lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CCSCC[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: NYCIVVGBGAKBMK-GKXKVECMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition against purified human renin
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 565.82, ALogP 4.69, HBA 6, HBD 4, PSA 116.76, QED 0.22
Compound (SMILES): CCOC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: VZHXIXMIDOZYSW-WLAADAIHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against purified renin at a pH of 6.0.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 504.71, ALogP 3.75, HBA 6, HBD 4, PSA 107.89, QED 0.27
Compound (SMILES): CCCCCCNc1nc(NC(=O)c2cccc(I)c2)c2ncn(C)c2n1
InChIKey: QVBLSMSYJSOAOR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain.
Measurement: Ki = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 478.34, ALogP 4.21, HBA 6, HBD 2, PSA 84.73, QED 0.37
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)N(C(C)C)C(C)C)cc3c2CCNCCCCc2ccncc2)c1
InChIKey: WHRZIVXJZOCRBF-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 524.75, ALogP 7.26, HBA 3, HBD 2, PSA 61.02, QED 0.19
Compound (SMILES): CCN(C(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3cccnc3)c2c1)C(C)C
InChIKey: FYXJSQODWMKBFP-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 510.73, ALogP 6.87, HBA 3, HBD 2, PSA 61.02, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)CCSC(C)C
InChIKey: ADXIEHMLHMLUHI-BIHRQFPBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition against purified human renin
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 537.77, ALogP 4.05, HBA 6, HBD 4, PSA 116.76, QED 0.28
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1-n1cccc1
InChIKey: UKZISKAMNXJJKQ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Dihydrohydrofolate reductase(DHFR) of Toxoplasma gondii
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 325.37, ALogP 2.04, HBA 7, HBD 2, PSA 101.21, QED 0.74
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)CCC/C(=N\OC)C(C)(C)C)=CC[C@@H]23)C[C@H](O)C[C@H]1O
InChIKey: YAZYERQLAOHZEI-JESUPRLSSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: In vitro vitamin D receptor-mediated antiproliferative activity in rat osteosarcoma ROS 17/2.8 cells
Measurement: ED50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 469.71, ALogP 6.9, HBA 4, HBD 2, PSA 62.05, QED 0.24
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C1(NC(CCN2C(=O)c3cc4ccccc4cc3C2=O)C(=O)O)CCCCC1
InChIKey: QNNVPTRWLYNRGW-CPRJBALCSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against Matrix Metallo Proteinase-1 (MMP-1)
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 614.7, ALogP 3.05, HBA 7, HBD 4, PSA 154.14, QED 0.23
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)C[C@@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O
InChIKey: PPJXNNXNWDJFRD-MIHVYDCKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against Matrix Metallo Proteinase-1 (MMP-1)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 601.7, ALogP 4.06, HBA 6, HBD 3, PSA 142.11, QED 0.24
Compound (SMILES): CN1c2cc3c(cc2N=C(c2ccc(C(=O)O)cc2)c2ccc4ccccc4c21)C(C)(C)CCC3(C)C
InChIKey: WJVKVKNDLOYKSA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RoRc-LBD fusion protein with GST expressed in BL-21 (BL3) cells assessed as SRC1 coactivator peptide recruitment
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 488.63, ALogP 8.14, HBA 3, HBD 1, PSA 52.9, QED 0.31
Compound (SMILES): CCCCOc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1
InChIKey: PBUVCYINXCCIRF-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 522.65, ALogP 4.78, HBA 5, HBD 3, PSA 108.49, QED 0.21
Compound (SMILES): CSc1nnc([C@@H]2C[C@@H](S)CN2S(=O)(=O)c2ccc3ccccc3c2)n1-c1ccc(C(F)(F)F)cc1
