lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@](O)(CN)C2
InChIKey: DKSALKIFWFBTCZ-VEXUSMLFSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 430.61, ALogP 2.89, HBA 4, HBD 2, PSA 83.63, QED 0.77
Compound (SMILES): CC(NC(=O)OCCCc1c[nH]cn1)C1CC1
InChIKey: GOLKDXSFYJKZRI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro inhibition of binding of [125I]iodoproxyfan against human Histamine H3 receptor stably transfected on CHO-K1 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 237.3, ALogP 1.87, HBA 3, HBD 2, PSA 67.01, QED 0.74
Compound (SMILES): CC(C)(C)C(NC(=O)OCCCc1c[nH]cn1)C(C)(C)C
InChIKey: TWCVRCYNTBYZRY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro inhibition of binding of [125I]iodoproxyfan against human Histamine H3 receptor stably transfected on CHO-K1 cells
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 295.43, ALogP 3.53, HBA 3, HBD 2, PSA 67.01, QED 0.82
Compound (SMILES): CCN(CCOC)C(=O)c1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C
InChIKey: LBQJZKOTFALXSB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity by displacement of [125I]Tyr-o-CRF from human corticotropin releasing factor receptor 1 expressed in IMR-32 human neuroblastoma cell.
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 422.77, ALogP 5.26, HBA 5, HBD 1, PSA 54.46, QED 0.66
Compound (SMILES): O=C(Nc1cccc2c(=O)cc(C(=O)O)oc12)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIKey: IQSHVLQRQPQMIH-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro binding affinity towards Cysteinyl leukotriene D4 receptor by using [3H]LTD4 binding assay in guinea pig lung membranes
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 466.45, ALogP 4.87, HBA 6, HBD 2, PSA 118.73, QED 0.37
Compound (SMILES): O=C(NC(c1ccccc1)C1CC1)OCCCc1c[nH]cn1
InChIKey: AISUIUPQHGHDCK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro Histamine H3 receptor antagonist activity in synaptosomes of rat cerebral cortex
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 299.37, ALogP 3.22, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): Cc1nc(NC(=O)OC(C)(C)C)sc1C(=O)NCC1CCCCC1
InChIKey: ZWXKKYNLWLYAMX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase LCK (SINGLE PROTEIN), Mus musculus
UniProt: P06240
Assay: In vitro inhibition of murine Lck kinase.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 353.49, ALogP 4.11, HBA 5, HBD 2, PSA 80.32, QED 0.85
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)NC(CC(=O)O)C1=O)C2
InChIKey: XLNHXLDLVRTYBV-SKMZOQCVSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 543.69, ALogP 2.89, HBA 5, HBD 2, PSA 124.09, QED 0.53
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C(CC(C)C)C(S)CC(=O)OCc1ccccc1
InChIKey: WERWZTHMXLHHDB-WLXPTCNVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of radiolabeled rat skin type I collagen degradation by purified human lung fibroblast collagenase.
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 500.66, ALogP 3.56, HBA 6, HBD 3, PSA 93.73, QED 0.29
Compound (SMILES): COC(=O)C[C@H](S)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DLDFWLUSJDXUSN-PMPSAXMXSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of radiolabeled rat skin type I collagen degradation by purified human lung fibroblast collagenase.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 380.51, ALogP 1.72, HBA 5, HBD 3, PSA 98.49, QED 0.43
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1cccnc1)C[C@H](O)CN1CCN(Cc2ccn(-c3ccc(F)c(F)c3F)c2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: WUIIVYZPUDLMGE-OTTPZFKLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease (NL4-3 strain).
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 774.76, ALogP 3.68, HBA 9, HBD 4, PSA 132.19, QED 0.12
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CC(C)C)C(S)CC(=O)OC)C(C)OCc1ccccc1
InChIKey: MBNSXGLWMMYBCN-ZMXXURFWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of radiolabeled rat skin type I collagen degradation by purified human lung fibroblast collagenase.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 438.59, ALogP 2.35, HBA 6, HBD 3, PSA 93.73, QED 0.34
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@@H](S)CC(=O)OC
InChIKey: BFLGZTXJYJUDGJ-SQNIBIBYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of radiolabeled rat skin type I collagen degradation by purified human lung fibroblast collagenase.
