lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5
InChIKey: XSKHBVUTYWENGE-VPJFHMJASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was evaluated for binding affinity against [3H]- DAMGO labeled mu opioid receptor in guinea-pig brain homogenate.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 517.58, ALogP 3.06, HBA 7, HBD 3, PSA 125.17, QED 0.31
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H]1[C@@H](Cc2ccccc2)[C@@H]1C(=O)N1CCOCC1
InChIKey: DDPPBKSFIPPHAN-HTCXMSKVSA-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 668.9, ALogP 3.36, HBA 8, HBD 4, PSA 141.09, QED 0.23
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H]1[C@@H](C(=O)N2CCOCC2)[C@@H]1c1ccccc1
InChIKey: VODBBWOBQAWRSZ-JAEIGDNASA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 654.87, ALogP 3.28, HBA 8, HBD 4, PSA 141.09, QED 0.25
Compound (SMILES): CC(C)C[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: KALQXTCVCGUSCK-UDHROHSDSA-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 634.88, ALogP 3.16, HBA 8, HBD 4, PSA 141.09, QED 0.23
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-JIHIRQPLSA-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 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 606.83, ALogP 2.52, HBA 8, HBD 4, PSA 141.09, QED 0.26
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc2c(c1O)CCCC2
InChIKey: CJHNKXWKTUGMGF-LFIBNONCSA-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 291.35, ALogP 3.76, HBA 2, HBD 2, PSA 49.33, QED 0.79
Compound (SMILES): Cc1cccc(-c2c(O)nc3cc(Cl)c([N+](=O)[O-])cc3c2OCCC2CCCCN2)c1
InChIKey: BSNKXMNDTWQYRN-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 441.92, ALogP 5.39, HBA 6, HBD 2, PSA 97.52, QED 0.39
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C(C)(CC(=O)NO)c1ccccc1
InChIKey: VFPJVTCOXAYWBO-HXBUSHRASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix Metallo Proteinase-1 (MMP-1)
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 413.47, ALogP 1.32, HBA 5, HBD 4, PSA 116.76, QED 0.37
Compound (SMILES): CCCCCCCN(CCCCCSc1n[nH]c(-c2ccccc2)n1)C(=O)Nc1ccc(F)cc1F
InChIKey: HJYLJHRLKSUWNJ-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 515.67, ALogP 7.52, HBA 4, HBD 2, PSA 73.91, QED 0.16
Compound (SMILES): C[C@]1(O)CCC[C@H]1Oc1ncc(C(F)(F)F)cc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: DSBGPMMJJYTHSP-AEFFLSMTSA-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 415.43, ALogP 3.85, HBA 5, HBD 1, PSA 76.49, QED 0.82
Compound (SMILES): CCC(O)(CC)[C@H](C)Oc1ncc(C(F)(F)F)cc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: FTOCEOATMKZMBD-ZDUSSCGKSA-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 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 431.48, ALogP 4.49, HBA 5, HBD 1, PSA 76.49, QED 0.7
Compound (SMILES): CCOC(=O)Cc1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1
InChIKey: XQIMHUUUPIDZHW-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 575.78, ALogP 6.08, HBA 5, HBD 3, PSA 100.29, QED 0.12
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C(C)CCC4C)cc3c2CCNCCCCc2ccc(NS(C)(=O)=O)cc2)c1
InChIKey: CERGKSWDFXQEKG-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 656.94, ALogP 7.66, HBA 4, HBD 3, PSA 94.3, QED 0.13
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CCCC4)cc3c2CCNCCCCc2ccc(NS(C)(=O)=O)cc2)c1
InChIKey: VYKQSRLLIVRENL-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 628.88, ALogP 6.88, HBA 4, HBD 3, PSA 94.3, QED 0.14
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)N(CC(C)C)CC(C)C)cc3c2CCNCCCCc2ccc(O)cc2)c1
InChIKey: XPFBGOKNFYTNRX-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 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 567.82, ALogP 8.07, HBA 3, HBD 3, PSA 68.36, QED 0.14
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)cnc2OCC2(O)CCCC2)cc1
InChIKey: BQJIFVOOSUPULW-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 415.43, ALogP 3.85, HBA 5, HBD 1, PSA 76.49, QED 0.8
Compound (SMILES): CCCCCCCCN1C(=O)[C@@H](Cc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2)N(C)C(=O)[C@H]1C
InChIKey: KKWAMGGZQCLTJI-PXDATVDWSA-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 510.68, ALogP 5.34, HBA 5, HBD 0, PSA 68.31, QED 0.34
Compound (SMILES): COc1cccc2c1CC1(C2)C[C@@]2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C(O5)C1=O
InChIKey: CYGKSTHZZXBEKA-ZYRCJVDNSA-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 = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 473.57, ALogP 2.93, HBA 6, HBD 2, PSA 79.23, QED 0.71