InChIKey: QHYMVYULGONNSO-CTNGQTDRSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Tested for inhibitory concentration against human Endothelin-converting enzyme 1 at 10 uM
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 550.65, ALogP 5.6, HBA 7, HBD 1, PSA 68.09, QED 0.26
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: SFSIFZZQDRPMDO-CSJJGNFLSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Bos taurus
UniProt: P28088
Assay: Binding activity to ET-B receptor on bovine cerebellum membrane
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1323.54
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(NC(=O)Nc4ccncn4)cc3c2OCCC2CCCCN2)c1
InChIKey: IDBKGTFOVFGQBA-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 547.06, ALogP 6.22, HBA 7, HBD 4, PSA 121.29, QED 0.22
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)NC(C)C)cc3c2CCNCCCCc2cccnc2)c1
InChIKey: HLIRESRMCZSYSD-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 482.67, ALogP 6.14, HBA 3, HBD 3, PSA 69.81, QED 0.22
Compound (SMILES): COCCN(CCOC)C(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3cccnc3)c2c1
InChIKey: PHOPWDSZYFWCCF-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 556.75, ALogP 5.74, HBA 5, HBD 2, PSA 79.48, QED 0.17
Compound (SMILES): CC[C@@H]1[C@@H](C(=O)N[C@@H](Cc2cscn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)[C@@H]1C(=O)N1CCOCC1
InChIKey: MUNQGAHPVJUYDH-NLABLYSUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human renin at a pH of 6.0.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 606.83, ALogP 2.52, HBA 8, HBD 4, PSA 141.09, QED 0.26
Compound (SMILES): O=C(O)C1(C(=O)O)C23c4c5c6c7c8c4-c4c2c2c9c%10c%11c%12c(c-5c5c%13c%14c%15c%16c%17c(c-7c7c%18c%19c%20c%21c(c4C%204C(C(=O)O)(C(=O)O)C874)c2c2c9c4c%11c7c(c%13%12)c%14c8c%16c9c(c%18%17)c%19c%11c%21c2c2c4c7c8c9c%112)C%152C(C(=O)O)(C(=O)O)C652)C%1013
InChIKey: REBFNSXLKVXRSF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against beta-lactamase
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 1026.8
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](C[C@@H](Cc1ccccc1)C(=O)O)C(=O)O)C(=O)O
InChIKey: WGCYURIIBAMUQD-AGIUHOORSA-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 = 95.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 410.38, ALogP 0.39, HBA 5, HBD 6, PSA 190.33, QED 0.28
Compound (SMILES): CCCCCCCCN1C(=O)[C@H](Cc2ccc(-c3cccc(CN(COC)C(=O)OC)c3)cc2)N(C)C(=O)[C@@H]1C
InChIKey: WHVRGOBHFVUCCV-OUTSHDOLSA-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 551.73, ALogP 5.49, HBA 5, HBD 0, PSA 79.39, QED 0.23
Compound (SMILES): CCCCCCCCN1C(=O)[C@H](Cc2ccc(-c3cccc(CN(COC)C(C)=O)c3)cc2)N(C)C(=O)[C@@H]1C
InChIKey: DMYCZLFZMOQSLQ-NGQVCNFZSA-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 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 535.73, ALogP 5.27, HBA 4, HBD 0, PSA 70.16, QED 0.24
Compound (SMILES): CCCCCCCCN1C(=O)[C@H](Cc2ccc(-c3cccc(CN(CCCC)C(=O)NC)c3)cc2)N(C)C(=O)[C@@H]1C
InChIKey: KJFNVZWMMSMURV-HVNZXBJASA-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 562.8, ALogP 6.26, HBA 3, HBD 1, PSA 72.96, QED 0.26
Compound (SMILES): CCCCCCCN(CCCCCSC1N=C(c2ccccc2)c2ccccc2NC1=O)C(=O)Nc1ccc(F)cc1F
InChIKey: GNWIAIQULUJWFF-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture by using J774 assay.
Measurement: IC50 = 6960 nM (pChEMBL 5.159999847412109)
Descriptors: MW 606.78, ALogP 8.49, HBA 4, HBD 2, PSA 73.8, QED 0.17
Compound (SMILES): CCCNc1nc(NC(=O)c2cccc(I)c2)c2ncn(C)c2n1
InChIKey: FORRQBUVICVFDG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain.
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 436.26, ALogP 3.04, HBA 6, HBD 2, PSA 84.73, QED 0.6
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CCOCC4)cc3c2CCNCCCCc2ccc(NS(C)(=O)=O)cc2)c1
InChIKey: RKZCTYFZGUIBCA-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 presence of 0.1% bovine serum albumin.
