lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O
InChIKey: OAXIYDWDKICQCU-PVHODMMVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against Matrix Metallo Proteinase-1 (MMP-1)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 572.66, ALogP 2.76, HBA 6, HBD 4, PSA 144.91, QED 0.23
Compound (SMILES): CCCCCCCCCCOc1cc2oc3ccc(C(=O)O)cc3c(=O)c2cc1CCC(=O)O
InChIKey: YMZFVEJCCKYUOL-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of specific binding of LTB4 ( 0.1 nM) to receptors on intact human neutrophils
Measurement: IC50 = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 468.55, ALogP 6.18, HBA 5, HBD 2, PSA 114.04, QED 0.21
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: PMATZTZNYRCHOR-CGLBZJNRSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: In vitro binding affinity against cyclophilin A by ELISA
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1202.63
Compound (SMILES): Nc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3
InChIKey: JUWFFFGTHLQORF-DFQSSKMNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against opioid receptor mu 1 using [3H]DAMGO as radioligand in guinea pig brain membranes.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 296.46, ALogP 3.74, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): CCCCOC(=O)N1C[C@H](S)C[C@H]1c1nnc(SC)n1-c1ccccc1
InChIKey: VWGXTFDVAOABAS-CABCVRRESA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Tested for inhibitory concentration against human Endothelin-converting enzyme 1 at 10 uM
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 392.55, ALogP 3.97, HBA 7, HBD 1, PSA 60.25, QED 0.46
Compound (SMILES): CC[C@]1(CCCc2ccccc2)C(=O)N(c2c(OC)cc(OC)cc2OC)[C@@H]1c1ccccc1
InChIKey: DAYZPZNGHCSPDD-XRKRLSELSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required for 50% inhibition of Acyl coenzyme A:cholesterol acyltransferase activity using microsomal ACAT assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 459.59, ALogP 6.22, HBA 4, HBD 0, PSA 48, QED 0.34
Compound (SMILES): CCCCc1nc(Cl)c(CO)n1Cc1ccc(NC(=O)Cn2cccc2C(=O)OC)cc1
InChIKey: GONUYIXKBIPRQU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity against angiotensin II receptor type 1 (AT1) from rat liver.
Measurement: IC50 = 8370 nM (pChEMBL 5.079999923706055)
Descriptors: MW 458.95, ALogP 3.65, HBA 7, HBD 2, PSA 98.38, QED 0.45
Compound (SMILES): C/C(=C/Cn1cnc2c(N)ncnc21)CO
InChIKey: YIWWRMQTCCDFRT-UQCOIBPSSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition against bovine-liver S-Adenosyl-homocysteine (AdoHcy) hydrolase
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 219.25, ALogP 0.35, HBA 6, HBD 2, PSA 89.85, QED 0.73
Compound (SMILES): Nc1nccc2c1ncn2CC#CCO
InChIKey: GBIJSBCKHDCANN-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition against bovine-liver S-Adenosyl-homocysteine (AdoHcy) hydrolase
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 202.22, ALogP 0.01, HBA 5, HBD 2, PSA 76.96, QED 0.64
Compound (SMILES): Nc1nccc2c1ncn2C/C=C/CO
InChIKey: UPOPWDPXTWJIEQ-OWOJBTEDSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Evaluated for the 50% inhibition of bovine-liver S-Adenosyl-homocysteine (AdoHcy) hydrolase
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 204.23, ALogP 0.56, HBA 5, HBD 2, PSA 76.96, QED 0.72
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@](C)(O)C(C)(C)C
InChIKey: QRYXFTOKZCERLS-YPGOOEOSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 571.76, ALogP 2.96, HBA 7, HBD 6, PSA 140.15, QED 0.22
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](O)C(C)(C)C
InChIKey: MCANFYCTILPEOD-KDDYYSGWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 557.73, ALogP 2.57, HBA 7, HBD 6, PSA 140.15, QED 0.22
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(O)C(F)(F)F
InChIKey: ALTVMWYJEWQTBB-NNKIWQPVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 569.62, ALogP 2.08, HBA 7, HBD 6, PSA 140.15, QED 0.22
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)N4CCCC4)cc3c2CCNCCCCc2cccnc2)c1
InChIKey: YKYNGDCUULJEHS-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin binding to rat Gonadotropin-releasing hormone receptor.