Compound (SMILES): CCNCC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: CXNAKWIKEHZMNI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity to the rat cardiac muscarinic acetylcholine receptor M2 using 0.3 nM [3H]N-methylscopolamine as radioligand
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 393.49, ALogP 2.78, HBA 5, HBD 2, PSA 77.57, QED 0.82
Compound (SMILES): CCCCN(C)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: CWVMCXHTAOYHOQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity to the rat cardiac muscarinic acetylcholine receptor M2 using 0.3 nM [3H]N-methylscopolamine as radioligand
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 435.57, ALogP 3.9, HBA 5, HBD 1, PSA 68.78, QED 0.71
Compound (SMILES): CCN(C)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: YOFDECHSLPIBGZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity to the rat cardiac muscarinic acetylcholine receptor M2 using 0.3 nM [3H]N-methylscopolamine as radioligand
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 407.52, ALogP 3.12, HBA 5, HBD 1, PSA 68.78, QED 0.82
Compound (SMILES): CCCCCCCN(CCCCCSc1[nH]cnc2ncnc1-2)C(=O)Nc1ccc(F)cc1F
InChIKey: DZMFEXDDNRRRCO-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 490.62, ALogP 6.35, HBA 5, HBD 2, PSA 86.8, QED 0.16
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(N)c2c[nH]nc2n1)C(=O)Nc1ccc(F)cc1F
InChIKey: AZFYCECINWYTKN-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 = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 505.64, ALogP 5.98, HBA 6, HBD 3, PSA 112.82, QED 0.14
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)O)cc3c2CCN(CCCCc2ccc(O)cc2)C(=O)OCc2ccccc2)c1
InChIKey: QVSWFIZIIRXEIY-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 590.72, ALogP 8.06, HBA 4, HBD 3, PSA 102.86, QED 0.13
Compound (SMILES): CCCCCCN1C(=O)[C@H](Cc2ccc(-c3cccc(CN(CCCC)C(C)=O)c3)cc2)N(C)C(=O)[C@@H]1C
InChIKey: PTCPMRBSNDARHS-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 519.73, ALogP 5.68, HBA 3, HBD 0, PSA 60.93, QED 0.32
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)N(CC(C)C)CC(C)C)cc3c2CCNCCCCc2ccncc2)c1
InChIKey: RSXMNAPNQCNNIM-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 552.81, ALogP 7.76, HBA 3, HBD 2, PSA 61.02, QED 0.16
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)N(CC(C)C)CC(C)C)cc3c2CCNCCCCc2cccnc2)c1
InChIKey: YNTAWPKJBIRESB-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 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 552.81, ALogP 7.76, HBA 3, HBD 2, PSA 61.02, QED 0.16
Compound (SMILES): CCCCCCCCN1C(=O)[C@@H](Cc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2)N(C)C(=O)[C@@H]1C
InChIKey: KKWAMGGZQCLTJI-SQJMNOBHSA-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 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 510.68, ALogP 5.34, HBA 5, HBD 0, PSA 68.31, QED 0.34
Compound (SMILES): CCCCCCNC(=O)CN1CC(=O)N(CCC)[C@@H](Cc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2)C1=O
InChIKey: ZPESDACQKONFQV-VWLOTQADSA-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 553.7, ALogP 4.07, HBA 6, HBD 1, PSA 97.41, QED 0.33
Compound (SMILES): CCN(CC)CC1CCCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: YSZPXATZKGFPLZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity to the rat cardiac muscarinic acetylcholine receptor M2 using 0.3 nM [3H]N-methylscopolamine as radioligand
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 435.57, ALogP 3.9, HBA 5, HBD 1, PSA 68.78, QED 0.75
Compound (SMILES): CCCCCCN(CCCCCSc1nc2cc(OCC)ccc2s1)C(=O)Nc1ccc(F)cc1F
InChIKey: SXDACNCDZUVOFT-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 = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 535.73, ALogP 8.35, HBA 5, HBD 1, PSA 54.46, QED 0.16
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c[nH]1)C(=O)Nc1ccc(F)cc1F
InChIKey: VXOLOMVFGYQIDM-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 514.69, ALogP 8.12, HBA 3, HBD 2, PSA 61.02, QED 0.16
Compound (SMILES): O=C(N/N=C/c1ccccc1O)C(=O)N/N=C/c1ccccc1O
InChIKey: PUMOTLVCXKMSQH-BEQMOXJMSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against beta-lactamase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 326.31, ALogP 0.7, HBA 6, HBD 4, PSA 123.38, QED 0.37
Compound (SMILES): CCCC[C@@H](N[C@@H](Cc1ccccc1)C(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: TYOBVSWYHQVCEW-MOUVJORGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against purified renin at a pH of 6.0.