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 644.88, ALogP 6.11, HBA 5, HBD 3, PSA 103.53, QED 0.15
Compound (SMILES): CCCN(CCC)C(=O)C(C)(C)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1
InChIKey: HPINLEOMRRRQAD-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 658.95, ALogP 7.9, HBA 4, HBD 3, PSA 94.3, QED 0.1
Compound (SMILES): CC(C)[C@H](C(=O)O)N(C)S(=O)(=O)c1ccc(-c2nnn(-c3ccccc3)n2)cc1
InChIKey: GEHDRTPNVZSFGI-QGZVFWFLSA-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 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 415.48, ALogP 2.06, HBA 7, HBD 1, PSA 118.28, QED 0.63
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2nnn(-c3ccccc3)n2)cc1)C(=O)O
InChIKey: VTEHMCYSJRSGPC-MRXNPFEDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (Matrix metalloprotease-9)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 401.45, ALogP 1.72, HBA 7, HBD 2, PSA 127.07, QED 0.62
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)CCC/C(=N\O)C(C)(C)C)=CC[C@@H]23)C[C@H](O)C[C@H]1O
InChIKey: RBGOIYXGEGIUGV-AEZZTRPTSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: In vitro vitamin D receptor-mediated antiproliferative activity in rat osteosarcoma ROS 17/2.8 cells
Measurement: ED50 = 10 nM (pChEMBL 8)
Descriptors: MW 455.68, ALogP 6.73, HBA 4, HBD 3, PSA 73.05, QED 0.18
Compound (SMILES): O=C1Nc2ccc(F)cc2N(CC2CC2)C1(C#CC1CC1)C(F)(F)F
InChIKey: AARKCCTUFHJGQG-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 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 352.33, ALogP 3.71, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): CC(C)OC(=O)N1c2cc(F)ccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
InChIKey: GNZNCDSVUJHFTL-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 384.33, ALogP 3.84, HBA 3, HBD 1, PSA 58.64, QED 0.59
Compound (SMILES): CCOC(=O)N1c2cc(F)ccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
InChIKey: LOXAGEOJXOMYDR-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 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 370.3, ALogP 3.46, HBA 3, HBD 1, PSA 58.64, QED 0.61
Compound (SMILES): C=C(C)OC(=O)N1c2cc(Cl)ccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
InChIKey: SKJJFXHBYLVVKU-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 = 315 nM (pChEMBL 6.5)
Descriptors: MW 398.77, ALogP 4.48, HBA 3, HBD 1, PSA 58.64, QED 0.56
Compound (SMILES): C#CCOc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2=O)N(CC#C)CC3
InChIKey: NDIDPWPAWPAYHT-RCZSKKKRSA-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 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 333.43, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)cnc2OCC(F)(F)F)cc1
InChIKey: OPYQRHRKRPFJGD-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 399.31, ALogP 4.11, HBA 4, HBD 0, PSA 56.26, QED 0.73
Compound (SMILES): C[C@H](CO)Sc1ncc(C(F)(F)F)cc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: BFMZEGLJNQXWAI-SNVBAGLBSA-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 391.44, ALogP 3.64, HBA 5, HBD 1, PSA 67.26, QED 0.79
Compound (SMILES): CCCCN1CCC[C@@H](c2cccc(O)c2)C1
InChIKey: ITXBDHMIXPKNIE-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2 was evaluated by the ability to displace [3H]spiperone
Measurement: IC50 = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 233.35, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CC(C)(O)CSc1ncc(C(F)(F)F)cc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: DHNTZEYGEFMOTJ-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 405.46, ALogP 4.03, HBA 5, HBD 1, PSA 67.26, QED 0.76
Compound (SMILES): Cc1c(CC(=O)O)c2cc(OC(=O)CCC(=O)OC(C)c3ccccc3)ccc2n1C(=O)c1ccc(Cl)cc1
InChIKey: YSWHREGDDIVEIE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of Aldose reductase (AR)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 547.99, ALogP 5.91, HBA 7, HBD 1, PSA 111.9, QED 0.2
Compound (SMILES): Cc1c(CC(=O)O)c2cc(OC(=O)CCC(=O)OCc3ccccc3)ccc2n1C(=O)c1ccc(Cl)cc1
InChIKey: QVDAJXFPQSTEKZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of Aldose reductase (AR)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 533.96, ALogP 5.35, HBA 7, HBD 1, PSA 111.9, QED 0.23