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 494.68, ALogP 6.24, HBA 3, HBD 2, PSA 61.02, QED 0.26
Compound (SMILES): CCCCCCCCCCOc1cc2oc3c(C(=O)O)cccc3c(=O)c2cc1CCC(=O)O
InChIKey: DFWRNBXTGYKVTG-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of specific binding of LTB4 ( 0.1 nM) to receptors on intact human neutrophils
Measurement: IC50 = 1766 nM (pChEMBL 5.75)
Descriptors: MW 468.55, ALogP 6.18, HBA 5, HBD 2, PSA 114.04, QED 0.21
Compound (SMILES): COc1ccc(/C=C/CCCCOc2ccc(C(=O)c3cccc(C(=O)O)c3)cc2CCC(=O)O)cc1
InChIKey: SYZSSLLFRVDRHL-QPJJXVBHSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity against Leukotriene B4 receptor on intact differentiated U-937 cells in competitive binding assay with [3H]LTB4
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 502.56, ALogP 5.9, HBA 5, HBD 2, PSA 110.13, QED 0.21
Compound (SMILES): CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(N)cc13
InChIKey: CYPHSPITDGFDMD-USXIJHARSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against opioid receptor mu 1 using [3H]DAMGO as radioligand in guinea pig brain membranes.
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 256.39, ALogP 2.96, HBA 2, HBD 1, PSA 29.26, QED 0.72
Compound (SMILES): N#Cc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: SRPOCVPRBWPZFP-KSEOMHKRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against opioid receptor mu 1 using [3H]DAMGO as radioligand in guinea pig brain membranes.
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 320.48, ALogP 4.42, HBA 2, HBD 0, PSA 27.03, QED 0.81
Compound (SMILES): COc1ccc(N2C(=O)[C@@](CCCc3ccccc3)(c3ccccc3)[C@H]2c2ccccc2)cc1
InChIKey: VEQHEOQNNHYICV-VEEOACQBSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required for 50% inhibition of Acyl coenzyme A:cholesterol acyltransferase activity using microsomal ACAT assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 447.58, ALogP 6.74, HBA 2, HBD 0, PSA 29.54, QED 0.28
Compound (SMILES): CCN(CC)CC.CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCCC1)c1ccc(NC(=O)CNC(=O)CNC(=O)CNC(=O)C/N=C(S)\N=C2/C=CC(=C3c4ccc(O)cc4Oc4cc(O)ccc43)C(C(=O)O)=C2)cc1
InChIKey: IDJAHCRLKZNYLU-JRPVXLFSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibitory activity against Opioid receptor kappa 1 in electrically stimulated guinea pig longitudinal ileal muscle (GPI) preparation.
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 1023.95
Compound (SMILES): CNC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@H](C)C(=O)NO
InChIKey: XDJHCLNLKWGZCM-IAOVAPTHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1 (Matrix metalloprotease-1)
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 393.48, ALogP 1.27, HBA 5, HBD 4, PSA 116.76, QED 0.35
Compound (SMILES): CNC(=O)[C@@H]1CCCCNC(=O)CO[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: PGWQPFWCLKSUIC-DYEKYZERSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1 (Matrix metalloprotease-1)
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 386.45, ALogP -0.93, HBA 6, HBD 5, PSA 145.86, QED 0.31
Compound (SMILES): CCOc1ccc2c(c1)[C@H](c1ccc(OC)cc1OCC(C)(C)C(=O)O)N(CC(=O)O)[C@@H]2c1ccc2c(c1)OCO2
InChIKey: QALLWMCSGPPNCJ-WDYNHAJCSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of [125I]ET1 binding to CHO cells expressing recombinant human Endothelin A receptor
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 563.6, ALogP 4.89, HBA 8, HBD 2, PSA 123.99, QED 0.33
Compound (SMILES): O=C(/C=C/c1cccn1Cc1ccccc1)CC(=O)C(=O)O
InChIKey: PHOQCAGAUFCYHO-CMDGGOBGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase.