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 424.56, ALogP 1.99, HBA 6, HBD 3, PSA 93.73, QED 0.37
Compound (SMILES): O=c1cc(C(CC2CC2)CC2CC2)oc(O)c1C(c1cccc(CS(=O)(=O)c2ccc(F)cc2)c1)C1CC1
InChIKey: BFWDTFXPCUQCAN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 536.67, ALogP 6.68, HBA 5, HBD 1, PSA 84.58, QED 0.28
Compound (SMILES): COc1cc(NC(=O)c2sc(NC(=O)OC(C)(C)C)nc2C)cc(C(F)(F)F)c1
InChIKey: PKISAKMOTUYTCV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase LCK (SINGLE PROTEIN), Mus musculus
UniProt: P06240
Assay: In vitro inhibition of murine Lck kinase.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 431.44, ALogP 5.08, HBA 6, HBD 2, PSA 89.55, QED 0.7
Compound (SMILES): Cc1nc(NC(=O)OC(C)(C)C)sc1C(=O)Nc1ccccc1[N+](=O)[O-]
InChIKey: FSLGJEYQQVIRPA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase LCK (SINGLE PROTEIN), Mus musculus
UniProt: P06240
Assay: In vitro inhibition of murine Lck kinase.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 378.41, ALogP 3.96, HBA 7, HBD 2, PSA 123.46, QED 0.61
Compound (SMILES): Cc1cc(-c2c(O)nc3ccc(C(=O)Nc4ccncn4)cc3c2OCC[C@@H]2CCN2)cc(C)c1C
InChIKey: ORQDFXXLMSCLDY-NRFANRHFSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory activity against human GnRH receptor using des-Gly10[125I]Tyr5, D-Leu, NMeLeu, Pro-NEt]GnRH radioligand
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 483.57, ALogP 4.71, HBA 7, HBD 3, PSA 109.26, QED 0.35
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2C(C2=CCCC2)C1
InChIKey: USNSYPNBJKRKSR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards Dopamine receptor D1 in rat striatal tissue by [3H]-SCH- 23390 displacement.
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 277.8, ALogP 3.73, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): COc1ccc(-c2c(C#N)c3n(Cc4ccccc4F)cc(C(=O)OC4CCOC4)c(=O)n3c2CN(C)CCc2ccccn2)cc1
InChIKey: YYXLBWIDMLZERV-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human GnRH receptor expressed in HEK293 cells using des-Gly10[125I]Tyr5, D-Leu, NMeLeu, Pro-NEt GnRH as radioligand.
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 635.7, ALogP 4.85, HBA 10, HBD 0, PSA 111.09, QED 0.19
Compound (SMILES): COc1ccc(-c2c(C#N)c3n(Cc4ccccc4F)cc(C(=O)OC(C4CC4)C4CC4)c(=O)n3c2CN(C)CCc2ccccn2)cc1
InChIKey: CSEQSALABAVZMY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human GnRH receptor expressed in HEK293 cells using des-Gly10[125I]Tyr5, D-Leu, NMeLeu, Pro-NEt GnRH as radioligand.
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 659.76, ALogP 6.25, HBA 9, HBD 0, PSA 101.86, QED 0.14
Compound (SMILES): COc1ccc(-c2c(C#N)c3n(Cc4ccccc4F)cc(C(=O)OC4CCCC4)c(=O)n3c2CN(C)CCc2ccccn2)cc1
InChIKey: RSFJYMCZBQYEDZ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human GnRH receptor expressed in HEK293 cells using des-Gly10[125I]Tyr5, D-Leu, NMeLeu, Pro-NEt GnRH as radioligand.
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 633.72, ALogP 6, HBA 9, HBD 0, PSA 101.86, QED 0.16
Compound (SMILES): Cn1nnnc1SCC1=C(C(=O)C(C)(C)C)N2C(=O)[C@H](Cl)C2S(=O)(=O)C1
InChIKey: FLSUREAAJXIEPT-KBPLZSHQSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition constant (steady state) against Human Leukocyte Elastase (HLE)
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 419.92, ALogP 0.38, HBA 9, HBD 0, PSA 115.12, QED 0.39
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1cccnc1)C[C@H](O)CN1CCN(Cc2ccn(-c3cc(Cl)c(Cl)c(Cl)c3)c2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: QWXPUMULWMMLKL-HBWBRTLKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease (NL4-3 strain).
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 824.13, ALogP 5.22, HBA 9, HBD 4, PSA 132.19, QED 0.14
Compound (SMILES): C1CCC(NC2CCCCC2)CC1.COc1ccc2c(c1)CC(C(=O)O)N2C(=O)C(C)CSC(=O)c1ccccc1
InChIKey: OBIFVMIPASTFNX-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 399.47, ALogP 3.25, HBA 5, HBD 1, PSA 83.91, QED 0.8
Compound (SMILES): C[C@H](CSC[C@@H](C)C(=O)N1c2ccccc2C[C@H]1C(=O)O)C(=O)N1c2ccccc2C[C@H]1C(=O)O
InChIKey: USWJFSOJIQRNLK-DJDZNOHASA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 496.59, ALogP 3.08, HBA 5, HBD 2, PSA 115.22, QED 0.58
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@@H](S)CC(N)=O
InChIKey: CVVQDESVICJNGB-IKGGRYGDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of radiolabeled rat skin type I collagen degradation by purified human lung fibroblast collagenase.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 409.55, ALogP 1.3, HBA 5, HBD 4, PSA 110.52, QED 0.41
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@@H](S)CC(=O)NCC(=O)OC(C)(C)C
InChIKey: AUWBKROZIRATNR-HKBOAZHASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of radiolabeled rat skin type I collagen degradation by purified human lung fibroblast collagenase.
