lovingscience/chembl-v37-raw-activities huggingface dataset:
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 presence of 0.1% bovine serum albumin.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
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 presence of 0.1% bovine serum albumin.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
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 GnRH-stimulated luteinizing hormone (LH) release from rat pituitary cells
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 in human whole blood (HWB) assay
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 415.43, ALogP 3.85, HBA 5, HBD 1, PSA 76.49, QED 0.8
Compound (SMILES): COc1cccc2c1CC1(C2)C[C@@]2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C(O5)C1=O
InChIKey: CYGKSTHZZXBEKA-ZYRCJVDNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: The compound tested for agonistic activity against Opioid receptor mu 1 using [3H]- DAMGO as the radioligand.
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
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 M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding affinity for glandular muscarinic acetylcholine receptor M3 in rat assayed using 0.3 nM [3H]N-methylscopolamine as radioligand
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
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 M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding affinity for glandular muscarinic acetylcholine receptor M3 in rat assayed using 0.3 nM [3H]N-methylscopolamine as radioligand
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
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 M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding affinity for glandular muscarinic acetylcholine receptor M3 in rat assayed using 0.3 nM [3H]N-methylscopolamine as radioligand
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
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), Mus musculus
UniProt: Q61263
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture by using J774 assay.
Measurement: IC50 = 5320 nM (pChEMBL 5.269999980926514)
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), Mus musculus
UniProt: Q61263
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture by using J774 assay.
Measurement: IC50 = 72500 nM (pChEMBL 4.139999866485596)
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)N(CC(C)C)CC(C)C)cc3c2CCNCCCCc2ccncc2)c1
InChIKey: RSXMNAPNQCNNIM-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 = 7.1 nM (pChEMBL 8.149999618530273)
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), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]buserelin binding to human Gonadotropin-releasing hormone receptor.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 552.81, ALogP 7.76, HBA 3, HBD 2, PSA 61.02, QED 0.16
Compound (SMILES): CCN(CC)CC1CCCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: YSZPXATZKGFPLZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding affinity for glandular muscarinic acetylcholine receptor M3 in rat assayed using 0.3 nM [3H]N-methylscopolamine as radioligand
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 435.57, ALogP 3.9, HBA 5, HBD 1, PSA 68.78, QED 0.75
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c[nH]1)C(=O)Nc1ccc(F)cc1F
InChIKey: VXOLOMVFGYQIDM-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 = 1600 nM (pChEMBL 5.800000190734863)
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: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibitory activity against chymotrypsinogen
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
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-STVCLKQXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against plasma renin at a pH of 7.4
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
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 repression in CV-1 cells expressing glucocorticoid receptor
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
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 in CHO-hFSHR cell-based cAMP accumulation assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 547.78, ALogP 6.46, HBA 3, HBD 0, PSA 60.93, QED 0.24
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 GnRH-stimulated luteinizing hormone (LH) release in rat pituitary cells
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
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: Compound was evaluated for its inhibitory activity against rat pituitary Gonadotropin-releasing hormone receptor
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
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 repression in CV-1 cells expressing glucocorticoid receptor
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
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 repression in CV-1 cells expressing glucocorticoid receptor
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 401.55, ALogP 7.15, HBA 3, HBD 1, PSA 30.49, QED 0.54
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was evaluated for binding affinity against [3H]- Cl-DPDPE labeled Opioid receptor delta 1 in guinea-pig brain homogenate.
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
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 M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding affinity for glandular muscarinic acetylcholine receptor M3 in rat assayed using 0.3 nM [3H]N-methylscopolamine as radioligand
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
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 M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding affinity for glandular muscarinic acetylcholine receptor M3 in rat assayed using 0.3 nM [3H]N-methylscopolamine as radioligand
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
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 repression in CV-1 cells expressing glucocorticoid receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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 repression in CV-1 cells expressing glucocorticoid receptor
Measurement: IC50 = 216.7 nM (pChEMBL 6.659999847412109)
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 repression in CV-1 cells expressing glucocorticoid receptor
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 375.51, ALogP 6.76, HBA 3, HBD 1, PSA 30.49, QED 0.6
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C2CC2)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
InChIKey: RRHPFUIMZJTKOM-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was evaluated to inhibit the trypsin enzyme
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was evaluated to inhibit the trypsin enzyme
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1
Measurement: Ki < 1 nM (pChEMBL 9)
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: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibitory activity against chymotrypsinogen
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
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: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibitory activity against chymotrypsinogen
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 385.85, ALogP 6.43, HBA 2, HBD 1, PSA 50.19, QED 0.44
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-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: K+ channel blocking activity in COS-7 African green monkey kidney derived cells expressing HERG Kv11.1
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
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 CYP3A4M in human liver microsomes using midazolam as substrate in presence of NADPH incubated for 10 mins by LC-MS/MS analysis
Measurement: IC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
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: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Tested in vitro for its binding affinity against Protease
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
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), Mus musculus
UniProt: Q61263
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture by using J774 assay.