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 573.82, ALogP 3.83, HBA 6, HBD 4, PSA 111.13, QED 0.24
Compound (SMILES): CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: TYOBVSWYHQVCEW-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 573.82, ALogP 3.83, HBA 6, HBD 4, PSA 111.13, QED 0.24
Compound (SMILES): COC(=O)/C=C/CC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: NMFHEHBJCPXSJD-YRNVUSSQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of transcriptional activation in CV-1 cells expressing glucocorticoid receptor
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 405.49, ALogP 5.52, HBA 5, HBD 1, PSA 56.79, QED 0.54
Compound (SMILES): CCCCCCCCN1C(=O)[C@H](Cc2ccc(-c3cccc(CN(CCCC)C(C)=O)c3)cc2)N(C)C(=O)[C@@H]1C
InChIKey: DDUJXQGQQJZZBB-IEWVHIKDSA-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 547.78, ALogP 6.46, HBA 3, HBD 0, PSA 60.93, QED 0.24
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(NC(=O)NC4CC4)cc3c2OCC[C@@H]2CCCCN2)c1
InChIKey: GTZRWABUMPGTQA-IBGZPJMESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of recombinant human Gonadotropin-releasing hormone receptor
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 509.05, ALogP 6.07, HBA 5, HBD 4, PSA 95.51, QED 0.31
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)OCc1ccccc1
InChIKey: UOZDCCIXXAQPLF-WHKCWQGWSA-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 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 370.45, ALogP 2.67, HBA 4, HBD 0, PSA 66.92, QED 0.77
Compound (SMILES): CCCCN(CCCC)C(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccncc3)c2c1
InChIKey: OOQYHLZERMVFTM-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): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(NC(=O)NC4CC4)cc3c2OCCC2CCCCN2)c1
InChIKey: GTZRWABUMPGTQA-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 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 509.05, ALogP 6.07, HBA 5, HBD 4, PSA 95.51, QED 0.31
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(C1C=CCCC1)O2)C(C)=CC(C)(C)N3
InChIKey: OSLBGHLVIZGEEN-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 387.52, ALogP 6.76, HBA 3, HBD 1, PSA 30.49, QED 0.58
Compound (SMILES): C=C1CCCCC1C1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: NZPCXKZTDCQMHF-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): CCCCCCNC(=O)CN1C(=O)C(Cc2ccc(-c3ccc(CN(CCCC)C(=O)NC)cc3)cc2)N(C)C1=O
InChIKey: OJHRNDBFHPXUDM-UHFFFAOYSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Agonistic activity against Follicle stimulating hormone receptor expressed in chinese hamster ovary cells(CHO)
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 563.74, ALogP 4.8, HBA 4, HBD 2, PSA 102.06, QED 0.24
Compound (SMILES): Cc1ccc(/C=C/C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5C3(CCN4CC3CC3)[C@H]2O6)cc1
InChIKey: JZKZQHCZPOYVJT-GPBMLUTFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was evaluated for binding affinity against [3H]- DAMGO labeled mu opioid receptor in guinea-pig brain homogenate.
