lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(C1/C=C\CCCCC1)O2)C(C)=CC(C)(C)N3
InChIKey: NYZPSKBMSBIASN-FLIBITNWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of transcriptional repression in CV-1 cells expressing glucocorticoid receptor
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 415.58, ALogP 7.54, HBA 3, HBD 1, PSA 30.49, QED 0.51
Compound (SMILES): CC(C)(C)c1cnc(CSc2cnc(NC(=O)Cc3ccc(CNC(CO)CO)cc3)s2)o1
InChIKey: FDWQSLRDIBRKEI-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 490.65, ALogP 3.34, HBA 9, HBD 4, PSA 120.51, QED 0.3
Compound (SMILES): O=C(O)COc1ccc(/N=N/c2ccc3cc(Br)ccc3c2O)cc1
InChIKey: QCURKLGNSOCWSK-QZQOTICOSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibitory activity against chymotrypsinogen
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 401.22, ALogP 5.19, HBA 5, HBD 2, PSA 91.48, QED 0.58
Compound (SMILES): CCCCCCN(CCCCCSc1nc2c[nH]cnc-2n1)C(=O)NC(C)C
InChIKey: HGLZYRRYOPXLFJ-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 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 406.6, ALogP 4.57, HBA 5, HBD 2, PSA 86.8, QED 0.38
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(O)cc(Cc2ccccc2)n1)C(=O)NC(C)C
InChIKey: AIVCLKKZSKRIDG-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture by using J774 assay.
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 486.73, ALogP 6.43, HBA 5, HBD 2, PSA 78.35, QED 0.16
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(C1C=CCC1)O2)C(C)=CC(C)(C)N3
InChIKey: BDZQBRNZPXXVRN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of transcriptional repression in CV-1 cells expressing glucocorticoid receptor
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 373.5, ALogP 6.37, HBA 3, HBD 1, PSA 30.49, QED 0.62
Compound (SMILES): O=C(O)c1cc(-c2ccc(Cl)cc2)nc(-c2ccc(Sc3ccc(Cl)cc3)cc2)c1
InChIKey: TXQZGDBIKKLQRY-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibitory activity against chymotrypsinogen
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 452.36, ALogP 7.57, HBA 3, HBD 1, PSA 50.19, QED 0.34
Compound (SMILES): C[N+]1(C)CCN(c2ccccc2)CC1.[I-]
InChIKey: XFZJGFIKQCCLGK-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta2 expressed in HEK293 cells using [3H]EB as radioligand
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 191.3, ALogP 1.58, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): CCN(C(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccncc3)c2c1)C1CCCCC1
InChIKey: LHYYBCCLZPVGJL-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]buserelin binding to human Gonadotropin-releasing hormone receptor.
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 550.79, ALogP 7.8, HBA 3, HBD 2, PSA 61.02, QED 0.18
Compound (SMILES): CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCS(=O)(=O)C(C)C
InChIKey: ANXBKJHIJWQCHH-DZUOILHNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition against human plasma renin
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 647.84, ALogP 2.82, HBA 8, HBD 5, PSA 179.58, QED 0.17
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)N4CCOCC4)cc3c2CCNCCCCc2ccncc2)c1
InChIKey: VXUCIZNBHYGVJG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of GnRH-stimulated luteinizing hormone (LH) release in rat pituitary cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 510.68, ALogP 5.47, HBA 4, HBD 2, PSA 70.25, QED 0.28
Compound (SMILES): NC(=O)c1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3
InChIKey: YFSMHTBENRCTNZ-FBBABVLZSA-N
Target: 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 = 1 nM (pChEMBL 9)
Descriptors: MW 324.47, ALogP 3.25, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2Cc3sccc3Cc3ccccc32)cc1
InChIKey: YPBCJEGVEQHBTM-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: In vitro inhibition of [3H]AVP binding to human V2 receptor from murine fibroblast cell line (LV2)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 438.55, ALogP 6.06, HBA 3, HBD 1, PSA 49.41, QED 0.42
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC(C)(C)C4)cc3c2CCNCCCCc2cccnc2)c1
InChIKey: CXWOZXQVEUVIRX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of GnRH-stimulated luteinizing hormone (LH) release in rat pituitary cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 550.79, ALogP 7.15, HBA 3, HBD 2, PSA 61.02, QED 0.2
Compound (SMILES): CCN(C(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3cccnc3)c2c1)C1CCCCC1
InChIKey: VTPFXLXIVOMHJI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]buserelin binding to human Gonadotropin-releasing hormone receptor.
