lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NC[C@H]2CCCN2Cc2ccc(F)cc2)c1O
InChIKey: JPUBWQACEPBVIP-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to rat striatal dopamine receptor D2 was determined in vitro
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 420.91, ALogP 4.15, HBA 4, HBD 2, PSA 61.8, QED 0.71
Compound (SMILES): O=C(NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)O)c1ccccc1
InChIKey: UZOJXKBIISIKQW-GEVKEYJPSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 528.61, ALogP 4.03, HBA 5, HBD 2, PSA 113.01, QED 0.37
Compound (SMILES): CCCC(N)C(=O)N1CCC(CN2CCC(NC(=O)c3cc(Cl)c(N)cc3OC)CC2)CC1
InChIKey: UYKYPBVHLUZHEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Inhibitory activity against 5-hydroxytryptamine 4 receptor of guinea pig striatum using [3H]GR-113808 as radioligand
Measurement: IC50 = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 480.05, ALogP 2.49, HBA 6, HBD 3, PSA 113.92, QED 0.49
Compound (SMILES): CC(C)c1ccccc1Sc1ccc(C2CC2C(=O)NCCCN2CCCC2=O)c(Cl)c1Cl
InChIKey: WCVPXAWSKHNQTH-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 505.51, ALogP 6.5, HBA 3, HBD 1, PSA 49.41, QED 0.4
Compound (SMILES): COc1ccc(Br)c(O)c1C(=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: LEKQMKPPEAGNOX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to rat striatal dopamine receptor D2 was determined in vitro
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 419.32, ALogP 3.56, HBA 4, HBD 2, PSA 61.8, QED 0.78
Compound (SMILES): O=C(NC(Cc1cccnc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)OCc1ccccc1)c1ccccc1
InChIKey: JSFVSBZHKDHCGQ-AMVUTOCUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 513.59, ALogP 3.51, HBA 6, HBD 1, PSA 105.67, QED 0.39
Compound (SMILES): COc1c(Cl)cc(Cl)c(OC)c1C(=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: WLRZQJSTYVWOMK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to rat striatal dopamine receptor D2 was determined in vitro
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 423.34, ALogP 4.41, HBA 4, HBD 1, PSA 50.8, QED 0.75
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CC2CCN(C(=O)CCCCN)CC2)CC1
InChIKey: QULCWFARQJYIIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Inhibitory activity against 5-hydroxytryptamine 4 receptor of guinea pig striatum using [3H]GR-113808 as radioligand
Measurement: IC50 = 3.91 nM (pChEMBL 8.40999984741211)
Descriptors: MW 480.05, ALogP 2.49, HBA 6, HBD 3, PSA 113.92, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nc(C(=O)O)c(Cc2ccccc2)s1
InChIKey: FNOGBKGDOUJWGR-WUFINQPMSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of Endothelin-1 binding to Endothelin A receptor binding sites in MMQ cell membranes
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 615.8, ALogP 6.31, HBA 5, HBD 4, PSA 127.42, QED 0.16
Compound (SMILES): CCCN1C[C@H](CC#N)C[C@@H]2c3ccc(O)c(O)c3CC[C@H]21
InChIKey: AJWHXZISGINFJA-DAXOMENPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Low binding affinity for dopamine D-2 receptor from bovine anterior pituitary membrane, using radioligand [3H]spiroperidol
Measurement: Ki = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 300.4, ALogP 3.14, HBA 4, HBD 2, PSA 67.49, QED 0.84
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CC2CCN(C(=O)CCN)CC2)CC1
InChIKey: SJVWGUOPJRIGGB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Inhibitory activity against 5-hydroxytryptamine 4 receptor of guinea pig striatum using [3H]GR-113808 as radioligand
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 452, ALogP 1.71, HBA 6, HBD 3, PSA 113.92, QED 0.54
Compound (SMILES): CCc1cc(CCC(=O)Nc2ccccc2O)c(O)nc1C
InChIKey: PHBOMRBJHZFDHA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for inhibition against HIV-1 RT (used (poly)rC-(oligo)dG as the template)
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 300.36, ALogP 2.93, HBA 4, HBD 3, PSA 82.45, QED 0.74
Compound (SMILES): CCCN1C[C@H](C)C[C@@H]2c3cc(O)ccc3CC[C@H]21
InChIKey: UNYMVKLXEJXUAW-CSMYWGQOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: High binding affinity for dopamine D-2 receptor from bovine anterior pituitary membrane, using radioligand [3H]spiroperidol