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 523.7, ALogP 2.28, HBA 7, HBD 4, PSA 122.83, QED 0.23
Compound (SMILES): CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
InChIKey: VDUWPHTZYNWKRN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 262.22, ALogP 0.84, HBA 6, HBD 1, PSA 90.65, QED 0.86
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(C)[C@@H](OC(=O)C(C)(C)C)S(=O)(=O)C12
InChIKey: CQZFUUBXQYEBJR-NGKXAEKTSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition constant (steady state) against Human Leukocyte Elastase (HLE)
Measurement: Ki < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 401.48, ALogP 1.4, HBA 7, HBD 0, PSA 107.05, QED 0.52
Compound (SMILES): CCCn1c(=O)c2nc(C(CC)Cc3ccccc3)[nH]c2n(CCC)c1=O
InChIKey: ZYANKMSONHAKJX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor was determined using radioligand [3H]CHA in whole rat brain membranes at 25 degree C
Measurement: Ki = 161.2 nM (pChEMBL 6.789999961853027)
Descriptors: MW 368.48, ALogP 3.44, HBA 5, HBD 1, PSA 72.68, QED 0.66
Compound (SMILES): c1ccc(OCCCNCCOc2ccccc2)cc1
InChIKey: IHBJWORPKYVGRO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against cloned human dopamine receptor D2 expressed in Chinese hamster ovary (CHO) K-1 cells by displacement of [3H]spiperone.
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 271.36, ALogP 3.12, HBA 3, HBD 1, PSA 30.49, QED 0.71
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@@H](S)CC(=O)OCc1ccccc1
InChIKey: WERWZTHMXLHHDB-SGNDLWITSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of radiolabeled rat skin type I collagen degradation by purified human lung fibroblast collagenase.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 500.66, ALogP 3.56, HBA 6, HBD 3, PSA 93.73, QED 0.29
Compound (SMILES): Clc1ccccc1OCCNCCCOc1ccccc1
InChIKey: BQBVMBGNTSPRNK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against cloned human dopamine receptor D2 expressed in Chinese hamster ovary (CHO) K-1 cells by displacement of [3H]spiperone.
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 305.8, ALogP 3.78, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ncccc13)CCOCCOCCn1cc2c2cccnc21
InChIKey: BXLMONUQKMHQEF-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of Protein kinase C gamma (PKC-gamma)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.46, ALogP 2, HBA 8, HBD 1, PSA 100.27, QED 0.42
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2C(C2=CCCCC2)C1
InChIKey: OMWXLIIUEOVDML-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards Dopamine receptor D1 in rat striatal tissue by [3H]-SCH- 23390 displacement.
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 291.82, ALogP 4.12, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CC(=O)OCC1=C(C(=O)C(C)(C)C)N2C(=O)[C@H](Cl)C2S(=O)(=O)C1
InChIKey: WHDUDOMJDZLPDG-LLTODGECSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition constant (steady state) against Human Leukocyte Elastase (HLE)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 363.82, ALogP 0.62, HBA 6, HBD 0, PSA 97.82, QED 0.41
Compound (SMILES): COCC1=C(C(=O)C(C)(C)C)N2C(=O)[C@H](Cl)C2S(=O)(=O)C1
InChIKey: RACBDMKWZNZANZ-KBPLZSHQSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition constant (steady state) against Human Leukocyte Elastase (HLE)
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 335.81, ALogP 0.71, HBA 5, HBD 0, PSA 80.75, QED 0.56
Compound (SMILES): CC1=C(C(=O)C(C)(C)C)N2C(=O)[C@H](Cl)C2S(=O)(=O)C1
InChIKey: DYPDTFUSTIFRIN-RGENBBCFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition constant (steady state) against Human Leukocyte Elastase (HLE)
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 305.78, ALogP 1.08, HBA 4, HBD 0, PSA 71.52, QED 0.54
Compound (SMILES): C[C@H](S)C(=O)N1c2ccccc2C[C@@H]1C(=O)O
InChIKey: IDZOPVMUGVSSDZ-OIBJUYFYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 251.31, ALogP 1.35, HBA 3, HBD 2, PSA 57.61, QED 0.78
Compound (SMILES): Clc1ccc(N2CC3CCC(C2)N3)nn1
InChIKey: USXYDBGSWSSTGE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR (unknown origin)
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 224.69, ALogP 1.07, HBA 4, HBD 1, PSA 41.05, QED 0.78
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(C)[C@@H](OC(=O)CCC(=O)c3ccccc3)S(=O)(=O)C12
InChIKey: WIJOZSVZDDLRFQ-HURFNXGFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition constant (steady state) against Human Leukocyte Elastase (HLE)
Measurement: Ki < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 477.54, ALogP 2.02, HBA 8, HBD 0, PSA 124.12, QED 0.33
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(C)[C@@H](OC(C)=O)S(=O)(=O)C12
InChIKey: CPNODUKMFGZKSF-LZRTYROISA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition constant (steady state) against Human Leukocyte Elastase (HLE)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 359.4, ALogP 0.38, HBA 7, HBD 0, PSA 107.05, QED 0.53
Compound (SMILES): CCCn1c(=O)c2nc(CC(C)c3ccccc3)[nH]c2n(CCC)c1=O
InChIKey: RGQUABXNCRATEQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor was determined using radioligand [3H]CHA in whole rat brain membranes at 25 degree C
Measurement: Ki = 94.3 nM (pChEMBL 7.03000020980835)
Descriptors: MW 354.45, ALogP 3.05, HBA 5, HBD 1, PSA 72.68, QED 0.71
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@@H](S)CC(=O)N1CCN(C)CC1
InChIKey: VDMOBFBEVBOSBZ-FSSWDIPSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of radiolabeled rat skin type I collagen degradation by purified human lung fibroblast collagenase.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 492.69, ALogP 1.59, HBA 6, HBD 3, PSA 90.98, QED 0.41
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1cccnc1)C[C@H](O)CN1CCN(Cc2ccn(-c3cccc(Cl)c3)c2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: SWPBTKCAQDJKSO-KRXYOAFOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease (NL4-3 strain).