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 550.79, ALogP 7.8, HBA 3, HBD 2, PSA 61.02, QED 0.18
Compound (SMILES): CCCCN(CCCC)C(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3cccnc3)c2c1
InChIKey: HKSACTHMCIPFRN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of GnRH-stimulated luteinizing hormone (LH) release in rat pituitary cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 552.81, ALogP 8.04, HBA 3, HBD 2, PSA 61.02, QED 0.14
Compound (SMILES): CCCCCCN(CCCCCSc1nc2ccc[nH]c-2n1)C(=O)Nc1ccc(F)cc1F
InChIKey: XDGMBZQUKXURHR-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture by using J774 assay.
Measurement: IC50 = 5470 nM (pChEMBL 5.260000228881836)
Descriptors: MW 475.61, ALogP 6.56, HBA 4, HBD 2, PSA 73.91, QED 0.22
Compound (SMILES): C/C=C\CC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: BSJYFMFPTGYKFE-SREVYHEPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of transcriptional repression in CV-1 cells expressing glucocorticoid receptor
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 361.49, ALogP 6.37, HBA 3, HBD 1, PSA 30.49, QED 0.64
Compound (SMILES): CC[C@H]1C(=O)Nc2ccc(F)cc2N1C(=O)OC(C)C
InChIKey: KELNNWMENBUHNS-NSHDSACASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration for 50% inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 280.3, ALogP 2.91, HBA 3, HBD 1, PSA 58.64, QED 0.91
Compound (SMILES): C#CC(N)CC(F)(F)CN.Cl.Cl
InChIKey: CKZQMMJWARMTHQ-UHFFFAOYSA-N
Target: Diamine oxidase [copper-containing] (SINGLE PROTEIN), Homo sapiens
UniProt: P19801
Assay: In vitro inhibition against hog kidney diamine oxidase
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 148.16, ALogP -0.07, HBA 2, HBD 2, PSA 52.04, QED 0.55
Compound (SMILES): COc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)cc1
InChIKey: CLEKQCRHVLOQSA-RUZDIDTESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2 (concentration required for 50% inhibition of enzyme activity)
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 474.54, ALogP 3.55, HBA 4, HBD 3, PSA 108.49, QED 0.36
Compound (SMILES): CCN(CC)C(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccc(O)cc3)c2c1
InChIKey: COGAYYBDLLKXGY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin binding to rat pituitary Gonadotropin-releasing hormone receptor, in the presence of 0.1% bovine serum albumin.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 511.71, ALogP 6.79, HBA 3, HBD 3, PSA 68.36, QED 0.18
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(C1C=CCCCC1)O2)C(C)=CC(C)(C)N3
InChIKey: ICPSJRDYGBVYFW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of transcriptional repression in CV-1 cells expressing glucocorticoid receptor
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 401.55, ALogP 7.15, HBA 3, HBD 1, PSA 30.49, QED 0.54
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIKey: SOAPXKSPJAZNGO-WDSKDSINSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70627
Assay: Inhibitory activity against expressed rat Glutamate carboxypeptidase II, using a substrate concentration of 5 uM
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 320.25, ALogP -1.08, HBA 5, HBD 6, PSA 190.33, QED 0.29
Compound (SMILES): CCC(CC)(C(=O)N1C2CCC1CC2)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccncc3)c2c1
InChIKey: JZIPIPBPNKZXLP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of GnRH-stimulated luteinizing hormone (LH) release in rat pituitary cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 590.86, ALogP 8.21, HBA 3, HBD 2, PSA 61.02, QED 0.15
Compound (SMILES): CCC(C)(C(=O)N1C2CCC1CC2)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccncc3)c2c1
InChIKey: DFWLMADCELWCJY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of GnRH-stimulated luteinizing hormone (LH) release in rat pituitary cells
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 576.83, ALogP 7.82, HBA 3, HBD 2, PSA 61.02, QED 0.17
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN(CCCCc2ccncc2)CC(C)C)c1
InChIKey: OOAJRTTYQBLLKA-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), 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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 618.91, ALogP 8.8, HBA 3, HBD 1, PSA 52.23, QED 0.15
Compound (SMILES): CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(C)C
InChIKey: DZQUVALQGGELBO-LQWITFIISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against human plasma renin at a pH of 7.4