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 486.61, ALogP 3.46, HBA 5, HBD 3, PSA 82.03, QED 0.56
Compound (SMILES): O=C1Nc2cccnc2N(C(=O)CN2CCCCC2CN2CCOCC2)c2ccccc21
InChIKey: MYYVOWFUESVPAD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity to the rat cardiac muscarinic acetylcholine receptor M2 using 0.3 nM [3H]N-methylscopolamine as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 435.53, ALogP 2.5, HBA 6, HBD 1, PSA 78.01, QED 0.8
Compound (SMILES): O=C1Nc2cccnc2N(C(=O)CN2CCCCC2CN2CCCC2)c2ccccc21
InChIKey: IKTJYOBPKIOLOH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity to the rat cardiac muscarinic acetylcholine receptor M2 using 0.3 nM [3H]N-methylscopolamine as radioligand
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 419.53, ALogP 3.26, HBA 5, HBD 1, PSA 68.78, QED 0.82
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(CC=C(F)F)O2)C(C)=CC(C)(C)N3
InChIKey: MACROYAVMFWALR-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 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 383.44, ALogP 6.57, HBA 3, HBD 1, PSA 30.49, QED 0.65
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(CC=C1CCCC1)O2)C(C)=CC(C)(C)N3
InChIKey: CSSGFLAVSYCBQG-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(CC=C(C)C)O2)C(C)=CC(C)(C)N3
InChIKey: LDKWLXWPPRKXHO-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 375.51, ALogP 6.76, HBA 3, HBD 1, PSA 30.49, QED 0.6
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(NC(=O)Nc4cnccn4)cc3c2OCC[C@@H]2CCCCN2)c1
InChIKey: ADRCRSPDCZNNQH-FQEVSTJZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of recombinant human Gonadotropin-releasing hormone receptor
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 547.06, ALogP 6.22, HBA 7, HBD 4, PSA 121.29, QED 0.22
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C2CC2)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
InChIKey: RRHPFUIMZJTKOM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated to inhibit the thrombin enzyme
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 481.58, ALogP 2.27, HBA 7, HBD 3, PSA 136.18, QED 0.43
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C(F)(F)F)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
InChIKey: OGKPBVRUWGDXTB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated to inhibit the thrombin enzyme
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 509.51, ALogP 2.41, HBA 7, HBD 3, PSA 136.18, QED 0.43
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: QYZPDCGWIJYZMN-ZBFHGGJFSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 379.46, ALogP 1.03, HBA 5, HBD 4, PSA 116.76, QED 0.36
Compound (SMILES): CCCCc1ccc(-c2cc(C(=O)O)cc(-c3ccc(Cl)cc3)n2)cc1
InChIKey: NVBCATDOLBSLLJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against beta-lactamase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 365.86, ALogP 6.11, HBA 2, HBD 1, PSA 50.19, QED 0.57
Compound (SMILES): O=C(O)c1cc(-c2ccc(Cl)cc2)nc(-c2ccc(-c3ccccc3)cc2)c1
InChIKey: DSUXGVWDMCOLKA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against beta-lactamase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 385.85, ALogP 6.43, HBA 2, HBD 1, PSA 50.19, QED 0.44
Compound (SMILES): CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nnn(CC(C)C)c1C(=O)O
InChIKey: LTIBWTGQXRKVOU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin AT1 receptor
Measurement: Kd = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 474.57, ALogP 4.29, HBA 8, HBD 2, PSA 125.71, QED 0.33
Compound (SMILES): COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C
InChIKey: HBNPJJILLOYFJU-VMPREFPWSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Concentration of the compounds required for inhibition of HEK293 cells (alpha1G T-type)
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 495.64, ALogP 5.27, HBA 5, HBD 1, PSA 67.45, QED 0.37