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 755.24, ALogP 3.91, HBA 9, HBD 4, PSA 132.19, QED 0.16
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1cccnc1)C[C@H](O)CN1CCN(Cc2ccn(-c3ccccc3)c2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: WIUDTZXSQKGXHD-ZUHKWECKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease (NL4-3 strain).
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 720.79, ALogP 3.26, HBA 9, HBD 4, PSA 132.19, QED 0.17
Compound (SMILES): Clc1cccc(OCCNCCCOc2ccccc2)c1
InChIKey: BJMUZOAJZPCYCW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against cloned human dopamine receptor D2 expressed in Chinese hamster ovary (CHO) K-1 cells by displacement of [3H]spiperone.
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 305.8, ALogP 3.78, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2C(C2C=CCCC2)C1
InChIKey: YWMDBNUBAGRKLQ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards Dopamine receptor D1 in rat striatal tissue by [3H]-SCH- 23390 displacement.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 291.82, ALogP 3.97, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2C(C2CCCCCC2)C1
InChIKey: YISAECOZKOOTOI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards Dopamine receptor D1 in rat striatal tissue by [3H]-SCH- 23390 displacement.
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 307.87, ALogP 4.59, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCn1cc2c2cccnc21
InChIKey: RZWOMXWGNHPLAV-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of Protein kinase C gamma (PKC-gamma)
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 442.48, ALogP 2.61, HBA 7, HBD 1, PSA 87.38, QED 0.42
Compound (SMILES): CCCn1c(=O)c2nc(C(C)Cc3ccccc3)[nH]c2n(CCC)c1=O
InChIKey: MFDOIDPESZOBLK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]-CHA binding to rat brain membrane Adenosine A1 receptor
Measurement: Ki = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 354.45, ALogP 3.05, HBA 5, HBD 1, PSA 72.68, QED 0.71
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCOCCOCCn1cc2c2ccccc21
InChIKey: GQZYZXZIMKZCBF-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of Protein kinase C gamma (PKC-gamma)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 529.59, ALogP 3.24, HBA 8, HBD 1, PSA 92.95, QED 0.35
Compound (SMILES): CCOC(=O)c1cn(Cc2cccc(F)c2F)c2c(C#N)c(-c3ccc(OC)cc3)c(CN(C)CCc3ccccn3)n2c1=O
InChIKey: FWLMUNVFNJJEDY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human GnRH receptor expressed in HEK293 cells using des-Gly10[125I]Tyr5, D-Leu, NMeLeu, Pro-NEt GnRH as radioligand.
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 611.65, ALogP 5.22, HBA 9, HBD 0, PSA 101.86, QED 0.19
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(C)[C@@H](Sc3nnc(C)s3)S(=O)(=O)C12
InChIKey: LUOWHJHAFKIRJJ-LZRTYROISA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition constant (steady state) against Human Leukocyte Elastase (HLE)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 431.56, ALogP 1.77, HBA 9, HBD 0, PSA 106.53, QED 0.66
Compound (SMILES): CC(=O)OCC1=C(C(=O)C(C)(C)C)N2C(=O)[C@H](Cl)C2S(=O)(=O)[C@@H]1Sc1nnnn1C
InChIKey: VLRIANDWYFZNGP-NCMRHJMASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition constant (steady state) against Human Leukocyte Elastase (HLE)
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 477.95, ALogP 0.26, HBA 11, HBD 0, PSA 141.42, QED 0.33
Compound (SMILES): CC1=C(C(=O)C(C)(C)C)N2C(=O)[C@H](Cl)C2S(=O)(=O)[C@@H]1Sc1nnnn1C
InChIKey: OWUKSKCWBWHCJW-GWPQXNRISA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition constant (steady state) against Human Leukocyte Elastase (HLE)
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 419.92, ALogP 0.72, HBA 9, HBD 0, PSA 115.12, QED 0.52
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(C)[C@@H](Sc3nnnn3C)S(=O)(=O)C12
InChIKey: UBKXWMMCKUAYBN-SKGBEAKQSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition constant (steady state) against Human Leukocyte Elastase (HLE)
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 415.5, ALogP 0.13, HBA 10, HBD 0, PSA 124.35, QED 0.63
Compound (SMILES): CN1CCc2cc(O)c(Cl)cc2CC1
InChIKey: KUIFDRGVGCKHAW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards Dopamine receptor D1 in rat striatal tissue by [3H]-SCH- 23390 displacement.