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 259.39, ALogP 3.54, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): COC(=O)C(C)CN(c1ccc2c(c1)nc(C)n2Cc1ccc2ccc(C(=N)N)cc2c1)C1CCN(C(C)=N)CC1
InChIKey: WHWVUIVBICTFFL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor X
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 553.71, ALogP 4.91, HBA 7, HBD 3, PSA 124.32, QED 0.16
Compound (SMILES): CC(=N)N1CCC(N(CCCC(=O)O)c2ccc3c(c2)nc(C)n3Cc2ccc3ccc(C(=N)N)cc3c2)CC1
InChIKey: IEMHVSUULYOXPT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor X
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 539.68, ALogP 4.96, HBA 6, HBD 4, PSA 135.32, QED 0.18
Compound (SMILES): CC(=N)N1CCC(N(CC(N)=O)c2ccc3nc(C)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
InChIKey: QYQMIYAPIMHSEV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor X
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 510.65, ALogP 3.58, HBA 6, HBD 4, PSA 141.11, QED 0.22
Compound (SMILES): COC(=O)CN(c1ccc2nc(C)n(Cc3ccc4ccc(C(=N)N)cc4c3)c2c1)C1CCN(C(C)=N)CC1
InChIKey: RFQUOMWDNVTIQF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor X
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 525.66, ALogP 4.27, HBA 7, HBD 3, PSA 124.32, QED 0.19
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nc(C(=O)O)c(C2CC2)[nH]1
InChIKey: YPZBZZBNAQUUAB-RPWUZVMVSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of Endothelin-1 binding to Endothelin A receptor binding sites in MMQ cell membranes
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 548.69, ALogP 4.87, HBA 4, HBD 5, PSA 143.21, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nc(C(=O)O)c(C(C)C)s1
InChIKey: LYENZBJLYOPUII-BJKOFHAPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of Endothelin-1 binding to Endothelin A receptor binding sites in MMQ cell membranes
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 567.76, ALogP 5.85, HBA 5, HBD 4, PSA 127.42, QED 0.24
Compound (SMILES): CCCCC(CC)Nc1nc(C)nc2c1n(C)c(=O)n2-c1c(C)cc(C)cc1C
InChIKey: QMMFABQPXUDKBC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for transfected human Corticotropin releasing factor receptor expressed in HEK 293E cells using [125I]TYR-oCRH as the displaced radioligand
Measurement: Ki = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 395.55, ALogP 4.73, HBA 6, HBD 1, PSA 64.74, QED 0.63
Compound (SMILES): Cc1nc2cnccc2n1Cc1ccc(C(=O)c2cn(C(=O)N(C)C)c3cccc(Cl)c23)cc1
InChIKey: ZPJWZRIYMPCCME-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 471.95, ALogP 5.16, HBA 6, HBD 0, PSA 73.02, QED 0.34
Compound (SMILES): CCO[P@](=O)(c1ccc(OC)cc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: RBLCSCFFNCADJO-MKAWVKDUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)(recombinant human collagenase-1).
Measurement: Ki > 850 nM (pChEMBL 6.071000099182129)
Descriptors: MW 390.38, ALogP 2.48, HBA 5, HBD 2, PSA 88.1, QED 0.45
Compound (SMILES): Cc1ccc(CCc2ccsc2S(=O)(=O)Nc2onc(C)c2Br)c(C)c1
InChIKey: BSUROEYVKLONPL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory of human Endothelin A receptor by using I-ET-1 as radioligand in a competitive radioligand assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 455.4, ALogP 5.01, HBA 5, HBD 1, PSA 72.2, QED 0.57
Compound (SMILES): Cc1ccc(CCc2ccsc2S(=O)(=O)Nc2onc(C)c2Br)cc1
InChIKey: JRGZXJBKZBEYCZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory of human Endothelin A receptor by using I-ET-1 as radioligand in a competitive radioligand assay
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 441.37, ALogP 4.7, HBA 5, HBD 1, PSA 72.2, QED 0.6
Compound (SMILES): CCOP(=O)(c1ccc(OC)cc1)N1CCN(C(=O)OCc2ccccc2)CC1C(=O)NO
InChIKey: LXKHXLQQHKRMFP-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)(recombinant human collagenase-1).
Measurement: Ki = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 477.45, ALogP 2.38, HBA 7, HBD 2, PSA 117.64, QED 0.34
Compound (SMILES): CCOP(=O)(c1ccc(OC)cc1)N1Cc2ccsc2CC1C(=O)NO
InChIKey: CDUNTBSHRUTDFM-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)(recombinant human collagenase-1).