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 408.57, ALogP 3.41, HBA 6, HBD 2, PSA 96.03, QED 0.39
Compound (SMILES): CCN(CC)CC1CCCCN1CCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: PUSTYBALGDQEMM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding affinity for glandular muscarinic acetylcholine receptor M3 in rat assayed using 0.3 nM [3H]N-methylscopolamine as radioligand
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
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 M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding affinity for glandular muscarinic acetylcholine receptor M3 in rat assayed using 0.3 nM [3H]N-methylscopolamine as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 = 1.995 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 = 6.026 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: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3-mediated [3H]GABA uptake expressed in human HEK cells
Measurement: IC50 = 42657.95 nM (pChEMBL 4.369999885559082)
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 potency against human plasma renin at pH 7.4
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
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: Compound was evaluated for its antagonism in rat primary pituitary cell assay (rLH)
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
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: Compound was evaluated for its antagonism in rat primary pituitary cell assay (rLH)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
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 presence of 0.1% bovine serum albumin.
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
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 M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding affinity for glandular muscarinic acetylcholine receptor M3 in rat assayed using 0.3 nM [3H]N-methylscopolamine as radioligand
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
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 GnRH-stimulated luteinizing hormone (LH) release from rat pituitary cells
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
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 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 411.46, ALogP 0.86, HBA 5, HBD 4, PSA 116.76, QED 0.38
Compound (SMILES): NN1C[C@@](N)(C(=O)O)C[C@@H]1C(=O)O
InChIKey: MJUZIVFENBZUFH-AWFVSMACSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Agonistic activity evaluated in CHO(Chinese hamster ovary) cells expressing chimeric mGluR3/1a receptor
Measurement: EC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 189.17, ALogP -2.2, HBA 5, HBD 4, PSA 129.88, QED 0.36
Compound (SMILES): CC1C2Cc3ccc(C(N)=O)cc3C1(C)CCN2CC1CC1
InChIKey: FAVQVALXVLMHLE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards guinea pig Opioid receptor kappa 1 using radioligand [3H]U69,593
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 of guinea pig brain membranes using radioligand 0.2 nM [3H]Naltrindole
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was evaluated for binding affinity against [3H]- Cl-DPDPE labeled Opioid receptor delta 1 in guinea-pig brain homogenate.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
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 presence of 0.1% bovine serum albumin.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
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 M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding affinity for glandular muscarinic acetylcholine receptor M3 in rat assayed using 0.3 nM [3H]N-methylscopolamine as radioligand
Measurement: IC50 = 1000 nM (pChEMBL 6)
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 GnRH-stimulated luteinizing hormone (LH) release from rat pituitary cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
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 M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding affinity for glandular muscarinic acetylcholine receptor M3 in rat assayed using 0.3 nM [3H]N-methylscopolamine as radioligand
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
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: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibitory activity against chymotrypsinogen
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 410.96, ALogP 5.27, HBA 8, HBD 1, PSA 67.77, 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), Rattus norvegicus
UniProt: P25102
Assay: Displacement of [125I]-aminopotentidine from rat H2R expressed in human COS7 cells incubated for 90 mins gamma counting method
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 605.74, ALogP 5.35, HBA 10, HBD 3, PSA 166.77, 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: Binding affinity against human cloned 5-hydroxytryptamine 6 receptor in HeLa cells using [3H]LSD
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 307.38, ALogP 1.55, HBA 6, HBD 4, PSA 109.14, QED 0.62
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 repression 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): 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 towards 5-hydroxytryptamine 6 receptor using [3H]- LSD as radioligand
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 308.37, ALogP 0.94, HBA 7, HBD 4, PSA 122.03, QED 0.61
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)C1[C@@H](c2ccccc2)[C@H]1c1ccccc1
InChIKey: BUPQQGHDPSNMRP-FWSFHBOASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against human plasma renin at pH 7.4
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 617.86, ALogP 5.59, HBA 6, HBD 4, PSA 111.55, QED 0.19
Compound (SMILES): CCN(CC)CC1CCCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)C1
InChIKey: CFSAYJWUFSZBRD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding affinity for glandular muscarinic acetylcholine receptor M3 in rat assayed using 0.3 nM [3H]N-methylscopolamine as radioligand
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 421.55, ALogP 3.37, HBA 5, HBD 1, PSA 68.78, QED 0.77
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)N(CC(C)C)CC(C)C)cc3c2CCNCCCCc2ccc(NS(C)(=O)=O)cc2)c1
InChIKey: ICFPDSWFZNRQEB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition GnRH-stimulated luteinizing hormone (LH) release from rat pituitary cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 644.93, ALogP 7.73, HBA 4, HBD 3, PSA 94.3, QED 0.11
Compound (SMILES): C=CCN(CC=C)[C@@H](Cc1ccc(O)cc1)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: XUWLAGNFLUARAN-CHQNGUEUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards opioid receptor delta 1 expressed in CHO cells was determined by using [3H]DPDPE as radioligand
Measurement: Ki = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 691.87, ALogP 3.11, HBA 7, HBD 6, PSA 177.17, QED 0.11
Compound (SMILES): CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc21
InChIKey: IOSAAWHGJUZBOG-MNOVXSKESA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 277.37, ALogP 2.3, HBA 6, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4ccccc43)cnc2n1
InChIKey: NXCCIJQEAKMFGW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against DHFR (Dihydrofolate reductase) from Toxoplasma gondii.