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 716.02, ALogP 6.18, HBA 7, HBD 3, PSA 126.43, QED 0.09
Compound (SMILES): CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: STRPKSLUAAKNIH-PJRHAEEISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against purified renin at a pH of 7.4
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 631.9, ALogP 4.58, HBA 7, HBD 4, PSA 120.36, QED 0.17
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1
InChIKey: SHIWHCHRVQEPMU-AREMUKBSSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2 (concentration required for 50% inhibition of enzyme activity)
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 457.55, ALogP 4.99, HBA 3, HBD 2, PSA 83.47, QED 0.39
Compound (SMILES): O=C(N[C@H](Cc1ccccc1)C(=O)O)c1ccc(-c2ccccc2)cc1
InChIKey: HWLNAJHPYNDARJ-HXUWFJFHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase A (matrix metalloprotease-2 MMP2)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 345.4, ALogP 3.78, HBA 2, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: SKPVDDCIGPTRMX-STVCLKQXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against plasma renin at a pH of 7.4
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 574.8, ALogP 4.26, HBA 6, HBD 3, PSA 108.33, QED 0.27
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C1(O)COCC1(C)C
InChIKey: YAATYGNLBWZOAJ-IBUAGLKFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease.
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 585.74, ALogP 1.95, HBA 8, HBD 6, PSA 149.38, QED 0.21
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O
InChIKey: OAXIYDWDKICQCU-PVHODMMVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease -3
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 572.66, ALogP 2.76, HBA 6, HBD 4, PSA 144.91, QED 0.23
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: PMATZTZNYRCHOR-CGLBZJNRSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: In vitro binding affinity against cyclophilin A by rotamase assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1202.63
Compound (SMILES): Nc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3
InChIKey: JUWFFFGTHLQORF-DFQSSKMNSA-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 296.46, ALogP 3.74, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@](C)(O)C(C)(C)C
InChIKey: QRYXFTOKZCERLS-YPGOOEOSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against HIV protease was determined
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 571.76, ALogP 2.96, HBA 7, HBD 6, PSA 140.15, QED 0.22
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(O)C(F)(F)F
InChIKey: ALTVMWYJEWQTBB-NNKIWQPVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 569.62, ALogP 2.08, HBA 7, HBD 6, PSA 140.15, QED 0.22
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)N4CCCC4)cc3c2CCNCCCCc2cccnc2)c1
InChIKey: YKYNGDCUULJEHS-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 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 494.68, ALogP 6.24, HBA 3, HBD 2, PSA 61.02, QED 0.26
Compound (SMILES): COc1ccc(/C=C/CCCCOc2ccc(C(=O)c3cccc(C(=O)O)c3)cc2CCC(=O)O)cc1
InChIKey: SYZSSLLFRVDRHL-QPJJXVBHSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of binding of [3H]LTB4 to receptor on nonradioactive LTB4
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 502.56, ALogP 5.9, HBA 5, HBD 2, PSA 110.13, QED 0.21
Compound (SMILES): CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(N)cc13
InChIKey: CYPHSPITDGFDMD-USXIJHARSA-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 256.39, ALogP 2.96, HBA 2, HBD 1, PSA 29.26, QED 0.72
Compound (SMILES): N#Cc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: SRPOCVPRBWPZFP-KSEOMHKRSA-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 320.48, ALogP 4.42, HBA 2, HBD 0, PSA 27.03, QED 0.81
Compound (SMILES): COc1ccc(N2C(=O)[C@@](CCCc3ccccc3)(c3ccccc3)[C@H]2c2ccccc2)cc1
InChIKey: VEQHEOQNNHYICV-VEEOACQBSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 447.58, ALogP 6.74, HBA 2, HBD 0, PSA 29.54, QED 0.28
Compound (SMILES): CCN(CC)CC.CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCCC1)c1ccc(NC(=O)CNC(=O)CNC(=O)CNC(=O)C/N=C(S)\N=C2/C=CC(=C3c4ccc(O)cc4Oc4cc(O)ccc43)C(C(=O)O)=C2)cc1
InChIKey: IDJAHCRLKZNYLU-JRPVXLFSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Inhibitory activity against Opioid receptor kappa 1 in electrically stimulated mouse vas deferens (MVD) preparation.