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 396.41, ALogP 2.54, HBA 6, HBD 2, PSA 88.1, QED 0.44
Compound (SMILES): Cc1cc2c(cc1/C=C/c1sccc1S(=O)(=O)Nc1onc(C)c1Br)OCO2
InChIKey: NCSPDGBPJJGGDT-ONEGZZNKSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory of human Endothelin A receptor by using I-ET-1 as radioligand in a competitive radioligand assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 483.37, ALogP 4.82, HBA 7, HBD 1, PSA 90.66, QED 0.56
Compound (SMILES): CCCCCc1cc2cc(O)cc(Oc3c(O)cc(O)c(C(=O)O)c3CCCCC)c2c(=O)o1
InChIKey: BRRNOCJIAXDCCX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 1
Measurement: IC50 = 52200 nM (pChEMBL 4.28000020980835)
Descriptors: MW 470.52, ALogP 5.87, HBA 7, HBD 4, PSA 137.43, QED 0.26
Compound (SMILES): Cc1nnc(NS(=O)(=O)c2ccc(C3SC(=S)NC3=O)cc2)s1
InChIKey: KRPNZNSJPQZLEQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration to inhibit HIV-1 integrase by 3' -processing method
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 386.51, ALogP 1.84, HBA 8, HBD 2, PSA 101.05, QED 0.77
Compound (SMILES): O=C1C(c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)=Nc2ccccc21
InChIKey: SJVVUBXEQRYTIE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of GST-fused rat recombinant DYRK1A expressed in Escherichia coli assessed as [gamma-33P]ATP incorporation after 10 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.26, ALogP 3.1, HBA 5, HBD 2, PSA 108.59, QED 0.56
Compound (SMILES): COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2C)c(OC)c1C
InChIKey: MIJKZXWOOXIEEU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 374.39, ALogP 3.56, HBA 6, HBD 2, PSA 102.29, QED 0.61
Compound (SMILES): CCCc1cc2c(cc1OCc1ccsc1S(=O)(=O)Nc1onc(C)c1Br)OCO2
InChIKey: UYISEVBBWJGYIL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of I-ET-1 binding to human Endothelin A receptor
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 515.41, ALogP 4.87, HBA 8, HBD 1, PSA 99.89, QED 0.46
Compound (SMILES): Cc1cc(C)c(OCc2ccsc2S(=O)(=O)Nc2onc(C)c2Br)c(C)c1
InChIKey: KJBYBLYMXDYVRK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of I-ET-1 binding to human Endothelin A receptor
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 471.4, ALogP 5.11, HBA 6, HBD 1, PSA 81.43, QED 0.54
Compound (SMILES): O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3n[nH]cc3CCc3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: CJYZOGUCFFILDE-VOTWKOMSSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory activity against human CC chemokine receptor 5
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 554.78, ALogP 6.12, HBA 4, HBD 2, PSA 72.46, QED 0.32
Compound (SMILES): CCc1cc(CCc2ccccc2)nn1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: CZTSJVHNDALIPA-BTLFPPEZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory activity against human CX3C chemokine receptor 5 when co-administered with compound 8g
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 582.83, ALogP 6.62, HBA 5, HBD 1, PSA 61.6, QED 0.28
Compound (SMILES): CCn1nc(C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)C[C@@H]3c3ccccc3)CC2)cc1Cc1ccccc1
InChIKey: ILBDFKGQNFCVSY-LWKLBADKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory activity against human CC chemokine receptor 5
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 568.81, ALogP 6.42, HBA 5, HBD 1, PSA 61.6, QED 0.31
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCN1C(=O)c2ccccc2C1=O
InChIKey: JYJWQLFNARCNPS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Dihydrofolate reductase of Escherichia coli
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 463.49, ALogP 2.31, HBA 9, HBD 2, PSA 142.89, QED 0.36
Compound (SMILES): O=C(Nc1ccccc1)OCc1ccc(Cc2c[nH]cn2)cc1
InChIKey: WGVIWRHHBAGVLQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Compound was evaluated for its binding affinity against Histamine H3 receptor of guinea pig brain membrane
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 307.35, ALogP 3.75, HBA 3, HBD 2, PSA 67.01, QED 0.75
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1ccc(C)cc1OCCOc1ccccc1)C(=O)NCc1nc2ccccc2[nH]1
InChIKey: XCHVAZQWYIOTHF-OCZSEOKSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in vitro.
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 784.01, ALogP 6.24, HBA 8, HBD 6, PSA 174.9, QED 0.06
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1ncccc1OCCOc1ccccc1)C(=O)NCc1nc2ccccc2[nH]1
InChIKey: LTYWSPVOBLKIOO-FIYSXOECSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in vitro.