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 211.69, ALogP 2.08, HBA 2, HBD 1, PSA 23.47, QED 0.71
Compound (SMILES): C#CCC1CN(C)CCc2cc(Cl)c(O)cc21
InChIKey: MJBXDMCRKLENIA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards Dopamine receptor D1 in rat striatal tissue by [3H]-SCH- 23390 displacement.
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 249.74, ALogP 2.64, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): CCCn1c(=O)c2nc([C@H](CC)c3ccccc3)[nH]c2n(CCC)c1=O
InChIKey: ZFUJDWYGRZXMJC-OAHLLOKOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor was determined using radioligand [3H]CHA in whole rat brain membranes at 25 degree C
Measurement: Ki = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 354.45, ALogP 3.25, HBA 5, HBD 1, PSA 72.68, QED 0.71
Compound (SMILES): COc1ccc(C2=CCN(CCCCc3c[nH]c4ccccc34)CC2)cc1
InChIKey: KKBZGGCJLOKSKV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Evaluated for its ability to displace tritiated receptor ligand in rat striatal membranes 3[H]spiperone, a dopamine antagonist
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 360.5, ALogP 5.29, HBA 2, HBD 1, PSA 28.26, QED 0.58
Compound (SMILES): Clc1ccccc1C1=CCN(CCCCc2c[nH]c3ccccc23)CC1
InChIKey: WWMBSJAUCLHJCQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Evaluated for its ability to displace tritiated receptor ligand in rat striatal membranes 3[H]spiperone, a dopamine antagonist
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 364.92, ALogP 5.93, HBA 1, HBD 1, PSA 19.03, QED 0.54
Compound (SMILES): CCCCCCCCCCN[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)CCC(=O)OC)C(C)C
InChIKey: MMCRRWSZHZZEMB-HHIOAARCSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibitory activity against furin
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 768.06, ALogP 0.95, HBA 10, HBD 9, PSA 297.52, QED 0.02
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(C)[C@@H](OC(=O)c3ccc(CSc4nc(=O)c(=O)[nH]n4C)cc3)S(=O)(=O)C12
InChIKey: YGQKIAQDZMBNJU-NFGFVTGESA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition constant (steady state) against Human Leukocyte Elastase (HLE)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 592.65, ALogP 0.74, HBA 12, HBD 1, PSA 174.8, QED 0.21
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(C)[C@@H](Sc3nnnn3C)S(=O)(=O)C12
InChIKey: PEJBEOQJTVSRTN-VFDRBLODSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition constant (steady state) against Human Leukocyte Elastase (HLE)
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 435.49, ALogP 0.4, HBA 10, HBD 0, PSA 124.35, QED 0.48
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](CC(C)C)[C@H](S)CC(=O)OCc1ccccc1
InChIKey: WERWZTHMXLHHDB-KMDXXIMOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of radiolabeled rat skin type I collagen degradation by purified human lung fibroblast collagenase.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 500.66, ALogP 3.56, HBA 6, HBD 3, PSA 93.73, QED 0.29
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@H](CC(=O)OC)SC(C)=O
InChIKey: XIOFTGDJZWNXOM-AABGKKOBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of radiolabeled rat skin type I collagen degradation by purified human lung fibroblast collagenase.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 466.6, ALogP 2.34, HBA 7, HBD 2, PSA 110.8, QED 0.45
Compound (SMILES): CCCn1c(=O)c2nc(C(CO)Cc3ccccc3)[nH]c2n(CCC)c1=O
InChIKey: ZEUYNQBTMCKNPO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor was determined using radioligand [3H]CHA in whole rat brain membranes at 25 degree C
Measurement: Ki = 1294 nM (pChEMBL 5.889999866485596)
Descriptors: MW 370.45, ALogP 2.02, HBA 6, HBD 2, PSA 92.91, QED 0.63
Compound (SMILES): CCCn1c(=O)c2nc(C3Cc4ccccc4C3)[nH]c2n(CCC)c1=O
InChIKey: HTZOCGVMYAKXOF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor using N6-[3H]cyclohexyladenosine as radioligand in guinea pig forebrain membranes
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 352.44, ALogP 2.59, HBA 5, HBD 1, PSA 72.68, QED 0.77
Compound (SMILES): CCOC(=O)c1cn(Cc2ccc(F)cc2F)c2c(C#N)c(-c3ccc(OCC(C)C)cc3)c(CN(C)CCc3cccnc3)n2c1=O
InChIKey: LDMUORPNCGWILW-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human GnRH receptor expressed in HEK293 cells using des-Gly10[125I]Tyr5, D-Leu, NMeLeu, Pro-NEt GnRH as radioligand.