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 367.42, ALogP 3.41, HBA 7, HBD 2, PSA 106.84, QED 0.56
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccccc2)cn1-c1ccccc1)C(=O)Nc1ccc(F)cc1F
InChIKey: LFWPWLRPDFFJNH-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 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 590.78, ALogP 9.58, HBA 4, HBD 1, PSA 50.16, QED 0.1
Compound (SMILES): CCN(CC)CC1CCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: DSXLEGJNZCFXQE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding affinity for glandular muscarinic acetylcholine receptor M3 in rat assayed using 0.3 nM [3H]N-methylscopolamine as radioligand
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 407.52, ALogP 3.12, HBA 5, HBD 1, PSA 68.78, QED 0.8
Compound (SMILES): CCN(CC)CC1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: HAXVMUQNFPWSPB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding affinity for glandular muscarinic acetylcholine receptor M3 in rat assayed using 0.3 nM [3H]N-methylscopolamine as radioligand
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 421.55, ALogP 3.37, HBA 5, HBD 1, PSA 68.78, QED 0.77
Compound (SMILES): CCN(CC)CCCC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: ZFVKZZQPKVTHKF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding affinity for glandular muscarinic acetylcholine receptor M3 in rat assayed using 0.3 nM [3H]N-methylscopolamine as radioligand
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 449.6, ALogP 4.29, HBA 5, HBD 1, PSA 68.78, QED 0.65
Compound (SMILES): CCCCCCCN(CCCCCSc1[nH]cnc2ncnc1-2)C(=O)NC(C)C
InChIKey: HSIHEAKOAYWNSX-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 = 4720 nM (pChEMBL 5.329999923706055)
Descriptors: MW 420.63, ALogP 4.96, HBA 5, HBD 2, PSA 86.8, QED 0.26
Compound (SMILES): CCN(CC)C(=O)C(C)(C)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1
InChIKey: VGGMFDLXVKGZNT-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 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 630.9, ALogP 7.12, HBA 4, HBD 3, PSA 94.3, QED 0.12
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N(C)C)cc3c2CCNCCCCc2ccc(NS(C)(=O)=O)cc2)c1
InChIKey: QOOQBRRRNZUAKS-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 = 0.1 nM (pChEMBL 10)
Descriptors: MW 602.84, ALogP 6.34, HBA 4, HBD 3, PSA 94.3, QED 0.16
Compound (SMILES): CCOC(=O)C(C)(C)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1
InChIKey: BCIRPBHKMMHSSH-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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 603.83, ALogP 6.82, HBA 5, HBD 3, PSA 100.29, QED 0.11
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](N)Cc2c[nH]cn2)[C@H](C)O)[C@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(N)=O)C(=O)N1)C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C(N)=O)[C@H](C)O
InChIKey: FNZAVZDHNKHJSH-YCLMZUITSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: In vitro receptor binding affinity (95% CL) using rat liver plasma membrane bioassay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 3421.8
Compound (SMILES): CCN(CC)C(=O)C(C)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1
InChIKey: YQEYJULPTBJTTD-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 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 616.87, ALogP 6.95, HBA 4, HBD 3, PSA 94.3, QED 0.13
Compound (SMILES): CCOC(=O)C(C)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1
InChIKey: SDKYLZYCEWRREX-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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 589.8, ALogP 6.64, HBA 5, HBD 3, PSA 100.29, QED 0.11