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 770.97, ALogP 5.33, HBA 9, HBD 6, PSA 187.79, QED 0.06
Compound (SMILES): COC(=O)c1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4c(O)nccc43)cc1)cn2C(=O)N(C)C
InChIKey: CJZRHJYAMUYAKM-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 511.54, ALogP 4, HBA 9, HBD 1, PSA 119.55, QED 0.28
Compound (SMILES): CCOP(=O)(c1ccc(-c2ccccc2)cc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: PTSHMCCZVCAMNJ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)(recombinant human collagenase-1).
Measurement: Ki = 9.65 nM (pChEMBL 8.020000457763672)
Descriptors: MW 436.45, ALogP 4.14, HBA 4, HBD 2, PSA 78.87, QED 0.35
Compound (SMILES): CCOCCOc1ccc(P(=O)(OCC)N2Cc3ccccc3CC2C(=O)NO)cc1
InChIKey: SQYRXZTYDRVAMZ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)(recombinant human collagenase-1).
Measurement: Ki > 850 nM (pChEMBL 6.071000099182129)
Descriptors: MW 448.46, ALogP 2.89, HBA 6, HBD 2, PSA 97.33, QED 0.25
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1C
InChIKey: AXLRMDRWQOKEIY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Dihydrofolate reductase of Escherichia coli
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 274.32, ALogP 1.56, HBA 6, HBD 2, PSA 96.28, QED 0.88
Compound (SMILES): COC(=O)c1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4c[n+]([O-])ccc43)cc1)cn2C(=O)N(C)C
InChIKey: UKXMFNVZCBCQEC-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 511.54, ALogP 3.53, HBA 8, HBD 0, PSA 113.37, QED 0.15
Compound (SMILES): CCc1cc(CCc2ccccc2)c(O)nc1C
InChIKey: RWEXZYPUDQKVSX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for inhibition against HIV-1 RT (used (poly)rC-(oligo)dG as the template)
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 241.33, ALogP 3.44, HBA 2, HBD 1, PSA 33.12, QED 0.89
Compound (SMILES): C#CCOc1nc(-c2ncccn2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC
InChIKey: QHNZRGHKEBXFTP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 532.58, ALogP 4.07, HBA 10, HBD 1, PSA 138.31, QED 0.3
Compound (SMILES): CSC[C@H](NC(=O)OCc1cccc2cnccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N(Cc1ccccc1)NC(=O)COc1c(C)cccc1C
InChIKey: YGNMRRZJWHABRJ-LYDQXETESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 763.92, ALogP 5.04, HBA 9, HBD 4, PSA 159.19, QED 0.1
Compound (SMILES): CSC[C@H](NC(=O)OCc1cccc2cnccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N(Cc1ccccc1)NC(=O)c1cccc(O)c1C
InChIKey: YEIHIAKNVFDXRE-IUKTVIPNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 735.86, ALogP 4.67, HBA 9, HBD 5, PSA 170.19, QED 0.1
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CC2CCN(CC(C)CN)CC2)CC1
InChIKey: RUMYENPTTPIVMD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Inhibitory activity against 5-hydroxytryptamine 4 receptor of guinea pig striatum using [3H]GR-113808 as radioligand
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 452.04, ALogP 2.43, HBA 6, HBD 3, PSA 96.85, QED 0.53
Compound (SMILES): COc1ccc(C(=N)NO)cc1
InChIKey: WVALRFKCJCIVBR-UHFFFAOYSA-N
Target: BiP isoform A (SINGLE PROTEIN), Glycine max
UniProt: Q39830
Assay: Inhibition of soybean lipoxygenase at by UV spectrophotometry
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 166.18, ALogP 1, HBA 3, HBD 3, PSA 65.34, QED 0.35
Compound (SMILES): Cc1c[nH]c(-c2ccc(OCC(O)CNC3CC3)cc2)n1
InChIKey: IYMAXFCXQCDXTB-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro beta-1 adrenergic receptor activity was determined via inhibition of the positive chronotropic actions of isoproterenol in isolated guinea pig atrial preparations
Measurement: Kd = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 287.36, ALogP 1.88, HBA 4, HBD 3, PSA 70.17, QED 0.73
Compound (SMILES): CC(=O)Oc1ccc2c(c1)c1c(=O)oc(=O)[nH]c1n2Cc1ccccc1
InChIKey: DIIZRWSXVOZIQX-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human leukocyte elastase.
