cc(F)ccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
InChIKey: HCAQXIDWUIAYQY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration for 50% inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 382.31, ALogP 3.97, HBA 3, HBD 1, PSA 58.64, QED 0.45
Compound (SMILES): CC(C)(C)CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: XHJFPXFGHZVVFF-GWMMUDDPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 541.73, ALogP 3.6, HBA 6, HBD 5, PSA 119.92, QED 0.26
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)C(C)(C)C
InChIKey: MCANFYCTILPEOD-OFOQQJIRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 557.73, ALogP 2.57, HBA 7, HBD 6, PSA 140.15, QED 0.22
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)O
InChIKey: WFIAGYYIXSDLDS-CXSMSNRLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 529.68, ALogP 1.93, HBA 7, HBD 6, PSA 140.15, QED 0.23
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIKey: SOAPXKSPJAZNGO-WDSKDSINSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of GCPII (unknown origin) expressed in DU-145 cells after 2 hrs by Amplex red reagent based fluorescence assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 320.25, ALogP -1.08, HBA 5, HBD 6, PSA 190.33, QED 0.29
Compound (SMILES): CCC(CC)(C(=O)N1C2CCC1CC2)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccncc3)c2c1
InChIKey: JZIPIPBPNKZXLP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin binding to rat Gonadotropin-releasing hormone receptor.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 590.86, ALogP 8.21, HBA 3, HBD 2, PSA 61.02, QED 0.15
Compound (SMILES): CCC(C)(C(=O)N1C2CCC1CC2)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccncc3)c2c1
InChIKey: DFWLMADCELWCJY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin binding to rat Gonadotropin-releasing hormone receptor.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 576.83, ALogP 7.82, HBA 3, HBD 2, PSA 61.02, QED 0.17
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN(CCCCc2ccncc2)CC(C)C)c1
InChIKey: OOAJRTTYQBLLKA-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin binding to rat Gonadotropin-releasing hormone receptor.
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 618.91, ALogP 8.8, HBA 3, HBD 1, PSA 52.23, QED 0.15
Compound (SMILES): C/C(=C\Cn1cnc2c(N)ncnc21)CO
InChIKey: YIWWRMQTCCDFRT-FARCUNLSSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition against bovine-liver S-Adenosyl-homocysteine (AdoHcy) hydrolase
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 219.25, ALogP 0.35, HBA 6, HBD 2, PSA 89.85, QED 0.73
Compound (SMILES): CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(C)C
InChIKey: DZQUVALQGGELBO-LQWITFIISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro activity against human renin (pH 6.0)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 716.02, ALogP 6.18, HBA 7, HBD 3, PSA 126.43, QED 0.09
Compound (SMILES): CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: STRPKSLUAAKNIH-PJRHAEEISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against purified renin at a pH of 6.0.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 631.9, ALogP 4.58, HBA 7, HBD 4, PSA 120.36, QED 0.17
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1
InChIKey: SHIWHCHRVQEPMU-AREMUKBSSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9 (concentration required for 50% inhibition of enzyme activity)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 457.55, ALogP 4.99, HBA 3, HBD 2, PSA 83.47, QED 0.39
Compound (SMILES): O=C(N[C@H](Cc1ccccc1)C(=O)O)c1ccc(-c2ccccc2)cc1
InChIKey: HWLNAJHPYNDARJ-HXUWFJFHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (Matrix metalloprotease-9)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 345.4, ALogP 3.78, HBA 2, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): NC(=O)C[C@H](NC(=O)OCc1ccccc1)c1nc2ccsc2c(=O)o1
InChIKey: VCEZQMIASDINEN-LBPRGKRZSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P10210
Assay: Inhibitory concentration for peptidolytic activity against herpes simplex type-1 (HSV-1) protease at 10 uM.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 373.39, ALogP 2.09, HBA 7, HBD 2, PSA 124.52, QED 0.68
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)c1nc2ccsc2c(=O)o1
InChIKey: FUQPSKOYLOJFMA-AWEZNQCLSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P10210
Assay: Inhibitory concentration for peptidolytic activity against herpes simplex type-1 (HSV-1) protease at 10 uM.
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 358.42, ALogP 3.87, HBA 6, HBD 1, PSA 81.43, QED 0.75
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: SKPVDDCIGPTRMX-STVCLKQXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against purified renin at a pH of 6.0.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 574.8, ALogP 4.26, HBA 6, HBD 3, PSA 108.33, QED 0.27
Compound (SMILES): O=C(Nc1ccncn1)c1cc2c(OCC[C@@H]3CCCCN3)c(-c3ccc(Cl)c(Cl)c3)c(O)nc2cc1Cl
InChIKey: HWDLAHZSNLDSHD-INIZCTEOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of recombinant human Gonadotropin-releasing hormone receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 572.88, ALogP 6.52, HBA 7, HBD 3, PSA 109.26, QED 0.23
Compound (SMILES): C[C@@H]1C(=O)N(C(=O)C2C(C)(C)C2(C)C)[C@H]2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3cccc4c(N(C)C)cccc34)[C@H]12
InChIKey: RFOUEMCBUWYYFG-HAZMWSEJSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Tested in vitro for inhibitory activity against Protease
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 594.78, ALogP 3.72, HBA 6, HBD 0, PSA 98.31, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C1(O)COCC1(C)C
InChIKey: YAATYGNLBWZOAJ-IBUAGLKFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 585.74, ALogP 1.95, HBA 8, HBD 6, PSA 149.38, QED 0.21