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 1023.95
Compound (SMILES): CNC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@H](C)C(=O)NO
InChIKey: XDJHCLNLKWGZCM-IAOVAPTHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (Matrix metalloprotease-3)
Measurement: Ki = 1.93 nM (pChEMBL 8.710000038146973)
Descriptors: MW 393.48, ALogP 1.27, HBA 5, HBD 4, PSA 116.76, QED 0.35
Compound (SMILES): CNC(=O)[C@@H]1CCCCNC(=O)CO[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: PGWQPFWCLKSUIC-DYEKYZERSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (Matrix metalloprotease-3)
Measurement: Ki = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 386.45, ALogP -0.93, HBA 6, HBD 5, PSA 145.86, QED 0.31
Compound (SMILES): O=C(/C=C/c1cccn1Cc1ccccc1)CC(=O)C(=O)O
InChIKey: PHOQCAGAUFCYHO-CMDGGOBGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 297.31, ALogP 2.16, HBA 4, HBD 1, PSA 76.37, QED 0.48
Compound (SMILES): CCN(CC)CC.CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCCC1)c1ccc(NC(=O)CNC(=O)C/N=C(S)\N=C2/C=CC(=C3c4ccc(O)cc4Oc4cc(O)ccc43)C(C(=O)O)=C2)cc1
InChIKey: JRZWDZRRTRXBLW-RQQDMRFZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Inhibitory activity against Opioid receptor kappa 1 in electrically stimulated mouse vas deferens (MVD) preparation.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 909.85, ALogP 7.21, HBA 9, HBD 6, PSA 193.46, QED 0.04
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: KKRYDPVDJYCEER-QEGGNFSNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease.
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 543.71, ALogP 3.57, HBA 7, HBD 5, PSA 129.15, QED 0.28
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cccc(N)c1
InChIKey: GZGGYQMNFMHDFI-HXUWFJFHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Inhibitory activity against Opioid receptor kappa 1 in electrically stimulated mouse vas deferens (MVD) preparation.
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 406.36, ALogP 4.41, HBA 3, HBD 1, PSA 49.57, QED 0.72
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCCC1)c1ccc(N)cc1
InChIKey: LIIDBNSZSIVLLR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Inhibitory activity against Opioid receptor kappa 1 in electrically stimulated mouse vas deferens (MVD) preparation.
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 406.36, ALogP 4.41, HBA 3, HBD 1, PSA 49.57, QED 0.72
Compound (SMILES): CCOc1ccccc1OCCN1CCN(c2cnn(CCCCCCCN3CCN(c4ccccc4OC(C)C)CC3)c(=O)c2Cl)CC1
InChIKey: DGDQFYDLHSUEFE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat cortex membranes
Measurement: Ki = 2.54 nM (pChEMBL 8.600000381469727)
Descriptors: MW 695.35, ALogP 6.06, HBA 10, HBD 0, PSA 75.54, QED 0.15
Compound (SMILES): CCOc1ccccc1OCCN1CCN(c2cnn(CCCCCCCN3CCN(c4ccccc4OCC)CC3)c(=O)c2Cl)CC1
InChIKey: XKTURQTUCWIGCW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat cortex membranes
Measurement: Ki = 1.32 nM (pChEMBL 8.880000114440918)
Descriptors: MW 681.32, ALogP 5.67, HBA 10, HBD 0, PSA 75.54, QED 0.16
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1ccc(Cl)cc1
InChIKey: ZCILPXHVBKEIQK-MDZDMXLPSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant HIV1 reverse transcriptase using poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 359.81, ALogP 3.29, HBA 5, HBD 0, PSA 65.37, QED 0.31
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1ccc(F)cc1
InChIKey: JYAXIESQUNGIMN-MDZDMXLPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase.