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 350.33, ALogP 2.41, HBA 6, HBD 1, PSA 94.3, QED 0.45
Compound (SMILES): CCCCCCCCC#Cc1ccc2c(c1)[C@](C)(C(C)C)[C@H]1C(=O)N[C@H](CO)[C@@H]21
InChIKey: KLYPYTHLYUUKMT-GWZVJQKXSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of [3H]-phorbol 12,13-dibutyrate (PDBu) binding to human recombinant protein kinase C alpha
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 395.59, ALogP 4.91, HBA 2, HBD 2, PSA 49.33, QED 0.49
Compound (SMILES): CCn1nc(Cc2ccc(OC3CC3)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: BUHHUODYGDXLAO-XXSKFNENSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 642.86, ALogP 7.1, HBA 6, HBD 1, PSA 70.83, QED 0.23
Compound (SMILES): CCn1nc(Cc2ccc(OC(F)(F)F)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: ZBCNRLKCRTZWSZ-NNYJQHGCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 630.73, ALogP 6.54, HBA 6, HBD 1, PSA 70.83, QED 0.24
Compound (SMILES): CCCCc1c(O)c2cccc(Cl)c2[n+]2ccccc12.[Cl-]
InChIKey: IUQOOFFZJIAZBC-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Half-Maximal effective concentration of compound required to stimulate of wild type-CFTR activity in the presence of 10 uM Fsk
Measurement: EC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 286.78, ALogP 4.28, HBA 1, HBD 1, PSA 24.33, QED 0.56
Compound (SMILES): CCCc1c(O)c2cccc(Cl)c2[n+]2ccccc12.[Cl-]
InChIKey: XLNGDGYHTFUJKT-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Half-Maximal effective concentration of compound required to stimulate of wild type-CFTR activity in the presence of 10 uM Fsk
Measurement: EC50 = 54200 nM (pChEMBL 4.269999980926514)
Descriptors: MW 272.75, ALogP 3.89, HBA 1, HBD 1, PSA 24.33, QED 0.56
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1
InChIKey: JQXQUZJQRDLKPE-VNJQJXRGSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibition of native form of chicken MLCK (myosin light chain kinase)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 632.76, ALogP -0.49, HBA 9, HBD 7, PSA 232.04, QED 0.11
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1
InChIKey: PEOMQGDHHUZYPM-DQMQTHDISA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibition of native form of chicken MLCK (myosin light chain kinase)
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 642.71, ALogP -1.51, HBA 10, HBD 8, PSA 252.27, QED 0.09
Compound (SMILES): CCS(=O)(=O)NCCOc1nc(-c2ccncc2)nc(NS(=O)(=O)c2ccc(C)cn2)c1Oc1ccccc1OC
InChIKey: KPQBEJDBDRNENR-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 600.68, ALogP 3.16, HBA 11, HBD 2, PSA 171.59, QED 0.22
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(N2CCOCC2)nc1OCCNS(=O)(=O)c1cccs1
InChIKey: DIAOYWORMSQRFB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 690.83, ALogP 3.85, HBA 13, HBD 2, PSA 171.17, QED 0.18
Compound (SMILES): CCCS(=O)(=O)NCCOc1nc(N2CCOCC2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC
InChIKey: RQNOIZBVICJIJP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 650.78, ALogP 3.14, HBA 12, HBD 2, PSA 171.17, QED 0.23
Compound (SMILES): CC(NC(=O)c1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)O
InChIKey: IVSIKUBKIZKDQJ-PYMCNQPYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 346.38, ALogP 1.23, HBA 4, HBD 2, PSA 103.78, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)c1nc(C(=O)N[C@H](Cc2ccccn2)C(=O)O)c(-c2cn(C)c3ccccc23)o1
InChIKey: ASXATNKZOAJLHC-IZZNHLLZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of Endothelin-1 binding to Endothelin A receptor binding sites in MMQ cell membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 600.72, ALogP 5.33, HBA 7, HBD 3, PSA 142.59, QED 0.22
Compound (SMILES): COCCN(CC1CC1)c1nc(C)nc2c1n(C)c(=O)n2-c1ccc(C(C)C)cc1Br
InChIKey: PAQINLLLVKZZKM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for transfected human Corticotropin releasing factor receptor expressed in HEK 293E cells using [125I]TYR-oCRH as the displaced radioligand
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 488.43, ALogP 4.18, HBA 7, HBD 0, PSA 65.18, QED 0.48