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 297.31, ALogP 2.16, HBA 4, HBD 1, PSA 76.37, QED 0.48
Compound (SMILES): CCCN1C2CCC1C(C(=O)OC)[C@@H](c1ccc(F)cc1)C2
InChIKey: IHPBQKOISFWYGD-ZKDDFBJFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Compound was evaluated for inhibition of specifically bound [3H]- cocaine (2.7 nM) against Dopamine transporter in cynomolgus monkeys
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 305.39, ALogP 3.35, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCN(CC)CC.CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCCC1)c1ccc(NC(=O)CNC(=O)C/N=C(S)\N=C2/C=CC(=C3c4ccc(O)cc4Oc4cc(O)ccc43)C(C(=O)O)=C2)cc1
InChIKey: JRZWDZRRTRXBLW-RQQDMRFZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibitory activity against Opioid receptor kappa 1 in electrically stimulated guinea pig longitudinal ileal muscle (GPI) preparation.
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 909.85, ALogP 7.21, HBA 9, HBD 6, PSA 193.46, QED 0.04
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: KKRYDPVDJYCEER-QEGGNFSNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against HIV protease was determined
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 543.71, ALogP 3.57, HBA 7, HBD 5, PSA 129.15, QED 0.28
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cccc(N)c1
InChIKey: GZGGYQMNFMHDFI-HXUWFJFHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibitory activity against Opioid receptor kappa 1 in electrically stimulated guinea pig longitudinal ileal muscle (GPI) preparation.
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 406.36, ALogP 4.41, HBA 3, HBD 1, PSA 49.57, QED 0.72
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCCC1)c1ccc(N)cc1
InChIKey: LIIDBNSZSIVLLR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibitory activity against Opioid receptor kappa 1 in electrically stimulated guinea pig longitudinal ileal muscle (GPI) preparation.
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 406.36, ALogP 4.41, HBA 3, HBD 1, PSA 49.57, QED 0.72
Compound (SMILES): CCOc1ccccc1OCCN1CCN(c2cnn(CCCCCCCN3CCN(c4ccccc4OC(C)C)CC3)c(=O)c2Cl)CC1
InChIKey: DGDQFYDLHSUEFE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat cerebral cortex
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 695.35, ALogP 6.06, HBA 10, HBD 0, PSA 75.54, QED 0.15
Compound (SMILES): CCOc1ccccc1OCCN1CCN(c2cnn(CCCCCCCN3CCN(c4ccccc4OCC)CC3)c(=O)c2Cl)CC1
InChIKey: XKTURQTUCWIGCW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat cerebral cortex using [3H]-8-OH-DPAT
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 681.32, ALogP 5.67, HBA 10, HBD 0, PSA 75.54, QED 0.16
Compound (SMILES): CCCCc1nc(Cl)c(CO)n1Cc1ccc(NC(=O)C(Cc2ccccc2)n2cnnn2)cc1
InChIKey: TWGLLKGTXZXQHA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity against angiotensin II receptor type 1 (AT1) from rat liver.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 494, ALogP 3.83, HBA 8, HBD 2, PSA 110.75, QED 0.33
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1ccc(Cl)cc1
InChIKey: ZCILPXHVBKEIQK-MDZDMXLPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-end-labeled 21-mer double-stranded DNA as substrate after 60 mins by electrochemiluminescent plate-based assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 359.81, ALogP 3.29, HBA 5, HBD 0, PSA 65.37, QED 0.31
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1ccc(F)cc1
InChIKey: JYAXIESQUNGIMN-MDZDMXLPSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 343.35, ALogP 2.78, HBA 5, HBD 0, PSA 65.37, QED 0.32
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(C#Cc2ccc(Oc3ccccc3)cc2)s1)C(=O)O
InChIKey: SDUKSXDVVHERIX-JOCHJYFZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9 (concentration required for 50% inhibition of enzyme activity)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 455.56, ALogP 4.33, HBA 5, HBD 2, PSA 92.7, QED 0.52
Compound (SMILES): CCCCOc1ccc(C#Cc2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)s2)cc1
InChIKey: IOHLXUUXBXQFBO-HXUWFJFHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9 (concentration required for 50% inhibition of enzyme activity)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 435.57, ALogP 3.71, HBA 5, HBD 2, PSA 92.7, QED 0.46
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: DBBZYJFNVAEBCZ-PJRHAEEISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against human plasma renin at a pH of 7.4
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 632.88, ALogP 5.01, HBA 7, HBD 3, PSA 117.56, QED 0.18
Compound (SMILES): CCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: RNEYLZROBLYYGT-PMUGGPHNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against purified renin at a pH of 6.0.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 618.86, ALogP 4.62, HBA 7, HBD 3, PSA 117.56, QED 0.21