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 653.73, ALogP 6.25, HBA 9, HBD 0, PSA 101.86, QED 0.14
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ncccc13)CCOCCOCCOCCOCCn1cc2c2cccnc21
InChIKey: GJJAFPBCJBFVII-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of Protein kinase C gamma (PKC-gamma)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.57, ALogP 2.03, HBA 10, HBD 1, PSA 118.73, QED 0.34
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2C(C2CCCC2)C1
InChIKey: FAHWOYFONAIAQL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards Dopamine receptor D1 in rat striatal tissue by [3H]-SCH- 23390 displacement.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 279.81, ALogP 3.81, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1cccnc1)C[C@H](O)CN1CCN(Cc2ccn(-c3ccc(Cl)c(Cl)c3)c2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: XZQIZKWFXZKEAV-NEYXLSCZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease (NL4-3 strain).
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 789.68, ALogP 4.56, HBA 9, HBD 4, PSA 132.19, QED 0.16
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1cccnc1)C[C@H](O)CN1CCN(Cc2ccn(-c3ccc(Cl)cc3)c2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: PRPIEBUSWYMLSB-KRXYOAFOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease (NL4-3 strain).
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 755.24, ALogP 3.91, HBA 9, HBD 4, PSA 132.19, QED 0.16
Compound (SMILES): CC(S)C(=O)N1c2ccccc2CC1C(=O)O
InChIKey: IDZOPVMUGVSSDZ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 251.31, ALogP 1.35, HBA 3, HBD 2, PSA 57.61, QED 0.78
Compound (SMILES): CC(=O)SCC(C)C(=O)N1c2ccccc2CC1C(=O)O
InChIKey: WOZSBKHGDQIXPZ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 307.37, ALogP 1.94, HBA 4, HBD 1, PSA 74.68, QED 0.92
Compound (SMILES): CCOC1CN(C)CCc2cc(Cl)c(O)cc21
InChIKey: UWJZELKDZCMKAN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards Dopamine receptor D1 in rat striatal tissue by [3H]-SCH- 23390 displacement.
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 255.75, ALogP 2.61, HBA 3, HBD 1, PSA 32.7, QED 0.88
Compound (SMILES): CCCn1c(=O)c2nc([C@H](C)c3ccccc3)[nH]c2n(CCC)c1=O
InChIKey: LVOKVZZFKWMOQE-CYBMUJFWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor was determined using radioligand [3H]CHA in whole rat brain membranes at 25 degree C
Measurement: Ki = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 340.43, ALogP 2.86, HBA 5, HBD 1, PSA 72.68, QED 0.75
Compound (SMILES): CC1=C(C(=O)c2ccccc2)N2C(=O)[C@H](Cl)C2S(=O)(=O)C1
InChIKey: GGIMLXUPWQXKRC-XLLULAGJSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition constant (steady state) against Human Leukocyte Elastase (HLE)
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 325.77, ALogP 1.35, HBA 4, HBD 0, PSA 71.52, QED 0.47
Compound (SMILES): Cc1nc2ccccc2c(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1C
InChIKey: MUTYGHFAUOLEIC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: In vitro inhibition of the specific binding of [125I]angiotensin II to a guinea pig adrenal membrane preparation
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 407.48, ALogP 5.28, HBA 5, HBD 1, PSA 76.58, QED 0.43
Compound (SMILES): CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2cccc(OC)c2n1
InChIKey: CHPCFSFJWCGLPM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: In vitro inhibition of the specific binding of [125I]angiotensin II to a guinea pig adrenal membrane preparation
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 437.5, ALogP 5.23, HBA 6, HBD 1, PSA 85.81, QED 0.38
Compound (SMILES): CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2cccc(C(F)(F)F)c2n1
InChIKey: AHXIYECOLPSDEQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: In vitro inhibition of the specific binding of [125I]angiotensin II to a guinea pig adrenal membrane preparation
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 475.47, ALogP 6.24, HBA 5, HBD 1, PSA 76.58, QED 0.31
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(C)[C@@H](Sc3nc(=O)c(=O)[nH]n3C)S(=O)(=O)C12
InChIKey: UQXPPXLTKHZSQJ-CSLWUAPCSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition constant (steady state) against Human Leukocyte Elastase (HLE)
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 458.52, ALogP -0.61, HBA 10, HBD 1, PSA 148.5, QED 0.46
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@@H](S)CC(=O)OC(C)(C)C
InChIKey: ABIWLTAZMOAKEU-AABGKKOBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of radiolabeled rat skin type I collagen degradation by purified human lung fibroblast collagenase.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 466.64, ALogP 3.16, HBA 6, HBD 3, PSA 93.73, QED 0.34
Compound (SMILES): CCOC(=O)c1cn(Cc2ccccc2)c2c(C#N)c(-c3ccc(OC)cc3)c(CN(C)C)n2c1=O
InChIKey: WMCIMFKFTRBVAG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human GnRH receptor expressed in HEK293 cells using des-Gly10[125I]Tyr5, D-Leu, NMeLeu, Pro-NEt GnRH as radioligand.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 484.56, ALogP 3.93, HBA 8, HBD 0, PSA 88.97, QED 0.35
Compound (SMILES): CN(C)CCCC1CN(C)CCc2cc(Cl)c(O)cc21
InChIKey: TZWBHWCSLLOIOT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards Dopamine receptor D1 in rat striatal tissue by [3H]-SCH- 23390 displacement.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 296.84, ALogP 2.96, HBA 3, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2C(C2C=CC=CC=C2)C1
InChIKey: MBKZTNVGBURXSW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards Dopamine receptor D1 in rat striatal tissue by [3H]-SCH- 23390 displacement.