Compound (SMILES): CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-ZEQKJWHPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes preincubated for 10 mins followed by NADPH addition measured after 3.5 mins by LC-MS/MS analysis
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H]1[C@H](Cc2ccccc2)[C@H]1C(=O)N1CCOCC1
InChIKey: DDPPBKSFIPPHAN-OSJIZEKLSA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 668.9, ALogP 3.36, HBA 8, HBD 4, PSA 141.09, QED 0.23
Compound (SMILES): C[C@@H]1C(=O)N(c2nccs2)[C@H]2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3cccc4c(N(C)C)cccc34)[C@H]12
InChIKey: SLJHTSYXYRQUPC-WLZNGNGHSA-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 553.71, ALogP 3.17, HBA 7, HBD 0, PSA 94.13, QED 0.48
Compound (SMILES): CCCCCCN(CCOCCSc1nc2c[nH]cnc-2n1)C(=O)NC(C)C
InChIKey: JXJJTAZPYRXHHS-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 408.57, ALogP 3.41, HBA 6, HBD 2, PSA 96.03, QED 0.39
Compound (SMILES): CCCCCCN(CCCCCSc1nc2c[nH]cnc-2n1)C(=O)Nc1ccc(F)cc1F
InChIKey: XRFFUVDSPMTLHB-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 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 476.6, ALogP 5.96, HBA 5, HBD 2, PSA 86.8, QED 0.23
Compound (SMILES): CCCCCCC(=O)Oc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: MONJUHIZMPUTFF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of Aldose reductase (AR)
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 455.94, ALogP 5.79, HBA 5, HBD 1, PSA 85.6, QED 0.25
Compound (SMILES): Cc1c(CC(=O)O)c2cc(OCCO)ccc2n1C(=O)c1ccc(Cl)cc1
InChIKey: ULSXNQVHBXBRTL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of Aldose reductase (AR)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 387.82, ALogP 3.29, HBA 5, HBD 2, PSA 88.76, QED 0.68
Compound (SMILES): CCN(CC)CC1CCCCN1CCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: PUSTYBALGDQEMM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity to the rat cardiac muscarinic acetylcholine receptor M2 using 0.3 nM [3H]N-methylscopolamine as radioligand
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 435.57, ALogP 3.9, HBA 5, HBD 1, PSA 68.78, QED 0.71
Compound (SMILES): CCN(CC)CC1CCCCN1C(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: PZWLPURDHRNAMB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity to the rat cardiac muscarinic acetylcholine receptor M2 using 0.3 nM [3H]N-methylscopolamine as radioligand
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 407.52, ALogP 4.1, HBA 4, HBD 1, PSA 68.78, QED 0.83
Compound (SMILES): CC(C)(N)C(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3CNC(=O)NCCO)cc2)C1=O
InChIKey: XKJWHNJINCICAQ-AREMUKBSSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 543.67, ALogP 2.85, HBA 5, HBD 5, PSA 136.79, QED 0.28
Compound (SMILES): CCNC(=O)NCc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)C(C)(C)N)CCc3ccccc32)cc1
InChIKey: PEMDCAKPTROBPS-AREMUKBSSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 527.67, ALogP 3.87, HBA 4, HBD 4, PSA 116.56, QED 0.36
Compound (SMILES): O=C(O)Cn1ccnc1
InChIKey: QAFBDRSXXHEXGB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 126.11, ALogP -0.03, HBA 3, HBD 1, PSA 55.12, QED 0.6
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)C(Cc1ccccc1)Cc1ccccc1
InChIKey: FTMQICYEDNAYLG-GZXHTMMISA-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 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 619.87, ALogP 5.5, HBA 6, HBD 4, PSA 111.55, QED 0.17
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(NC(=O)Nc4ccccn4)cc3c2OCCC2CCCCN2)c1
InChIKey: SMWNCXKOTUSXIC-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 546.07, ALogP 6.83, HBA 6, HBD 4, PSA 108.4, QED 0.2
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(NC(=O)Nc4ccccc4)cc3c2OCCC2CCCCN2)c1
InChIKey: DLJDKEONMYMAPN-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 = 10 nM (pChEMBL 8)