Compound (SMILES): Nc1nccc2c1ncn2C/C=C\CO
InChIKey: UPOPWDPXTWJIEQ-UPHRSURJSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition against bovine-liver S-Adenosyl-homocysteine (AdoHcy) hydrolase
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 204.23, ALogP 0.56, HBA 5, HBD 2, PSA 76.96, QED 0.72
Compound (SMILES): COc1ccc2c(c1)N(CC1CC1)C(C#CC1CC1)(C(F)(F)F)C(=O)N2
InChIKey: QLSGURHMEHGRRO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration for 50% inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 364.37, ALogP 3.58, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): C=CCN1c2cc(Cl)ccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
InChIKey: AQUYKXWFJMCWFW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration for 50% inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 354.76, ALogP 4, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): CC(C)CN1c2cc(Cl)ccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
InChIKey: MSLMRPXAJRYFCN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration for 50% inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 370.8, ALogP 4.47, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): O=C1Nc2ccc(Cl)cc2N(CC2CC2)C1(C#CC1CC1)C(F)(F)F
InChIKey: KXJOWNIBEHZJJX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration for 50% inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 368.79, ALogP 4.22, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)CCS(=O)(=O)CC(C)C
InChIKey: OHSLOABMMVYBJJ-LFBFJMOVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition against purified human renin
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 583.79, ALogP 2.98, HBA 7, HBD 4, PSA 150.9, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)CCS(=O)(=O)CCc1ccccc1
InChIKey: FKFRVSISPQZVCN-JSRHHAARSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition against purified human renin
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 631.84, ALogP 3.57, HBA 7, HBD 4, PSA 150.9, QED 0.22
Compound (SMILES): O=C1c2ccc(O)cc2[C@@]23CCCC[C@H]2[C@@H]1N(CCF)CC3
InChIKey: BXMPBRCWWSWXFY-QILLFSRXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against opioid receptor mu 1 using [3H]DAMGO as radioligand in guinea pig brain membranes.
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 303.38, ALogP 3.06, HBA 3, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3sccc3Cc3ccccc32)c(Cl)c1
InChIKey: DTCHANYPJMGQDJ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: In vitro inhibition of [3H]AVP binding to human V2 receptor from murine fibroblast cell line (LV2)
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 490.99, ALogP 6.85, HBA 3, HBD 1, PSA 49.41, QED 0.34
Compound (SMILES): O=C1c2ccc(O)cc2[C@@]23CCCC[C@H]2[C@@H]1N(CCCF)CC3
InChIKey: LDUCOIQQNZJWTI-VDZJLULYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against opioid receptor mu 1 using [3H]DAMGO as radioligand in guinea pig brain membranes.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 317.4, ALogP 3.45, HBA 3, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N(C)C)cc3c2CCNCCCCc2ccncc2)c1
InChIKey: AKFBXAZPEQACOT-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin binding to rat Gonadotropin-releasing hormone receptor.
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 510.73, ALogP 6.37, HBA 3, HBD 2, PSA 61.02, QED 0.23
Compound (SMILES): C=CCN1C2CCC1C(C(=O)OC)[C@@H](c1ccc(F)cc1)C2
InChIKey: BNBZBLRBYOEGLO-ZKDDFBJFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Compound was evaluated for inhibition of specifically bound [3H]- cocaine (2.7 nM) against Dopamine transporter in cynomolgus monkeys
Measurement: IC50 = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 303.38, ALogP 3.12, HBA 3, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(I)cc1
InChIKey: HELCSESNNDZLFM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 420.29, ALogP 3.69, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cn1)c1ccccc1Br
InChIKey: FVUQSOHHXAGXSN-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of (Phe-3,4,5 [3H]-) AVP from isolated rat hepatic V1a receptor
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 487.36, ALogP 5.11, HBA 4, HBD 1, PSA 67.23, QED 0.44
Compound (SMILES): CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(C)C
InChIKey: OBBRBRRENXVFRT-LQWITFIISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro activity against human renin (pH 6.0)
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 715.03, ALogP 5.75, HBA 7, HBD 4, PSA 129.23, QED 0.08
Compound (SMILES): CC(C)C[C@H](N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: CKOVQLLOHXSFKN-VFFRCKCKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against purified renin at a pH of 6.0.