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 301.82, ALogP 3.92, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ncccc13)CCOCCOCCOCCn1cc2c2cccnc21
InChIKey: POFRSIZMPZFXPB-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of Protein kinase C gamma (PKC-gamma)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.52, ALogP 2.02, HBA 9, HBD 1, PSA 109.5, QED 0.38
Compound (SMILES): O=c1c2c(oc(O)c1C(c1cccc(CS(=O)(=O)c3ccc(F)cc3)c1)C1CC1)CCCCCC2
InChIKey: WWGJCEHDZCUJQM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 496.6, ALogP 5.66, HBA 5, HBD 1, PSA 84.58, QED 0.45
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@@H](S)CC(=O)OC
InChIKey: QSPKCQZWRFZKMG-IKGGRYGDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of radiolabeled rat skin type I collagen degradation by purified human lung fibroblast collagenase.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 394.54, ALogP 1.98, HBA 5, HBD 3, PSA 84.5, QED 0.42
Compound (SMILES): CCc1ccc(C2CC3CCC(C2C(=O)OC)N3C)cc1
InChIKey: UAMCGXVVAUEEEU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to serotonin transporter in rat frontal cortex
Measurement: IC50 = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 287.4, ALogP 2.99, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CC(CSC(=O)c1ccccc1)C(=O)N1c2ccccc2CC1C(=O)O
InChIKey: YTQUHORAJYMUKY-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 369.44, ALogP 3.24, HBA 4, HBD 1, PSA 74.68, QED 0.88
Compound (SMILES): CCCC(Cc1ccccc1)c1nc2c(=O)n(CCC)c(=O)n(CCC)c2[nH]1
InChIKey: DBLPPSBEJYKOBD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor was determined using radioligand [3H]CHA in whole rat brain membranes at 25 degree C
Measurement: Ki = 73.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 382.51, ALogP 3.83, HBA 5, HBD 1, PSA 72.68, QED 0.61
Compound (SMILES): O[C@H]1CC[C@@](c2cc3ccccc3s2)(N2CCCCC2)CC1
InChIKey: XCRQRSQHLAPUGC-UWUNEBHHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity of compound against [3H]BTCP binding to neuronal dopamine transporter of rat striatal membrane
Measurement: IC50 = 53.4 nM (pChEMBL 7.269999980926514)
Descriptors: MW 315.48, ALogP 4.52, HBA 3, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@@H](S)CC(=O)NCC(N)=O
InChIKey: KTZJMBYPSLCTCO-SQNIBIBYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of radiolabeled rat skin type I collagen degradation by purified human lung fibroblast collagenase.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 466.6, ALogP 0.42, HBA 6, HBD 5, PSA 139.62, QED 0.27
Compound (SMILES): CCCn1c(=O)c2nc([C@@H](C)c3ccccc3)[nH]c2n(CCC)c1=O
InChIKey: LVOKVZZFKWMOQE-ZDUSSCGKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor was determined using radioligand [3H]CHA in whole rat brain membranes at 25 degree C
Measurement: Ki = 174.7 nM (pChEMBL 6.760000228881836)
Descriptors: MW 340.43, ALogP 2.86, HBA 5, HBD 1, PSA 72.68, QED 0.75
Compound (SMILES): CCCn1c(=O)c2nc(C(C)c3ccccc3)[nH]c2n(CCC)c1=O
InChIKey: LVOKVZZFKWMOQE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor was determined using radioligand [3H]CHA in whole rat brain membranes at 25 degree C
Measurement: Ki = 49.4 nM (pChEMBL 7.309999942779541)
Descriptors: MW 340.43, ALogP 2.86, HBA 5, HBD 1, PSA 72.68, QED 0.75
Compound (SMILES): O[C@H]1CC[C@](c2cc3ccccc3s2)(N2CCCCC2)CC1
InChIKey: XCRQRSQHLAPUGC-RUCARUNLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity of compound against [3H]BTCP binding to neuronal dopamine transporter of rat striatal membrane
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 315.48, ALogP 4.52, HBA 3, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CC(=O)OCC1=C(C(=O)Cc2ccccc2)N2C(=O)[C@H](Cl)C2S(=O)(=O)C1
InChIKey: DGGLENRXEKRYJO-MBIQTGHCSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition constant (steady state) against Human Leukocyte Elastase (HLE)
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 397.84, ALogP 0.82, HBA 6, HBD 0, PSA 97.82, QED 0.41
Compound (SMILES): O=C(Cc1ccc(F)cc1)N1CCCCC1CN1CCCC1
InChIKey: XJROJAHLFHCPAF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptors in guine pig brain (minus cerebellum).