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 343.35, ALogP 2.78, HBA 5, HBD 0, PSA 65.37, QED 0.32
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(C#Cc2ccc(Oc3ccccc3)cc2)s1)C(=O)O
InChIKey: SDUKSXDVVHERIX-JOCHJYFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2 (concentration required for 50% inhibition of enzyme activity)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 455.56, ALogP 4.33, HBA 5, HBD 2, PSA 92.7, QED 0.52
Compound (SMILES): CCCCOc1ccc(C#Cc2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)s2)cc1
InChIKey: IOHLXUUXBXQFBO-HXUWFJFHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2 (concentration required for 50% inhibition of enzyme activity)
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 435.57, ALogP 3.71, HBA 5, HBD 2, PSA 92.7, QED 0.46
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: DBBZYJFNVAEBCZ-PJRHAEEISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against purified renin at a pH of 6.0.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 632.88, ALogP 5.01, HBA 7, HBD 3, PSA 117.56, QED 0.18
Compound (SMILES): CCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: RNEYLZROBLYYGT-PMUGGPHNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against purified renin at a pH of 7.4
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 618.86, ALogP 4.62, HBA 7, HBD 3, PSA 117.56, QED 0.21
Compound (SMILES): O=C1c2ccc(O)cc2[C@@]23CCCC[C@H]2[C@@H]1N(CCF)CC3
InChIKey: BXMPBRCWWSWXFY-QILLFSRXSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.38, ALogP 3.06, HBA 3, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): O=C1c2ccc(O)cc2[C@@]23CCCC[C@H]2[C@@H]1N(CCCF)CC3
InChIKey: LDUCOIQQNZJWTI-VDZJLULYSA-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 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 317.4, ALogP 3.45, HBA 3, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N(C)C)cc3c2CCNCCCCc2ccncc2)c1
InChIKey: AKFBXAZPEQACOT-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 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 510.73, ALogP 6.37, HBA 3, HBD 2, PSA 61.02, QED 0.23
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(I)cc1
InChIKey: HELCSESNNDZLFM-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 420.29, ALogP 3.69, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cn1)c1ccccc1Br
InChIKey: FVUQSOHHXAGXSN-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of P[3H]-AVP from isolated rat kidney medullary V2 receptor
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 487.36, ALogP 5.11, HBA 4, HBD 1, PSA 67.23, QED 0.44
Compound (SMILES): CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(C)C
InChIKey: OBBRBRRENXVFRT-LQWITFIISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against purified renin at a pH of 6.0.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 715.03, ALogP 5.75, HBA 7, HBD 4, PSA 129.23, QED 0.08
Compound (SMILES): Nc1ncnc2c1ncn2CC=C(CO)CO
InChIKey: GVACIKDVFKGHHK-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Mus musculus
UniProt: P50247
Assay: Evaluated for the 50% inhibition of S-Adenosyl-homocysteine (AdoHcy) hydrolase L929 lysate from murine L-929 cells
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 235.25, ALogP -0.68, HBA 7, HBD 3, PSA 110.08, QED 0.61
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C1(O)CCCC1(C)C
InChIKey: GZRPFKQUEFGHFZ-QNGTYQQOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 583.77, ALogP 3.1, HBA 7, HBD 6, PSA 140.15, QED 0.21
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccccc1I
InChIKey: KARHAJNERWKAIT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against D-2 dopamine receptor in rat brain membranes using [3H](-)-sulpiride as radioligand.
Measurement: Ki = 63.4 nM (pChEMBL 7.199999809265137)
Descriptors: MW 420.29, ALogP 3.69, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2Cc3ccsc3Cc3ccccc32)cc1
InChIKey: OVWKLYGIFZGQOA-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: In vitro inhibition of [3H]AVP binding to human V2 receptor from murine fibroblast cell line (LV2)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 438.55, ALogP 6.06, HBA 3, HBD 1, PSA 49.41, QED 0.42
Compound (SMILES): O=c1[nH]c(/C=C/c2ccccc2)nc2ccccc12
InChIKey: JDEJRLXMWUYMSS-ZHACJKMWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from Sprague-Dawley rat whole brain membrane A1AR by scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 248.29, ALogP 3.09, HBA 2, HBD 1, PSA 45.75, QED 0.76
Compound (SMILES): Nc1ncnc2c1ncn2C/C=C\[C@@H](O)CO
InChIKey: SLKRDCRJTPFGNI-TWJVDONLSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Mus musculus
UniProt: P50247
Assay: Evaluated for the 50% inhibition of S-Adenosyl-homocysteine (AdoHcy) hydrolase L929 lysate from murine L-929 cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 235.25, ALogP -0.68, HBA 7, HBD 3, PSA 110.08, QED 0.61
Compound (SMILES): CCN(C(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccncc3)c2c1)C1CCCCCCC1
InChIKey: TZGAOWYHZPASDV-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 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 578.85, ALogP 8.58, HBA 3, HBD 2, PSA 61.02, QED 0.17
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1cccc(I)c1
InChIKey: VOIQMSJHUQWNSN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against D-2 dopamine receptor in rat brain membranes using [3H](-)-sulpiride as radioligand.