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 560.82, ALogP 5.17, HBA 6, HBD 4, PSA 107.89, QED 0.22
Compound (SMILES): Nc1ncnc2c1ncn2CC=C(CO)CO
InChIKey: GVACIKDVFKGHHK-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition against bovine-liver S-Adenosyl-homocysteine (AdoHcy) hydrolase
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 235.25, ALogP -0.68, HBA 7, HBD 3, PSA 110.08, QED 0.61
Compound (SMILES): CC(C)=CCn1cnc2c(N)ncnc21
InChIKey: QHLQYTNMSXEBIQ-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Evaluated for the 50% inhibition of bovine-liver S-Adenosyl-homocysteine (AdoHcy) hydrolase
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 203.25, ALogP 1.37, HBA 5, HBD 1, PSA 69.62, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C1(O)CCCC1(C)C
InChIKey: GZRPFKQUEFGHFZ-QNGTYQQOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 583.77, ALogP 3.1, HBA 7, HBD 6, PSA 140.15, QED 0.21
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccccc1I
InChIKey: KARHAJNERWKAIT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor in guinea pig brain using [3H](+)-pentazocine as radioligand.
Measurement: Ki = 1.64 nM (pChEMBL 8.789999961853027)
Descriptors: MW 420.29, ALogP 3.69, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O)Nc1ccccc1
InChIKey: DRSWLWRQTBEPCM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for the inhibitory activity against Coagulation factor X
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 463.97, ALogP 3.03, HBA 5, HBD 1, PSA 86.79, QED 0.63
Compound (SMILES): CN(C(=O)CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O)c1ccncc1
InChIKey: WCDARHCRCJMTKX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for the inhibitory activity against Coagulation factor X
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 478.98, ALogP 2.45, HBA 6, HBD 0, PSA 90.89, QED 0.56
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2Cc3ccsc3Cc3ccccc32)cc1
InChIKey: OVWKLYGIFZGQOA-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: In vitro inhibition of [3H]- AVP binding to V1a receptor from human platelet membrane
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 438.55, ALogP 6.06, HBA 3, HBD 1, PSA 49.41, QED 0.42
Compound (SMILES): C=CCN1c2cc(F)ccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
InChIKey: TXQUTOBSQIXUSA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration for 50% inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 338.3, ALogP 3.48, HBA 2, HBD 1, PSA 32.34, QED 0.51
Compound (SMILES): O=c1[nH]c(/C=C/c2ccccc2)nc2ccccc12
InChIKey: JDEJRLXMWUYMSS-ZHACJKMWSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization. (ITP)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 248.29, ALogP 3.09, HBA 2, HBD 1, PSA 45.75, QED 0.76
Compound (SMILES): Nc1ncnc2c1ncn2C/C=C\[C@@H](O)CO
InChIKey: SLKRDCRJTPFGNI-TWJVDONLSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition against bovine-liver S-Adenosyl-homocysteine (AdoHcy) hydrolase
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 235.25, ALogP -0.68, HBA 7, HBD 3, PSA 110.08, QED 0.61
Compound (SMILES): CCN(C(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccncc3)c2c1)C1CCCCCCC1
InChIKey: TZGAOWYHZPASDV-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]buserelin binding to human Gonadotropin-releasing hormone receptor.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 578.85, ALogP 8.58, HBA 3, HBD 2, PSA 61.02, QED 0.17
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1cccc(I)c1
InChIKey: VOIQMSJHUQWNSN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor in guinea pig brain using [3H](+)-pentazocine as radioligand
Measurement: Ki = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 420.29, ALogP 3.69, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): CCCCc1nc(Cl)c(CCC(=O)OC)n1Cc1ccc(NC(=O)[C@H](Cc2ccccc2)n2cccc2C(=O)OC)cc1
InChIKey: CRQSRGYHEVIVBI-NDEPHWFRSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity against angiotensin II receptor type 1 (AT1) from rat liver.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 605.14, ALogP 6.04, HBA 8, HBD 1, PSA 104.45, QED 0.18
Compound (SMILES): CCCCc1nc(Cl)c(CC(=O)O)n1Cc1ccc(NC(=O)[C@H](Cc2ccccc2)n2cccc2C(=O)O)cc1