Compound (SMILES): CCCCCCN1C(=O)[C@H](Cc2ccc(-c3cccc(CN(CCCC)C(=O)NC)c3)cc2)N(C)C(=O)[C@@H]1C
InChIKey: LTPNZUAMKQUIHB-OUTSHDOLSA-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 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 534.75, ALogP 5.48, HBA 3, HBD 1, PSA 72.96, QED 0.35
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)C[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H]2CCCN2C1=O
InChIKey: XIIPOLLCNQAOCP-XQTCEJMISA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Bos taurus
UniProt: P21450
Assay: Binding activity against Endothelin A receptor expressed from bovine lung membrane preparation
Measurement: IC50 > 98 nM (pChEMBL 7.008999824523926)
Descriptors: MW 2043.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: AFBZMKWCZFFWIC-HVEFNXCZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Bos taurus
UniProt: P28088
Assay: Binding activity to ET-B receptor on bovine cerebellum membrane
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1324.57
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CC(=O)NCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2c[nH]cn2)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N2CCC[C@@H]2C(=O)N1)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: HVXXWNYSHBMHER-YBNDZOOFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Bos taurus
UniProt: P21450
Assay: Binding activity to ET-A receptor on bovine lung membrane was determined
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 2395.63
Compound (SMILES): CCN(C(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1)C(C)C
InChIKey: ATFRLQACYBGIPP-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 602.85, ALogP 6.85, HBA 4, HBD 3, PSA 94.3, QED 0.14
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(NC(=O)Nc4cccnc4)cc3c2OCCC2CCCCN2)c1
InChIKey: JTXQMDDPDFIHBE-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 546.07, ALogP 6.83, HBA 6, HBD 4, PSA 108.4, QED 0.2
Compound (SMILES): CC(C)CCC(O)CC[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: CDUJDTIHHGTRCI-MCFPKOSCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition against purified human renin
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 563.78, ALogP 4.1, HBA 6, HBD 5, PSA 136.99, QED 0.21
Compound (SMILES): O=C(O)CCC(CP(=O)(O)O)C(=O)O
InChIKey: ISEYJGQFXSTPMQ-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Concentration required for the neuroprotective effect determined by inhibition of GCP II
Measurement: EC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 226.12, ALogP -0.27, HBA 3, HBD 4, PSA 132.13, QED 0.46
Compound (SMILES): COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(NC(C)CCCN)c2n1
InChIKey: LBHLFPGPEGDCJG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 16379.9 nM (pChEMBL 4.789999961853027)
Descriptors: MW 463.5, ALogP 5.91, HBA 6, HBD 2, PSA 78.63, QED 0.41
Compound (SMILES): COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O
InChIKey: ANSKJRGBKVMOGK-MRXNPFEDSA-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): Cn1cnc(CCNC(=O)CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)c1
InChIKey: UIVSVAJSCLYAKV-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 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 496.01, ALogP 1.48, HBA 7, HBD 1, PSA 104.61, QED 0.53
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O)NCCc1c[nH]cn1
InChIKey: XLJLQCXVEZVMCX-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 481.99, ALogP 1.47, HBA 6, HBD 2, PSA 115.47, QED 0.53
Compound (SMILES): C[C@@H](C[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIKey: QXXDQIOJKXRCGS-ACZMJKKPSA-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 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 334.28, ALogP -0.83, HBA 5, HBD 6, PSA 190.33, QED 0.3
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)O
InChIKey: QXWVJRPYHOYHHT-QWRGUYRKSA-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 354.31, ALogP 0.01, HBA 5, HBD 6, PSA 173.26, QED 0.36
Compound (SMILES): CCCCCCNC(=O)CN1CC(=O)N(CC)[C@@H](Cc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2)C1=O