Descriptors: MW 545.08, ALogP 7.43, HBA 5, HBD 4, PSA 95.51, QED 0.19
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)N(C(C)C)C(C)C)cc3c2CCNCCCCc2ccc(NS(C)(=O)=O)cc2)c1
InChIKey: IRPYXQBUQSNVTD-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 616.87, ALogP 7.24, HBA 4, HBD 3, PSA 94.3, QED 0.13
Compound (SMILES): CCN(CC)CC1CCCCN1CC(=O)N1c2ccc(Br)cc2C(=O)Nc2cccnc21
InChIKey: NAHUTNUVFDAUFI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity to the rat cardiac muscarinic acetylcholine receptor M2 using 0.3 nM [3H]N-methylscopolamine as radioligand
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 500.44, ALogP 4.27, HBA 5, HBD 1, PSA 68.78, QED 0.64
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)N(C)C)cc3c2CCNCCCCc2ccc(O)cc2)c1
InChIKey: HYLLXTXUEAYLQO-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 483.66, ALogP 6.01, HBA 3, HBD 3, PSA 68.36, QED 0.24
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C1(CC(=O)NO)Cc2ccccc21
InChIKey: GUSOLUHJMMBUHD-HXBUSHRASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix Metallo Proteinase-1 (MMP-1)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 411.46, ALogP 0.86, HBA 5, HBD 4, PSA 116.76, QED 0.38
Compound (SMILES): Nc1nc(O)c2nc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)O)cc3)cnc2n1
InChIKey: IJGIHDXKYQLIMA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of Aldose reductase (AR)
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 408.3, ALogP 1.5, HBA 8, HBD 3, PSA 155.42, QED 0.58
Compound (SMILES): O=[N+]([O-])c1cc2c(OCCC3CCCCN3)c(-c3ccc(Cl)c(Cl)c3)c(O)nc2cc1Cl
InChIKey: VSATUVSPDAYJSO-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 496.78, ALogP 6.39, HBA 6, HBD 2, PSA 97.52, QED 0.3
Compound (SMILES): Cc1ccc(-c2c(O)nc3cc(Cl)c([N+](=O)[O-])cc3c2OCCC2CCCCN2)c(C)c1
InChIKey: YVLQUWQEJHKSBM-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 455.94, ALogP 5.7, HBA 6, HBD 2, PSA 97.52, QED 0.37
Compound (SMILES): NN1C[C@@](N)(C(=O)O)C[C@@H]1C(=O)O
InChIKey: MJUZIVFENBZUFH-AWFVSMACSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Agonistic activity evaluated in CHO(Chinese hamster ovary) cells expressing mGluR2 receptor
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 189.17, ALogP -2.2, HBA 5, HBD 4, PSA 129.88, QED 0.36
Compound (SMILES): N#CN/C(=N\CCN)NCCCOc1cccc(CN2CCCCC2)c1
InChIKey: HDNYARDFRMPQKD-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Histamine H2 receptor antagonistic activity on the isolated spontaneously beating guinea pig right atrium
Measurement: Kd = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 358.49, ALogP 1.42, HBA 5, HBD 3, PSA 98.7, QED 0.2
Compound (SMILES): CC1C2Cc3ccc(C(N)=O)cc3C1(C)CCN2CC1CC1
InChIKey: FAVQVALXVLMHLE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards guinea pig Opioid receptor mu 1 using radioligand [3H]DAMGO
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 298.43, ALogP 2.72, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): CN1CC[C@]23c4c5ccc(C(N)=O)c4OC2C(O)C=C[C@H]3[C@H]1C5
InChIKey: IBOHPBGICFUISW-OOGGRKRCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 of guinea pig brain membranes using radioligand 0.25 nM [3H]DAMGO
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 312.37, ALogP 0.59, HBA 4, HBD 2, PSA 75.79, QED 0.74
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5
InChIKey: RPKXTHDVAPAPMQ-VPJFHMJASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was evaluated for binding affinity against [3H]- DAMGO labeled mu opioid receptor in guinea-pig brain homogenate.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 507.03, ALogP 3.81, HBA 5, HBD 3, PSA 82.03, QED 0.54
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)N4CCCC4)cc3c2CCNCCCCc2ccc(NS(C)(=O)=O)cc2)c1
InChIKey: WKBQEUVIROESGL-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 586.8, ALogP 6.21, HBA 4, HBD 3, PSA 94.3, QED 0.17