Compound (SMILES): CCN(CCOC)c1nc(C)nc2c1n(C)c(=O)n2-c1ccc(C(C)C)cc1Br
InChIKey: QHKQBVWJTKSXJG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for transfected human Corticotropin releasing factor receptor expressed in HEK 293E cells using [125I]TYR-oCRH as the displaced radioligand
Measurement: Ki = 47.9 nM (pChEMBL 7.320000171661377)
Descriptors: MW 462.39, ALogP 3.79, HBA 7, HBD 0, PSA 65.18, QED 0.53
Compound (SMILES): CC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4cccc(NC)c4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: DOPPOXSLOURTSB-FZKFUBHISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 589.8, ALogP 6.07, HBA 6, HBD 2, PSA 73.63, QED 0.27
Compound (SMILES): Cc1nc2cnccc2n1Cc1csc(C(=O)c2cn(C(=O)N(C)C)c3cc(-c4ccc(F)cc4)ccc23)n1
InChIKey: QDKAFSSPFRRPSK-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 538.61, ALogP 5.77, HBA 8, HBD 0, PSA 85.91, QED 0.26
Compound (SMILES): CCc1cc(OCc2nc3ccccc3o2)c(O)nc1C
InChIKey: ZEXDHQKXYJUHQY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for inhibition against HIV-1 RT (used (poly)rC-(oligo)dG as the template)
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 284.31, ALogP 3.38, HBA 5, HBD 1, PSA 68.38, QED 0.8
Compound (SMILES): CCC1=C(C)NC(N)C(CCc2nc3ccccc3o2)=C1
InChIKey: SFYSPNMNFRUMOL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for inhibition against HIV-1 RT (used (poly)rC-(oligo)dG as the template)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 283.37, ALogP 3.26, HBA 4, HBD 2, PSA 64.08, QED 0.9
Compound (SMILES): CCCCC(C)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: XPLDMBFWNMAYJN-ANGYQSCVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity was measured against 5-hydroxytryptamine 2A receptor by displacement of [3H]- ketanserin by lysergic acid amides
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 351.49, ALogP 3.73, HBA 2, HBD 2, PSA 48.13, QED 0.86
Compound (SMILES): CCc1cc(CCc2nc3c(Cl)cccc3o2)c(S)nc1C
InChIKey: LSDYBXHTYOZVST-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for inhibition against HIV-1 RT (used (poly)rC-(oligo)dG as the template)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 332.86, ALogP 4.82, HBA 4, HBD 1, PSA 38.92, QED 0.7
Compound (SMILES): CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1OC)Cc1ccccc1OC
InChIKey: VJXLWYGKZGTXAF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase from human erythrocytes
Measurement: IC50 = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 695.05, ALogP 8.43, HBA 6, HBD 0, PSA 65.56, QED 0.08
Compound (SMILES): CCC(C(=O)NC(CC(=O)O)C(=O)CN1CCNCC1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
InChIKey: CRFDNZMMLPDQGQ-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant IL-1 beta converting enzyme
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 547.61, ALogP 1.64, HBA 8, HBD 4, PSA 149.84, QED 0.28
Compound (SMILES): CCC(C(=O)NC(CC(=O)O)C(=O)CN1CCSCC1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
InChIKey: AHNAIKXYOWIWTK-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant IL-1 beta converting enzyme
Measurement: Ki = 11.25 nM (pChEMBL 7.949999809265137)
Descriptors: MW 564.66, ALogP 2.78, HBA 8, HBD 3, PSA 137.81, QED 0.32
Compound (SMILES): CCC(C(=O)NC(CC(=O)O)C(=O)CN1CCOCC1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
InChIKey: YZZAQNBDANYNEQ-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant IL-1 beta converting enzyme
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 548.6, ALogP 2.07, HBA 8, HBD 3, PSA 147.04, QED 0.33
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)CCCOc1cccc(OCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)C(C)C)[C@H](C)CC)C(C)O)n1)C(C)O)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: DWCTXUBENDKFLM-DRLYJEISSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: The compound was tested for HIV-1 protease inhibitory activity against plasmid pET9c-PR expressing HIV-1 protease.