InChIKey: YAPYIVZRMFPROR-DEOSSOPVSA-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 539.67, ALogP 3.68, HBA 6, HBD 1, PSA 97.41, QED 0.37
Compound (SMILES): CCCCCCN1C(=O)[C@H](Cc2ccc(-c3cccc(CN(CCCC)C(=O)OC)c3)cc2)N(C)C(=O)[C@@H]1C
InChIKey: PDTFJQCKZCFYPO-OUTSHDOLSA-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 535.73, ALogP 5.9, HBA 4, HBD 0, PSA 70.16, QED 0.3
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)cnc2N2CCCC(CO)C2)cc1
InChIKey: KVUASUDFPOEMLR-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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 414.45, ALogP 3.38, HBA 5, HBD 1, PSA 70.5, QED 0.83
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1[C@H]([C@@H]1C=C(C)CCC1)O2)C(C)=CC(C)(C)N3
InChIKey: AWORLHRQSDNJDQ-GKVSMKOHSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of transcriptional activation in cells expressing progesterone receptor isoform B
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 417.55, ALogP 6.86, HBA 4, HBD 2, PSA 50.72, QED 0.52
Compound (SMILES): Cc1cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4ccncn4)cc3c2OCC[C@@H]2CCCCN2)ccc1I
InChIKey: OXRVFFHFHVMZJV-SFHVURJKSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of recombinant human Gonadotropin-releasing hormone receptor
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 643.91, ALogP 6.13, HBA 7, HBD 3, PSA 109.26, QED 0.21
Compound (SMILES): Cc1ccc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4ccncn4)cc3c2OCC[C@@H]2CCCCN2)cc1C
InChIKey: ZFWDPFBHEBNOQK-FQEVSTJZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of recombinant human Gonadotropin-releasing hormone receptor
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 532.04, ALogP 5.83, HBA 7, HBD 3, PSA 109.26, QED 0.28
Compound (SMILES): CNC(=O)N1C(=O)[C@@H](C)[C@@H]2[C@@H]1CCN2C(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: BYMIQQAIXXQEHZ-NGXQKHRBSA-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 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 527.65, ALogP 1.85, HBA 6, HBD 1, PSA 110.34, QED 0.65
Compound (SMILES): C[C@@H]1[C@H](C)[C@@H]1C(=O)N1C(=O)[C@@H](C)[C@@H]2[C@@H]1CCN2C(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: ZJAYAXBPMCLKGE-HDKGHHFJSA-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 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 566.72, ALogP 2.94, HBA 6, HBD 0, PSA 98.31, QED 0.52
Compound (SMILES): CC(C)c1ccc(/C=C2/C(=O)Nc3ccccc32)cc1
InChIKey: IRQQWCZKCUQNSO-LFIBNONCSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (FLK1)
Measurement: IC50 = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 263.34, ALogP 4.3, HBA 1, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): CCCCN(CC)C(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1
InChIKey: XWGKDMIXUKXHEY-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 616.87, ALogP 7.24, HBA 4, HBD 3, PSA 94.3, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: OBEIVYFBZMBARX-QJBWIXBOSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Bos taurus
UniProt: P28088
Assay: Binding activity to ET-B receptor on bovine cerebellum membrane
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1292.5
Compound (SMILES): C=CCOC1CCN(C(=O)[C@H](Cc2ccccc2)O[C@@H](CCCC)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)CC1
InChIKey: AMQZJHQSASWTKL-PRTBYXSSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against purified renin at a pH of 6.0.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 628.9, ALogP 5.59, HBA 6, HBD 3, PSA 108.33, QED 0.17
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: HLXQKYHTVOYCPH-PMUGGPHNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against purified renin at a pH of 6.0.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 602.86, ALogP 5.03, HBA 6, HBD 3, PSA 108.33, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCS(=O)(=O)C(C)C
InChIKey: JMAABOIQSWCINN-KRCBVYEFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition against purified human renal renin
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 651.91, ALogP 4.68, HBA 7, HBD 4, PSA 150.9, QED 0.2