Measurement: Ki = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 420.29, ALogP 3.69, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): NC(=O)c1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2=O)N(CC1CCC1)CC3
InChIKey: YKFDGWCTDGRKMH-LQBOVUBWSA-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 352.48, ALogP 3.28, HBA 3, HBD 1, PSA 63.4, QED 0.91
Compound (SMILES): Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: YSTAPDGDOHWKQR-CEWLAPEOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibitory activity against Opioid receptor delta 1 in chinese Hamster Ovary (CHO) cell membranes was determined using [3H]naltrindole radioligand
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 311.47, ALogP 4.25, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3
InChIKey: NLBUEDSBXVNAPB-DFQSSKMNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against opioid receptor mu 1 using [3H]DAMGO as radioligand in guinea pig brain membranes.
Measurement: Ki = 0.062 nM (pChEMBL 10.210000038146973)
Descriptors: MW 297.44, ALogP 3.86, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1
InChIKey: PPHTXRNHTVLQED-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of [3H]Arg-vasopressin binding to recombinant human vasopressin V1a receptor
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 473.94, ALogP 6.05, HBA 3, HBD 1, PSA 54.34, QED 0.39
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3sccc3Cc3ccccc32)cc1)c1ccc(Cl)cc1Cl
InChIKey: VSCHGUOISATNSX-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: In vitro inhibition of [3H]AVP binding to human V2 receptor from murine fibroblast cell line (LV2)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 493.42, ALogP 7.06, HBA 3, HBD 1, PSA 49.41, QED 0.33
Compound (SMILES): Nc1nccc2c1ncn2C/C=C\[C@@H](O)CO
InChIKey: XRBAWOBXAHMXLX-SLYZXXNYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Mus musculus
UniProt: P50247
Assay: Evaluated for the 50% inhibition of S-Adenosyl-homocysteine (AdoHcy) hydrolase L929 lysate from murine L-929 cells
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 234.26, ALogP -0.08, HBA 6, HBD 3, PSA 97.19, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)N(c3ccc(F)cc3)C2)cc1
InChIKey: KVAJWEXPGHVHJA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Biochemical index for Prostaglandin G/H synthase 1 measured as, thromboxane 2 (TXB2) levels following blood coagulation
Measurement: IC50 = 5860 nM (pChEMBL 5.230000019073486)
Descriptors: MW 407.47, ALogP 4.19, HBA 3, HBD 0, PSA 54.45, QED 0.65
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)N(c3cccc(Cl)c3)C2)cc1
InChIKey: LVOBPVDFMBILJC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Biochemical index for Prostaglandin G/H synthase 1 measured as, thromboxane 2 (TXB2) levels following blood coagulation
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 423.92, ALogP 4.7, HBA 3, HBD 0, PSA 54.45, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)N(c3ccc(C(F)(F)F)cc3)C2)cc1
InChIKey: XZTIZOUPEBFRAS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Biochemical index for Prostaglandin G/H synthase 1 measured as, thromboxane 2 (TXB2) levels following blood coagulation
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 457.47, ALogP 5.07, HBA 3, HBD 0, PSA 54.45, QED 0.55
Compound (SMILES): O=C(/C=C/c1cccn1Cc1ccc([N+](=O)[O-])cc1)CC(=O)C(=O)O
InChIKey: UENLGQCTAOVPBW-BQYQJAHWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase.
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 342.31, ALogP 2.07, HBA 6, HBD 1, PSA 119.51, QED 0.26
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1ccc(OC)cc1
InChIKey: QJMATYWDNXVPFU-CMDGGOBGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase.