Compound (SMILES): CN(C)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: JYAQSAVMVPPYHP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity to the rat cardiac muscarinic acetylcholine receptor M2 using 0.3 nM [3H]N-methylscopolamine as radioligand
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 393.49, ALogP 2.73, HBA 5, HBD 1, PSA 68.78, QED 0.87
Compound (SMILES): CCCN(CCC)C(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1
InChIKey: XDLRSSXEMBNCQM-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 616.87, ALogP 7.24, HBA 4, HBD 3, PSA 94.3, QED 0.12
Compound (SMILES): CCc1ccc2c(c1)C(=O)Nc1cccnc1N2C(=O)CN1CCCCC1CN(CC)CC
InChIKey: VZVIXQWQBRJQTH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity to the rat cardiac muscarinic acetylcholine receptor M2 using 0.3 nM [3H]N-methylscopolamine as radioligand
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 449.6, ALogP 4.07, HBA 5, HBD 1, PSA 68.78, QED 0.69
Compound (SMILES): O=C(Nc1nnc(Sc2nc3cc(Cl)ccc3s2)s1)c1cccs1
InChIKey: OKPXOGIOCGEOKP-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 410.96, ALogP 5.27, HBA 8, HBD 1, PSA 67.77, QED 0.46
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C1(CC(=O)NO)CCCc2ccccc21
InChIKey: CSMCSZQEOPGKEA-QHELBMECSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix Metallo Proteinase-1 (MMP-1)
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 439.51, ALogP 1.64, HBA 5, HBD 4, PSA 116.76, QED 0.37
Compound (SMILES): CCCCCCN1CC(=O)N(C)[C@@H](Cc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2)C1=O
InChIKey: OKGFFIQFMRJYDD-QFIPXVFZSA-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 468.59, ALogP 4.17, HBA 5, HBD 0, PSA 68.31, QED 0.46
Compound (SMILES): N#CN/C(=N\CCCCCCCCNc1ccc([N+](=O)[O-])c2nonc12)NCCCOc1cccc(CN2CCCCC2)c1
InChIKey: RKMIUFVZCIRLFK-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Histamine H2 receptor antagonistic activity on the isolated spontaneously beating guinea pig right atrium
Measurement: Kd = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 605.74, ALogP 5.35, HBA 10, HBD 3, PSA 166.77, QED 0.03
Compound (SMILES): N#CN/C(=N\CCCCCCNc1ccc([N+](=O)[O-])c2nonc12)NCCCOc1cccc(CN2CCCCC2)c1
InChIKey: SURHBIUPGLXVDN-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Histamine H2 receptor antagonistic activity on the isolated spontaneously beating guinea pig right atrium
Measurement: Kd = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 577.69, ALogP 4.57, HBA 10, HBD 3, PSA 166.77, QED 0.04
Compound (SMILES): N#CN/C(=N\CCCNc1ccc([N+](=O)[O-])c2nonc12)NCCCOc1cccc(CN2CCCCC2)c1
InChIKey: UHWSOPLLSOYYQA-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Histamine H2 receptor antagonistic activity on the isolated spontaneously beating guinea pig right atrium
Measurement: Kd = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 535.61, ALogP 3.4, HBA 10, HBD 3, PSA 166.77, QED 0.06
Compound (SMILES): N#CN/C(=N\CCNC(=O)CCCCCNc1ccc([N+](=O)[O-])c2nonc12)NCCCOc1cccc(CN2CCCCC2)c1
InChIKey: IZDGKFRIKNVWQY-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Histamine H2 receptor antagonistic activity on the isolated spontaneously beating guinea pig right atrium
Measurement: Kd = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 634.74, ALogP 3.69, HBA 11, HBD 4, PSA 195.87, QED 0.03
Compound (SMILES): CNc1cc(NS(=O)(=O)c2ccc(N)cc2)cc(NC)n1
InChIKey: PTFNKZLSFWJYFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 307.38, ALogP 1.55, HBA 6, HBD 4, PSA 109.14, QED 0.62
Compound (SMILES): O=[N+]([O-])c1cccc(-c2c(O)nc3cc(Cl)c([N+](=O)[O-])cc3c2OCCC2CCCCN2)c1
InChIKey: UHECQQOCZFEBTH-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 = 100 nM (pChEMBL 7)
Descriptors: MW 472.89, ALogP 4.99, HBA 8, HBD 2, PSA 140.66, QED 0.36