Compound (SMILES): CCS(=O)(=O)CC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: RMNGWAGLIUSESA-PZYJALBSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition against purified human renal renin
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 595.8, ALogP 3.27, HBA 7, HBD 4, PSA 150.9, QED 0.26
Compound (SMILES): CC(C)S(=O)(=O)CC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: AUNYAGQZDOFZMA-OXCFDMGDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition against purified human renal renin
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 609.83, ALogP 3.66, HBA 7, HBD 4, PSA 150.9, QED 0.25
Compound (SMILES): CCS(=O)(=O)CC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: FAQKQMALCLBRHM-DZUOILHNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition against purified human renin
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 661.87, ALogP 3.21, HBA 8, HBD 5, PSA 179.58, QED 0.18
Compound (SMILES): C[C@@H]1C(=O)N(c2ccc([N+](=O)[O-])cc2)[C@H]2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3cccc4c(N(C)C)cccc34)[C@H]12
InChIKey: FUJNKKUFEJYIOW-YORPTFRRSA-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 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 591.69, ALogP 3.62, HBA 7, HBD 0, PSA 124.38, QED 0.32
Compound (SMILES): C[C@@H]1C(=O)N(C(=O)NCc2ccccc2)[C@H]2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3cccc4c(N(C)C)cccc34)[C@H]12
InChIKey: KUJZKBBIVJFYOX-HYTXAXAPSA-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 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 603.75, ALogP 3.42, HBA 6, HBD 1, PSA 110.34, QED 0.46
Compound (SMILES): Cn1cncc1CCNC(=O)CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O
InChIKey: VDMOSQMSSHIXRC-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 496.01, ALogP 1.48, HBA 7, HBD 1, PSA 104.61, QED 0.53
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)N4CCCC4)cc3c2CCNCCCCc2ccncc2)c1
InChIKey: QSIVPYJPCYHIOI-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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 494.68, ALogP 6.24, HBA 3, HBD 2, PSA 61.02, QED 0.26
Compound (SMILES): NC(=O)c1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: GIZYPGRXWUVSHP-CZTZKLFOSA-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 = 0.1 nM (pChEMBL 10)
Descriptors: MW 338.5, ALogP 3.64, HBA 2, HBD 1, PSA 46.33, QED 0.91
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(CC1=CCCCC1)O2)C(C)=CC(C)(C)N3
InChIKey: GHGBCVLTHVCEHB-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 7.29, HBA 3, HBD 1, PSA 30.49, QED 0.55
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(C/C=C/CO)O2)C(C)=CC(C)(C)N3
InChIKey: KQQJJTGPFFCIIA-AATRIKPKSA-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 377.48, ALogP 5.34, HBA 4, HBD 2, PSA 50.72, QED 0.71
Compound (SMILES): CCC(CC)OC(=O)CCC(=O)Oc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: HAVNLBBNEXPRRU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of Aldose reductase (AR)
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 513.97, ALogP 5.34, HBA 7, HBD 1, PSA 111.9, QED 0.29
Compound (SMILES): Cc1ccc(-c2cc(C(=O)O)cc(-c3ccc4ccccc4c3)n2)cc1
InChIKey: HGCWNAJTZAFQDP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against beta-lactamase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 339.39, ALogP 5.58, HBA 2, HBD 1, PSA 50.19, QED 0.53
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1[C@H]([C@H]1C=C(C)CCC1)O2)C(C)=CC(C)(C)N3
InChIKey: AWORLHRQSDNJDQ-NSYGIPOTSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of transcriptional activation in cells expressing progesterone receptor isoform B
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 417.55, ALogP 6.86, HBA 4, HBD 2, PSA 50.72, QED 0.52
Compound (SMILES): CC(C)CC(Oc1ccc(OC(=O)c2cc(-c3ccc(Cl)cc3)nc(-c3ccc(Cl)cc3)c2)cc1)C(=O)O
InChIKey: CQSBCORKPVKJDY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against beta-lactamase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 550.44, ALogP 7.82, HBA 5, HBD 1, PSA 85.72, QED 0.17