Compound (SMILES): C=C(Br)CC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: YKTSKBOTCVIZNZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of transcriptional repression in CV-1 cells expressing glucocorticoid receptor
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 426.35, ALogP 6.7, HBA 3, HBD 1, PSA 30.49, QED 0.59
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)N4C5CCC4CC5)cc3c2CCNCCCCc2ccc(NS(C)(=O)=O)cc2)c1
InChIKey: HSMZFSFQDZIRKY-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 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 612.84, ALogP 6.75, HBA 4, HBD 3, PSA 94.3, QED 0.15
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)N4C(C)CCC4C)cc3c2CCNCCCCc2ccc(NS(C)(=O)=O)cc2)c1
InChIKey: UQMILXFLXOSGFZ-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 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 614.86, ALogP 6.99, HBA 4, HBD 3, PSA 94.3, QED 0.15
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)N4CCOCC4)cc3c2CCNCCCCc2ccc(NS(C)(=O)=O)cc2)c1
InChIKey: FUNSVWNYPBWHOX-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 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 602.8, ALogP 5.45, HBA 5, HBD 3, PSA 103.53, QED 0.19
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)N4CCCCC4)cc3c2CCNCCCCc2ccc(NS(C)(=O)=O)cc2)c1
InChIKey: YGGPCJUEXZYUCM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition GnRH-stimulated luteinizing hormone (LH) release from rat pituitary cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 600.83, ALogP 6.6, HBA 4, HBD 3, PSA 94.3, QED 0.16
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(NCC(=O)O)cc2)cc1
InChIKey: FKKUMFTYSTZUJG-UHFFFAOYSA-N
Target: Dihydropteroate synthetase, putative (SINGLE PROTEIN), Plasmodium berghei str. ANKA
UniProt: A0A113T0T6
Assay: Inhibitory activity against dihydropteroic acid synthase (SYN) from Plasmodium berghei
Measurement: IC50 = 17770 nM (pChEMBL 4.75)
Descriptors: MW 306.34, ALogP 1.6, HBA 5, HBD 3, PSA 109.49, QED 0.72
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(C)N[C@H](Cc1ccccc1)C(=O)N1CCOCC1
InChIKey: FXDUGRSXXWXCQP-YJWJFLMMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against purified renin at a pH of 6.0.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 531.74, ALogP 2.66, HBA 6, HBD 4, PSA 111.13, QED 0.31
Compound (SMILES): CC(C)(N)C(=O)N[C@H](CCc1ccccc1)C(=O)N1CCC2(CCc3ccccc32)CC1
InChIKey: WTWDWTRJQGNBBD-HSZRJFAPSA-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 = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 433.6, ALogP 3.35, HBA 3, HBD 2, PSA 75.43, QED 0.73
Compound (SMILES): O=C1Nc2ccccc2N(CC2CC2)C1(C#CC1CC1)C(F)(F)F
InChIKey: LVTDIDQSIGPRAN-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 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 334.34, ALogP 3.57, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)O[C@@H](Cc1ccccc1)C(=O)N1CCC1
InChIKey: QGBUXJRUMFLUCI-LRQPEXKUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against plasma renin at a pH of 7.4
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 502.7, ALogP 3.46, HBA 5, HBD 3, PSA 99.1, QED 0.38
Compound (SMILES): CCCCCCCN(CCCCCSc1nnc(-c2ccccc2)n1-c1ccccc1)C(=O)Nc1ccc(F)cc1F
InChIKey: VDTLUFGHUIYATP-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 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 591.77, ALogP 8.98, HBA 5, HBD 1, PSA 63.05, QED 0.1
Compound (SMILES): CCn1cnc2c(NC3CCCC3)ncnc21
InChIKey: CDVHQRUOORNLKE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor from rat brain.