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 355.39, ALogP 2.65, HBA 6, HBD 0, PSA 74.6, QED 0.3
Compound (SMILES): CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1
InChIKey: OGKMZGGDXJSOLE-RUZDIDTESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2 (concentration required for 50% inhibition of enzyme activity)
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 506.65, ALogP 4.95, HBA 4, HBD 3, PSA 99.26, QED 0.28
Compound (SMILES): O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1cccc2ccccc12
InChIKey: JXUYPFWFQKLOLF-LJQANCHMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2 (concentration required for 50% inhibition of enzyme activity)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 394.45, ALogP 3.3, HBA 3, HBD 3, PSA 99.26, QED 0.47
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN(CCCCc2ccncc2)C(C)C)c1
InChIKey: DVIIIKHQAIRGHA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 604.88, ALogP 8.55, HBA 3, HBD 1, PSA 52.23, QED 0.16
Compound (SMILES): CCN(CCCCc1ccncc1)CCc1c(-c2cc(C)cc(C)c2)[nH]c2ccc(C(C)(C)C(=O)N3C4CCC3CC4)cc12
InChIKey: SJLYYRRWCXHKFC-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 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 590.86, ALogP 8.17, HBA 3, HBD 1, PSA 52.23, QED 0.17
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN(C)CCCCc2ccncc2)c1
InChIKey: MBFGBJUIRFPOCP-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 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 576.83, ALogP 7.77, HBA 3, HBD 1, PSA 52.23, QED 0.19
Compound (SMILES): CCN(C(=O)C(C)(C)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccncc3)c2c1)C1CCCCC1
InChIKey: WOVMOKDSVXXEON-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 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 592.87, ALogP 8.46, HBA 3, HBD 2, PSA 61.02, QED 0.15
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N(CC(C)C)CC(C)C)cc3c2CCNCCCCc2ccncc2)c1
InChIKey: QTIPPFPEAGDDJZ-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 594.89, ALogP 8.42, HBA 3, HBD 2, PSA 61.02, QED 0.14
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N(CC(C)C)CC(C)C)cc3c2CCNCCCCc2cccnc2)c1
InChIKey: MLPMAZIIWKKUHO-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 594.89, ALogP 8.42, HBA 3, HBD 2, PSA 61.02, QED 0.14
Compound (SMILES): O=C(Nc1nc(Cl)nc2c1ncn2C1CCCO1)c1cccc(I)c1
InChIKey: WWCCJWBRUDTAGJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor from rat brain.
Measurement: Ki = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 469.67, ALogP 3.65, HBA 6, HBD 1, PSA 81.93, QED 0.47
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(C)C)c1
InChIKey: WFFVOYIYKQPAFS-QZQOTICOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 319.8, ALogP 3.08, HBA 6, HBD 2, PSA 105.78, QED 0.67
Compound (SMILES): CCCNC(=O)N[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: KQTSBEYXBFKZJR-ZTTXAYQISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against human plasma renin at a pH of 7.4
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 711.95, ALogP 4.51, HBA 7, HBD 7, PSA 186.57, QED 0.12
Compound (SMILES): CCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1
InChIKey: JWTZXWCNQFZKDO-HSZRJFAPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2 (concentration required for 50% inhibition of enzyme activity)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 478.6, ALogP 4.17, HBA 4, HBD 3, PSA 99.26, QED 0.35
Compound (SMILES): CC(C)(C)c1cc(/C=C2\SC(=S)NC2=O)cc(C(C)(C)C)c1O
InChIKey: WBDPSYDYYOULLK-LCYFTJDESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: IC50 against ovine Prostaglandin G/H synthase 1
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 349.52, ALogP 4.48, HBA 4, HBD 2, PSA 49.33, QED 0.58
Compound (SMILES): CCN(CC)C(=O)C(C)(C)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3cccnc3)c2c1
InChIKey: OFIDCTZVLUSIQH-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 538.78, ALogP 7.15, HBA 3, HBD 2, PSA 61.02, QED 0.18
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1ccccc1
InChIKey: MGNPFVTUIUNTGW-ZHACJKMWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase.