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccc(Cl)cc2)c1=O
InChIKey: LNWSNYJLUCMUED-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated to inhibit the thrombin enzyme
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 489.99, ALogP 2.35, HBA 7, HBD 3, PSA 136.18, QED 0.44
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C(F)(F)F)ccc(NS(=O)(=O)Cc2ccc(Cl)cc2)c1=O
InChIKey: AYNARFDPQHXARE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated to inhibit the thrombin enzyme
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 543.96, ALogP 3.06, HBA 7, HBD 3, PSA 136.18, QED 0.4
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4cnccn4)cc3c2OCCC2CCCCN2)c1
InChIKey: MSZUEUSSCFWRMD-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of recombinant human Gonadotropin-releasing hormone receptor
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 532.04, ALogP 5.83, HBA 7, HBD 3, PSA 109.26, QED 0.28
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(CC(=O)Nc4ccncn4)cc3c2OCCC2CCCCN2)c1
InChIKey: YNQVAUVRVQAGPS-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 546.07, ALogP 5.76, HBA 7, HBD 3, PSA 109.26, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)CCSCCc1ccccc1
InChIKey: LNIDEKFLCFWKTP-JSRHHAARSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition against purified human renin
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 599.84, ALogP 4.88, HBA 6, HBD 4, PSA 116.76, QED 0.2
Compound (SMILES): CC(C)CC[S+]([O-])CC[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: JPMPDUJPBTUPBU-ZRZVQAIVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition against purified human renin
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 581.82, ALogP 3.7, HBA 6, HBD 4, PSA 139.82, QED 0.22
Compound (SMILES): CCCCCCCN(CCCCCSC1=NC(=O)C(c2ccccc2)(c2ccccc2)N1)C(=O)NC(C)C
InChIKey: MRXFISSCLLVXGQ-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 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 536.79, ALogP 6.71, HBA 4, HBD 2, PSA 73.8, QED 0.25
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(O)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: QJUJAQHXTXIXTM-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 588.83, ALogP 4.38, HBA 6, HBD 4, PSA 119.33, QED 0.23
Compound (SMILES): CC1CC1C(=O)N1C(=O)[C@@H](C)[C@@H]2[C@@H]1CCN2C(=O)OCc1ccccc1
InChIKey: IGUJARIQHGSCCJ-YEDNLZDLSA-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 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 356.42, ALogP 2.43, HBA 4, HBD 0, PSA 66.92, QED 0.78
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)CN)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: ZUENRBCVCNXGQC-RYIFUXPHSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Bos taurus
UniProt: P28088
Assay: Binding activity to ET-B receptor on bovine cerebellum membrane
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2061.21
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)C[C@H](C(=O)O)NC(=O)[C@H]2CCCN2C1=O
InChIKey: KSMDTXOOAPSTEL-HFYOPZJCSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Bos taurus
UniProt: P28088
Assay: Binding activity to ET-B receptor on bovine cerebellum membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 935.95, ALogP -5.43, HBA 13, HBD 13, PSA 398.2, QED 0.1
Compound (SMILES): NC(=O)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: YYFTVELAOGNGHT-YLMXJMPESA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Bos taurus
UniProt: P28088
Assay: Binding activity to ET-B receptor on bovine cerebellum membrane
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1125.25
Compound (SMILES): Nc1nc(N)c2nc(C(=O)c3ccccc3)c(-c3ccccc3)nc2n1
InChIKey: VGZGTXQZIBKACX-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Dihydrohydrofolate reductase(DHFR) of Toxoplasma gondii
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 342.36, ALogP 2.48, HBA 7, HBD 2, PSA 120.67, QED 0.55
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C1(CC(CCN2C(=O)c3cc4ccccc4cc3C2=O)C(=O)O)CCCCC1