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 231.3, ALogP 2.2, HBA 5, HBD 1, PSA 55.63, QED 0.88
Compound (SMILES): Cn1cnc2c(NC3CCCC3)ncnc21
InChIKey: LZMRVYPPUVMKOI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1081 nM (pChEMBL 5.96999979019165)
Descriptors: MW 217.28, ALogP 1.72, HBA 5, HBD 1, PSA 55.63, QED 0.83
Compound (SMILES): C=C(COC(C)=O)CC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: VFVAWZKCEBEVKK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of transcriptional repression in CV-1 cells expressing glucocorticoid receptor
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 419.52, ALogP 5.91, HBA 5, HBD 1, PSA 56.79, QED 0.48
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-DXSPFURFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against human plasma renin at pH 7.4
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 634.88, ALogP 3.16, 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](Cc2ccccc2)[C@H]1C(=O)N1CCOCC1
InChIKey: DDPPBKSFIPPHAN-XPLARICQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against human plasma renin at pH 7.4
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 668.9, ALogP 3.36, HBA 8, HBD 4, PSA 141.09, QED 0.23
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-GGOLWSEHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against human plasma renin at pH 7.4
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 634.88, ALogP 3.16, HBA 8, HBD 4, PSA 141.09, QED 0.23
Compound (SMILES): CCOC(=O)N[C@@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: TYLAYGSYBANABY-MYHRABSESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity was tested against purified human renal renin
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 701.69, ALogP 4.7, HBA 6, HBD 5, PSA 136.99, QED 0.16
Compound (SMILES): Cc1cc(Cl)cc2c1C(=O)/C(=C1/Sc3cc(Cl)cc(C)c3C1=O)S2
InChIKey: NDDLLTAIKYHPOD-ZCXUNETKSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibitory activity against chymotrypsinogen
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 393.32, ALogP 6.1, HBA 4, HBD 0, PSA 34.14, QED 0.51
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3sccc3Cc3ccccc32)cn1
InChIKey: VDOUXWOMGBZCLO-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: In vitro inhibition of [3H]AVP binding to rat V2 receptor
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 457.53, ALogP 5.59, HBA 4, HBD 1, PSA 62.3, QED 0.44
Compound (SMILES): CC(C)CC(N[C@@H](CCc1ccccc1)C(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: TUJGVDYJTTTXSS-DAWAETFMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against purified renin at a pH of 6.0.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 574.85, ALogP 5.56, HBA 6, HBD 4, PSA 107.89, QED 0.19
Compound (SMILES): CCOC(=O)C(CCc1ccccc1)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: NHINOKSWTLRCSV-DMCDOLBQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against purified renin at a pH of 6.0.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 546.79, ALogP 4.78, HBA 6, HBD 4, PSA 107.89, QED 0.21
Compound (SMILES): C[C@@H]1C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O1
InChIKey: RMIXHJPMNBXMBU-QIIXEHPYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 736.94, ALogP 6.02, HBA 12, HBD 0, PSA 142.12, QED 0.21
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(NC(=O)c4cnccn4)cc3c2OCCC2CCCCN2)c1
InChIKey: YHIBXEIBSOLHKK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Compound was evaluated for its antagonism in rat primary pituitary cell assay (rLH)
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 532.04, ALogP 5.83, HBA 7, HBD 3, PSA 109.26, QED 0.28
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: JBYHBQIDTNHWJF-HXUWFJFHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (Matrix metalloprotease-9)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 381.45, ALogP 3.33, HBA 3, HBD 2, PSA 83.47, QED 0.66
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)O[C@@H](Cc1ccccc1)C(=O)N1CCCCC1
InChIKey: CSRIGEFRVNRBEE-OWKJSNILSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against plasma renin at a pH of 7.4
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 530.75, ALogP 4.24, HBA 5, HBD 3, PSA 99.1, QED 0.35
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N(C)C)cc3c2CCNCCCCc2cccnc2)c1
InChIKey: JUYUKGHZJBRVAK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of GnRH-stimulated luteinizing hormone (LH) release in rat pituitary cells
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 510.73, ALogP 6.37, HBA 3, HBD 2, PSA 61.02, QED 0.23
Compound (SMILES): CC(C)=CCN1CC[C@]23CCCC[C@H]2[C@H]1C(=O)c1ccc(O)cc13
InChIKey: PBAUESPYKMKWLB-HFSMHLIXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against opioid receptor delta 1 using [3H]naltrindole as radioligand in guinea pig brain membranes.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 325.45, ALogP 4.06, HBA 3, HBD 1, PSA 40.54, QED 0.83
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(N)=O)cc3c2CCNCCCCc2cccnc2)c1
InChIKey: TUOFVUVNBINXHS-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned chinese hamster ovary (CHO) cells expressing human GnRH receptor.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 482.67, ALogP 5.76, HBA 3, HBD 3, PSA 83.8, QED 0.24
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)N4C5CCC4CC5)cc3c2CCNCCCCc2ccncc2)c1
InChIKey: CMXZCNYOUKKCCJ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned chinese hamster ovary (CHO) cells expressing human GnRH receptor.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 520.72, ALogP 6.77, HBA 3, HBD 2, PSA 61.02, QED 0.23
Compound (SMILES): CCOC(=O)N1c2ccccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
InChIKey: YLISVVOJYGYVMO-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 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 352.31, ALogP 3.32, HBA 3, HBD 1, PSA 58.64, QED 0.79