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 938.13, ALogP 0.82, HBA 15, HBD 8, PSA 299.01, QED 0.04
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)OCc1ccccc1
InChIKey: SFRUYTIDMCWHDO-LENLALOCSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibition of native form of chicken MLCK (myosin light chain kinase)
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 642.71, ALogP -2.24, HBA 10, HBD 8, PSA 252.27, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1
InChIKey: LDMFLBGDYFPRMB-MSVQFQDFSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibition of native form of chicken MLCK (myosin light chain kinase)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 894.5, ALogP -0.3, HBA 10, HBD 8, PSA 252.27, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1
InChIKey: MWKZPFQHDOBJHV-YWCOHWSJSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibition of native form of chicken MLCK (myosin light chain kinase)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 768.61, ALogP -0.91, HBA 10, HBD 8, PSA 252.27, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)OCc1ccccc1)C(c1ccccc1)c1ccccc1
InChIKey: MJJAYEGWCITMLQ-FICWDCRRSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibition of native form of chicken MLCK (myosin light chain kinase)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 702.81, ALogP 0.37, HBA 9, HBD 7, PSA 232.04, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc5ccccc5c4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: DKYYISTXVPXPTC-NBNUSJIVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 610.82, ALogP 7.18, HBA 5, HBD 1, PSA 61.6, QED 0.19
Compound (SMILES): CCn1nc(Cc2cccc(OC)c2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: QPGWRXNHJFZWSD-QOCRQHEPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 590.78, ALogP 6.04, HBA 6, HBD 1, PSA 70.83, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nc(C(=O)O)c(C(C)C)o1
InChIKey: GIFQSWPUGBKSPC-BJKOFHAPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of Endothelin-1 binding to Endothelin A receptor binding sites in MMQ cell membranes
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 551.69, ALogP 5.38, HBA 5, HBD 4, PSA 140.56, QED 0.27
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3c(c2)nc(CCC(N)=O)n3Cc2ccc3ccc(C(=N)N)cc3c2)CC1
InChIKey: SYCHLRLBTIFAQR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor X
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 511.63, ALogP 3.78, HBA 6, HBD 4, PSA 147.1, QED 0.21
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3c(c2)nc(CCC(=O)O)n3Cc2ccc3ccc(C(=N)N)cc3c2)CC1
InChIKey: RGTGCSLUNYBBSA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor X
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 512.61, ALogP 4.38, HBA 6, HBD 4, PSA 141.31, QED 0.2
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)CCCC(=O)N1CCC[C@H]1C(=O)O)c1ccccc1
InChIKey: OCCYDXOFQKDGHX-LBAQZLPGSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 436.51, ALogP 2.84, HBA 4, HBD 2, PSA 103.78, QED 0.6
Compound (SMILES): CCCN(CC1CC1)c1nc(C)nc2c1n(C)c(=O)n2-c1c(C)cc(C)cc1C
InChIKey: LWZGRKIVVJLGEJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for transfected human Corticotropin releasing factor receptor expressed in HEK 293E cells using [125I]TYR-oCRH as the displaced radioligand
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 393.54, ALogP 3.98, HBA 6, HBD 0, PSA 55.95, QED 0.64
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c1n(C)c(=O)n2-c1c(C)cc(C)cc1C
InChIKey: LNTVWEBCKCGWPJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for transfected human Corticotropin releasing factor receptor expressed in HEK 293E cells using [125I]TYR-oCRH as the displaced radioligand
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 381.52, ALogP 3.98, HBA 6, HBD 0, PSA 55.95, QED 0.65
Compound (SMILES): O=C(O)c1cnc2c(ccc3ncc(C(=O)O)c(O)c32)c1O
InChIKey: GIFCDUXKRJFRTJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 300.23, ALogP 1.59, HBA 6, HBD 4, PSA 140.84, QED 0.52
Compound (SMILES): CN(C)C(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C(=O)NO
InChIKey: ODZPYMWQRDBEPD-LOSJGSFVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (matrix metalloprotease-9)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 532.6, ALogP 1.61, HBA 6, HBD 4, PSA 137.07, QED 0.17
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O)cc1
InChIKey: GHVHGLNOYNZJBQ-SFTDATJTSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4-beta1 binding to VCAM-Ig
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 512.56, ALogP 2.76, HBA 5, HBD 6, PSA 173.93, QED 0.25
Compound (SMILES): CCCn1cc(CCc2ccccc2)c(C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)C[C@@H]3c3ccccc3)CC2)n1
InChIKey: KDBYGNXOSUZUDJ-UQDPWRLZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of human CX3C chemokine receptor 5 from GP120-membrane-based assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 596.86, ALogP 7.01, HBA 5, HBD 1, PSA 61.6, QED 0.24
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCC(C)C
InChIKey: BJPOVHKQRRHFIB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Dihydrofolate reductase of Escherichia coli