Compound (SMILES): O=[N+]([O-])c1cc2c(OCCC3CCCCN3)c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(O)nc2cc1Cl
InChIKey: YLXXHAUECSGZRB-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 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 563.88, ALogP 7.12, HBA 6, HBD 2, PSA 97.52, QED 0.19
Compound (SMILES): O=C(NCc1nc2ccsc2c(=O)o1)OCc1ccccc1
InChIKey: OCTCZVYZGXHKCP-UHFFFAOYSA-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 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 316.34, ALogP 2.68, HBA 6, HBD 1, PSA 81.43, QED 0.8
Compound (SMILES): CC(=O)N1C(=O)[C@@H](C)[C@@H]2[C@@H]1CCN2C(=O)OCc1ccccc1
InChIKey: GLWBEGURQKCXAV-TUKIKUTGSA-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 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.36, ALogP 1.79, HBA 4, HBD 0, PSA 66.92, QED 0.83
Compound (SMILES): Cc1[nH]cnc1CCNC(=O)CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O
InChIKey: PEBFBKDFJUOSBZ-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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 496.01, ALogP 1.78, HBA 6, HBD 2, PSA 115.47, QED 0.52
Compound (SMILES): Nc1nc(CCNC(=O)CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cs1
InChIKey: YEEFWWDMOPQODK-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 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 514.05, ALogP 1.79, HBA 8, HBD 2, PSA 125.7, QED 0.5
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O)NCCc1cscn1
InChIKey: XHQSKSFGZYAQNO-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 499.04, ALogP 2.2, HBA 7, HBD 1, PSA 99.68, QED 0.54
Compound (SMILES): O=C(Nc1cc2c(OCCC3CCCCN3)c(-c3ccc4ccccc4c3)c(O)nc2cc1Cl)NC1CC1
InChIKey: HWQNINBYCILOFM-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 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 531.06, ALogP 6.61, HBA 5, HBD 4, PSA 95.51, QED 0.22
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@]1(CC(=O)NO)CCc2ccccc21
InChIKey: NGPYAKUTLOLROR-CVDCTZTESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix Metallo Proteinase-1 (MMP-1)
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 425.49, ALogP 1.25, HBA 5, HBD 4, PSA 116.76, QED 0.38
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1[C@@H]([C@@H]1C=C(C)CCC1)O2)C(C)=CC(C)(C)N3
InChIKey: ZOUVODOOOFQPOC-HFJWLAOPSA-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): CCCCCCCCN1CC(=O)N(C)[C@@H](Cc2ccc(-c3ccc(OC)c(OC)c3)cc2)C1=O
InChIKey: VBAAFRRDHYAHEC-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 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 466.62, ALogP 4.94, HBA 4, HBD 0, PSA 59.08, QED 0.42
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1ccc(Br)cc1Cl
InChIKey: ARCZKZYKNUNGNI-ONEGZZNKSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of Aldose reductase (AR)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 304.53, ALogP 2.68, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): CCCCCCCCN1CC(=O)N(C)[C@@H](Cc2ccc(-c3cc(C)c(OC)c(C)c3)cc2)C1=O
InChIKey: GAMAXDMTFZBRFJ-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 464.65, ALogP 5.55, HBA 3, HBD 0, PSA 49.85, QED 0.41
Compound (SMILES): CCCCCCN1C(=O)[C@H](Cc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2)N(C)C(=O)[C@@H]1C
InChIKey: HPPWZSAKQWIPQF-CVDCTZTESA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 482.62, ALogP 4.56, HBA 5, HBD 0, PSA 68.31, QED 0.44
Compound (SMILES): CNC(=O)NCc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)C(C)(C)N)CCc3ccccc32)cc1
InChIKey: DIWDGCJUJQGVOU-RUZDIDTESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 513.64, ALogP 3.48, HBA 4, HBD 4, PSA 116.56, QED 0.39
Compound (SMILES): CNc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(NC)n1
InChIKey: JELFWSXQTXRMAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5-HT6 receptor (unknown origin)
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 308.37, ALogP 0.94, HBA 7, HBD 4, PSA 122.03, QED 0.61