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 325.36, ALogP 2.64, HBA 5, HBD 0, PSA 65.37, QED 0.32
Compound (SMILES): CC(=O)N[C@@H]1CC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]cn2)NC1=O
InChIKey: VVNAQHKXBHSZIX-WIPVZAJSSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Effective concentration for intracellular cAMP accumulation in L-cells expressing Melanocortin 1 receptor
Measurement: EC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 982.12, ALogP -2.42, HBA 11, HBD 13, PSA 384.76, QED 0.04
Compound (SMILES): CCN1CCN(/C(=N\c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)CC1
InChIKey: QBAQOGAFIRUVMX-BZZOAKBMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of [3H]DAMGO to opioid receptor mu 1 from rat brain membrane.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 392.55, ALogP 3.88, HBA 3, HBD 0, PSA 39.15, QED 0.55
Compound (SMILES): CCN1CCN(/C(=N\c2ccccc2Cl)c2ccc(C(=O)N(CC)CC)cc2)CC1
InChIKey: XWINGDPIQLYEFP-RWEWTDSWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of [3H]DAMGO to opioid receptor mu 1 from rat brain membrane.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 426.99, ALogP 4.54, HBA 3, HBD 0, PSA 39.15, QED 0.5
Compound (SMILES): COc1ccc(Cn2cccc2/C=C/C(=O)CC(=O)C(=O)O)cc1
InChIKey: WTMMMHOYGFOJHB-VOTSOKGWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant HIV1 reverse transcriptase using poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 327.34, ALogP 2.17, HBA 5, HBD 1, PSA 85.6, QED 0.46
Compound (SMILES): O=C1c2ccc(O)cc2[C@@]23CCCC[C@H]2[C@@H]1N(CC1CC1)CC3
InChIKey: GBFZDUXAYHZNHA-XKGZKEIXSA-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 311.43, ALogP 3.5, HBA 3, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): Nc1nc(N)c2nc(-c3ccccc3)c(-c3ccccc3)nc2n1
InChIKey: DDZJPETYMUJLIW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR using dihydrofolate as substrate in presence of NADPH
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 314.35, ALogP 2.92, HBA 6, HBD 2, PSA 103.6, QED 0.59
Compound (SMILES): Nc1nc(N)c2c(CNc3cccc4c3CCCC4)c[nH]c2n1
InChIKey: CAYFHAJGILGDLV-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Dihydrohydrofolate reductase(DHFR) of Toxoplasma gondii
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 308.39, ALogP 2.61, HBA 5, HBD 4, PSA 105.64, QED 0.59
Compound (SMILES): CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)s2)cc1
InChIKey: CBAVXLBMIZUDPK-HXUWFJFHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2 (concentration required for 50% inhibition of enzyme activity)
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 419.57, ALogP 3.88, HBA 4, HBD 2, PSA 83.47, QED 0.64
Compound (SMILES): Cc1ccc(C#Cc2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)s2)cc1
InChIKey: MAMDBBMJAYDZQJ-QGZVFWFLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase A (matrix metalloprotease-2 MMP2)
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 377.49, ALogP 2.84, HBA 4, HBD 2, PSA 83.47, QED 0.79
Compound (SMILES): CC(C)(C)c1cc(/C=C2\OC(=O)NC2=O)cc(C(C)(C)C)c1O
InChIKey: JBRIUIQTRLLQOW-LCYFTJDESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: IC50 against ovine Prostaglandin G/H synthase 1
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 317.39, ALogP 3.59, HBA 4, HBD 2, PSA 75.63, QED 0.78
Compound (SMILES): N=C(N)c1ccc(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc1
InChIKey: VXONTEUOQXFJJS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 462.98, ALogP 2.87, HBA 5, HBD 2, PSA 107.56, QED 0.45
Compound (SMILES): O=C1c2ccc(OCC3CCC3)cc2[C@@]23CCCC[C@H]2[C@@H]1N(CC1CCC1)CC3
InChIKey: CNPKHMRIMIVLGC-LLZJGCNPSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.57, ALogP 5.36, HBA 3, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@H](NCC3)C2=O
InChIKey: HPLRGHPULWMCLT-JLJPHGGASA-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 271.36, ALogP 2.68, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CCN(CC)CC.CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCCC1)c1ccc(NC(=O)C/N=C(S)/N=C2\C=CC(=C3c4ccc(O)cc4Oc4cc(O)ccc43)C(C(=O)O)=C2)cc1
InChIKey: VHTIGYUORSSAKF-NSHXYKRRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Inhibitory activity against Opioid receptor kappa 1 in electrically stimulated mouse vas deferens (MVD) preparation.
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 852.8, ALogP 8.1, HBA 8, HBD 5, PSA 164.36, QED 0.05