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 332.4, ALogP 2.28, HBA 7, HBD 2, PSA 105.51, QED 0.8
Compound (SMILES): CCOC(=O)c1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)cc1)cn2C(=O)N(C)C
InChIKey: ZXXIWSPLQVBYMS-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 509.57, ALogP 4.68, HBA 8, HBD 0, PSA 99.32, QED 0.24
Compound (SMILES): Cc1cc(C)c(/C=C/c2ccsc2S(=O)(=O)Nc2onc(C)c2Br)c(C)c1
InChIKey: IZJYSKBXILTXTE-AATRIKPKSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory of human Endothelin A receptor by using I-ET-1 as radioligand in a competitive radioligand assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 467.41, ALogP 5.7, HBA 5, HBD 1, PSA 72.2, QED 0.52
Compound (SMILES): CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN([C@@](C)(C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: VNPRRWYEJITHNB-LKQHQURMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human CX3C chemokine receptor 5 expressed in CHO cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 560.76, ALogP 6.03, HBA 5, HBD 1, PSA 61.6, QED 0.33
Compound (SMILES): Cc1nc2cnccc2n1Cc1ccc(C(=O)c2cn(C(=O)N(C)C)c3cccc(C(=O)O)c23)cc1
InChIKey: UFXONESIAYBMHL-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 481.51, ALogP 4.2, HBA 7, HBD 1, PSA 110.32, QED 0.38
Compound (SMILES): O=C(NCO)NCOCn1c(=O)n(CO)c(=O)n(CO)c1=O
InChIKey: PITHXAIPACLKNH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against purified recombinant integrase by 3'-processing in vitro assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 321.25, ALogP -4.75, HBA 11, HBD 5, PSA 177.05, QED 0.25
Compound (SMILES): CCCSc1nnc(N)s1
InChIKey: UWXTXBIBHSFVCG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 175.28, ALogP 1.62, HBA 5, HBD 1, PSA 51.8, QED 0.71
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC(C)C
InChIKey: TVLCOCCFWUWJQD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Dihydrofolate reductase of Escherichia coli
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 318.38, ALogP 2.04, HBA 7, HBD 2, PSA 105.51, QED 0.84
Compound (SMILES): CC(=O)OCC1(CO)C/C(=C\C=C(C(C)C)C(C)C)C(=O)O1
InChIKey: OFYCUSOHEDNJOT-MKMNVTDBSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Binding Affinity against protein kinase C alpha
Measurement: Ki = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 310.39, ALogP 2.39, HBA 5, HBD 1, PSA 72.83, QED 0.6
Compound (SMILES): COc1ccc(P(=O)(OC(C)C)N2Cc3ccccc3CC2C(=O)NO)cc1
InChIKey: XUDSOJRUANECGX-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)(recombinant human collagenase-1).
Measurement: Ki = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 404.4, ALogP 2.87, HBA 5, HBD 2, PSA 88.1, QED 0.44
Compound (SMILES): CCCCCCOP(=O)(c1ccc(OC)cc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: FITSVZFOIGFQQI-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)(recombinant human collagenase-1).
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 446.48, ALogP 4.04, HBA 5, HBD 2, PSA 88.1, QED 0.25
Compound (SMILES): CC(=O)OCC1(CO)C/C(=C/CC(C(C)C)C(C)C)C(=O)O1
InChIKey: OAGXWRWIVPHMIF-NSIKDUERSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Binding Affinity against protein kinase C alpha
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 312.41, ALogP 2.47, HBA 5, HBD 1, PSA 72.83, QED 0.58
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)OCc1ccc(Cc2c[nH]cn2)cc1
InChIKey: GVMQLOKLYCETLA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Compound was evaluated for its binding affinity against Histamine H3 receptor of guinea pig brain membrane
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 341.8, ALogP 4.4, HBA 3, HBD 2, PSA 67.01, QED 0.72
Compound (SMILES): CN(C)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: RLEVBHOVASXXPT-NRFANRHFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against human Tachykinin receptor 1 expressed in CHO cells was measured by its ability to displace [125I]- Tyr-8 substance P.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 513.48, ALogP 5, HBA 3, HBD 2, PSA 65.2, QED 0.4
Compound (SMILES): CCC(C(=O)NC(CC(=O)O)C(=O)CNC(=O)c1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
InChIKey: ZZYNRUGWAYMLDW-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant IL-1 beta converting enzyme
Measurement: Ki = 57.5 nM (pChEMBL 7.239999771118164)
Descriptors: MW 582.61, ALogP 3.16, HBA 7, HBD 4, PSA 163.67, QED 0.2
Compound (SMILES): CCC(C(=O)NC(CC(=O)O)C(=O)Cn1ccccc1=O)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
InChIKey: HRJATFCSISMPNO-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant IL-1 beta converting enzyme
Measurement: Ki = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 556.58, ALogP 2.6, HBA 8, HBD 3, PSA 156.57, QED 0.26
Compound (SMILES): CCC(C(=O)NC(CC(=O)O)C(=O)Cn1ccc(=O)cc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
InChIKey: RHCDMHMDOPYGMS-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant IL-1 beta converting enzyme
Measurement: Ki = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 556.58, ALogP 2.6, HBA 8, HBD 3, PSA 156.57, QED 0.26