InChIKey: QVLTZNDFIXVGFK-QFCCLOIZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against Matrix Metallo Proteinase-1 (MMP-1)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 613.71, ALogP 4.35, HBA 6, HBD 3, PSA 142.11, QED 0.26
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C1(CC(CCN2C(=O)c3cc4ccccc4cc3C2=O)C(=O)O)CCCC1
InChIKey: NAGDMAIGRDPOID-AZKKKJBWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against Matrix Metallo Proteinase-1 (MMP-1)
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 599.68, ALogP 3.96, HBA 6, HBD 3, PSA 142.11, QED 0.27
Compound (SMILES): CC(C)COC(=O)N1c2ccccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
InChIKey: XHRYFRQINPJDPN-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 = 1142 nM (pChEMBL 5.940000057220459)
Descriptors: MW 380.37, ALogP 3.95, HBA 3, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): CCCS(=O)(=O)N1c2ccccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
InChIKey: SLZMKOWWIONOMJ-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 386.4, ALogP 2.9, HBA 3, HBD 1, PSA 66.48, QED 0.81
Compound (SMILES): Nc1ncnc2c1ncn2C/C=C/CO
InChIKey: DYLIWHYUXAJDOJ-OWOJBTEDSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition against bovine-liver S-Adenosyl-homocysteine (AdoHcy) hydrolase
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 205.22, ALogP -0.04, HBA 6, HBD 2, PSA 89.85, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(C(=O)O)cc(-c3ccc(Cl)c(Cl)c3)n2)cc1
InChIKey: VOKCLLQQKZYIAC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against beta-lactamase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 400.31, ALogP 6.72, HBA 2, HBD 1, PSA 50.19, QED 0.53
Compound (SMILES): CC1CC1C(=O)N1C(=O)[C@@H](C)[C@@H]2[C@@H]1CCN2C(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: WPVXURMEZMZRIW-FQKYDFKKSA-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 552.7, ALogP 2.69, HBA 6, HBD 0, PSA 98.31, QED 0.53
Compound (SMILES): Cc1c(CC(=O)O)c2cc(OC(=O)CCC(=O)C(C)C)ccc2n1C(=O)c1ccc(Cl)cc1
InChIKey: QUVLYYZVEMTMNB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of Aldose reductase (AR)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 469.92, ALogP 4.83, HBA 6, HBD 1, PSA 102.67, QED 0.37
Compound (SMILES): Cc1c(CC(=O)O)c2cc(OC(=O)CCCC(C)C)ccc2n1C(=O)c1ccc(Cl)cc1
InChIKey: VEUOLYZUTYBAMV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of Aldose reductase (AR)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 455.94, ALogP 5.65, HBA 5, HBD 1, PSA 85.6, QED 0.35
Compound (SMILES): CCNC(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1
InChIKey: OYALTDDNSLWUIH-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 560.76, ALogP 5.73, HBA 4, HBD 4, PSA 103.09, QED 0.16
Compound (SMILES): CCCCCCCN(CCCCCSc1ccccn1)C(=O)Nc1ccc(F)cc1F
InChIKey: FRDGTVDCGBGDAS-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 449.61, ALogP 7.13, HBA 3, HBD 1, PSA 45.23, QED 0.25
Compound (SMILES): CCCCCCN(CCCCCSc1nc2c(=O)n(C)c(=O)n(C)c2[nH]1)C(=O)NC(C)C
InChIKey: PQSRBWOBXUDLIV-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 466.65, ALogP 3.22, HBA 7, HBD 2, PSA 105.02, QED 0.35
Compound (SMILES): CCCCCCCN(CCCCCSC1N=C(c2ccccc2)c2ccccc2NC1=O)C(=O)NC(C)C
InChIKey: VXGGRKNGRAUXQF-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture by using J774 assay.
Measurement: IC50 = 6530 nM (pChEMBL 5.179999828338623)
Descriptors: MW 536.79, ALogP 7.1, HBA 4, HBD 2, PSA 73.8, QED 0.24
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCNCCCCc2ccncc2)c1
InChIKey: YILJSJKPTKZLAS-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding inhibition towards human pituitary gonadotropin-releasing hormone receptor using [125I]buserelin.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 562.8, ALogP 7.43, HBA 3, HBD 2, PSA 61.02, QED 0.19
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCNCCCCc2cccnc2)c1
InChIKey: YGPZHTPVLQFEEE-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 562.8, ALogP 7.43, HBA 3, HBD 2, PSA 61.02, QED 0.19
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CCOCC4)cc3c2CCNCCCCc2ccncc2)c1
InChIKey: PUSXOKJZGMZXRI-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 552.76, ALogP 6.14, HBA 4, HBD 2, PSA 70.25, QED 0.22