Measurement: Ki = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 304.41, ALogP 2.85, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): O=C(Cc1cccc(C(F)(F)F)c1)N1CCCCC1CN1CCCC1
InChIKey: ZVGFRYLMFAMUON-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptors in guine pig brain (minus cerebellum).
Measurement: Ki = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 354.42, ALogP 3.72, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): C1=C(c2ccccc2)CCN(CCCCCc2c[nH]c3ccccc23)C1
InChIKey: RDMGNUHCWDMCMI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Evaluated for its ability to displace tritiated receptor ligand in rat striatal membranes 3[H]spiperone, a dopamine antagonist
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 344.5, ALogP 5.67, HBA 1, HBD 1, PSA 19.03, QED 0.55
Compound (SMILES): C#CCOC(=O)C1=CCCN(C)C1
InChIKey: SPHRJZBOFYIKMC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor DM1 (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P16395
Assay: Displacement of [3H]QNB from Drosophila melanogaster mAChR by scintillation counting
Measurement: Ki = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 179.22, ALogP 0.42, HBA 3, HBD 0, PSA 29.54, QED 0.45
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCOCCOCCOCCn1cc2c2ccccc21
InChIKey: QLNNQGZYMRYENG-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of Protein kinase C gamma (PKC-gamma)
Measurement: IC50 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 573.65, ALogP 3.26, HBA 9, HBD 1, PSA 102.18, QED 0.32
Compound (SMILES): C=CCC1CN(C)CCc2cc(Cl)c(O)cc21
InChIKey: WNPHNSBQPJWDNK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards Dopamine receptor D1 in rat striatal tissue by [3H]-SCH- 23390 displacement.
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 251.76, ALogP 3.19, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): CCCC1CN(C)CCc2cc(Cl)c(O)cc21
InChIKey: JIBHLDTYYXSNCP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards Dopamine receptor D1 in rat striatal tissue by [3H]-SCH- 23390 displacement.
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 253.77, ALogP 3.42, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(O)ccc(I)c1OC
InChIKey: FKOZYIIIHDNKFQ-JTQLQIEISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vivo inhibitory activity against dopamine (D2) receptor in rat caudate-putamen tissue
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 404.25, ALogP 2.22, HBA 4, HBD 2, PSA 61.8, QED 0.74
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@@H](S)CC(=O)NCC(=O)O
InChIKey: CVUCAISIRGBOGT-SQNIBIBYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of radiolabeled rat skin type I collagen degradation by purified human lung fibroblast collagenase.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 467.59, ALogP 1.02, HBA 6, HBD 5, PSA 133.83, QED 0.28
Compound (SMILES): CNC(=O)C[C@H](S)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC
InChIKey: MEBJQNPIWKXMKN-SQNIBIBYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of radiolabeled rat skin type I collagen degradation by purified human lung fibroblast collagenase.
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 423.58, ALogP 1.57, HBA 5, HBD 4, PSA 96.53, QED 0.41
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@@H](S)CC(=O)O
InChIKey: VPJAVANMJXMGDB-IKGGRYGDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of radiolabeled rat skin type I collagen degradation by purified human lung fibroblast collagenase.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 410.54, ALogP 1.9, HBA 5, HBD 4, PSA 104.73, QED 0.42
Compound (SMILES): CCCn1c(=O)c2nc([C@@H](CC)c3ccccc3)[nH]c2n(CCC)c1=O
InChIKey: ZFUJDWYGRZXMJC-HNNXBMFYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor was determined using radioligand [3H]CHA in whole rat brain membranes at 25 degree C
Measurement: Ki = 136.1 nM (pChEMBL 6.869999885559082)
Descriptors: MW 354.45, ALogP 3.25, HBA 5, HBD 1, PSA 72.68, QED 0.71
Compound (SMILES): CCCn1c(=O)c2nc([C@@H](C)Cc3ccccc3)[nH]c2n(CCC)c1=O
InChIKey: MFDOIDPESZOBLK-AWEZNQCLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]-CHA binding to rat brain membrane Adenosine A1 receptor
Measurement: Ki = 60.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 354.45, ALogP 3.05, HBA 5, HBD 1, PSA 72.68, QED 0.71
Compound (SMILES): OC1CCCN(C2(c3cc4ccccc4s3)CCCCC2)C1
InChIKey: LSYQRKJVSGIFQJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity of compound against [3H]BTCP binding to neuronal dopamine transporter of rat striatal membrane
Measurement: IC50 = 1.75 nM (pChEMBL 8.760000228881836)
Descriptors: MW 315.48, ALogP 4.52, HBA 3, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): Clc1ccc(N2CC3CC2CN3)nn1
InChIKey: RDBYUTPLHXVJKE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.2455 nM (pChEMBL 9.609999656677246)
Descriptors: MW 210.67, ALogP 0.68, HBA 4, HBD 1, PSA 41.05, QED 0.74
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(COC(C)=O)CS(=O)(=O)C12
InChIKey: LVCQQCMSWLXOFH-ZSOXZCCMSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition constant (steady state) against Human Leukocyte Elastase (HLE)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 359.4, ALogP 0.03, HBA 7, HBD 0, PSA 107.05, QED 0.51