InChIKey: FXJKNRYTYKTBIU-VWLOTQADSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity against angiotensin II receptor type 1 (AT1) from rat liver.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 563.05, ALogP 5.48, HBA 6, HBD 3, PSA 126.45, QED 0.2
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12
InChIKey: LSKGLHLOMINOAS-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Potassium channel opening activity in vitro using LtK cells transfected with Kir6.2/SUR2B exon 17
Measurement: EC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 462.78, ALogP 6.45, HBA 2, HBD 3, PSA 61.36, QED 0.39
Compound (SMILES): O=C(NCCCCCCCl)Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12
InChIKey: VTCFPYMKUJRFJQ-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Potassium channel opening activity in vitro using LtK cells transfected with Kir6.2/SUR2B exon 17
Measurement: EC50 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 470.84, ALogP 6.07, HBA 2, HBD 3, PSA 61.36, QED 0.25
Compound (SMILES): NC(=O)c1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2=O)N(CC1CCC1)CC3
InChIKey: YKFDGWCTDGRKMH-LQBOVUBWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against opioid receptor mu 1 using [3H]DAMGO as radioligand in guinea pig brain membranes.
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 352.48, ALogP 3.28, HBA 3, HBD 1, PSA 63.4, QED 0.91
Compound (SMILES): Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: YSTAPDGDOHWKQR-CEWLAPEOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory activity against Opioid receptor mu 1 in chinese Hamster Ovary (CHO) cells membranes was determined using [3H]-DAMGO radioligand
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 311.47, ALogP 4.25, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3
InChIKey: NLBUEDSBXVNAPB-DFQSSKMNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity against kappa opioid receptor in Chinese hamster ovary membranes
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 297.44, ALogP 3.86, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1
InChIKey: PPHTXRNHTVLQED-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]Arg-vasopressin binding to recombinant human vasopressin V2 receptor
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 473.94, ALogP 6.05, HBA 3, HBD 1, PSA 54.34, QED 0.39
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3sccc3Cc3ccccc32)cc1)c1ccc(Cl)cc1Cl
InChIKey: VSCHGUOISATNSX-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: In vitro inhibition of [3H]- AVP binding to V1a receptor from human platelet membrane
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 493.42, ALogP 7.06, HBA 3, HBD 1, PSA 49.41, QED 0.33
Compound (SMILES): Nc1ncnc2c1ncn2C/C=C/C(O)CO
InChIKey: SLKRDCRJTPFGNI-OWOJBTEDSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Evaluated for the 50% inhibition of bovine-liver S-Adenosyl-homocysteine (AdoHcy) hydrolase
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 235.25, ALogP -0.68, HBA 7, HBD 3, PSA 110.08, QED 0.61
Compound (SMILES): Nc1nccc2c1ncn2C/C=C\[C@@H](O)CO
InChIKey: XRBAWOBXAHMXLX-SLYZXXNYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition against bovine-liver S-Adenosyl-homocysteine (AdoHcy) hydrolase
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 234.26, ALogP -0.08, HBA 6, HBD 3, PSA 97.19, QED 0.64
Compound (SMILES): CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)[C@H](Cc2ccccc2)n2cccc2C(=O)OC)cc1
InChIKey: VROUXBLTKHQZIA-MHZLTWQESA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity against angiotensin II receptor type 1 (AT1) from rat liver.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 591.11, ALogP 5.65, HBA 8, HBD 1, PSA 104.45, QED 0.2
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)N(c3ccc(F)cc3)C2)cc1
InChIKey: KVAJWEXPGHVHJA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Biochemical index for Prostaglandin G/H synthase 2 measured as, PGE-2 levels in lipopolysaccharide (LPS)-challenged human whole blood
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 407.47, ALogP 4.19, HBA 3, HBD 0, PSA 54.45, QED 0.65
Compound (SMILES): CCCCc1ncc(CO)n1Cc1ccc(NC(=O)[C@H](Cc2ccccc2)n2cccc2C(=O)O)cc1
InChIKey: YBRDTIVVSUPIPT-SANMLTNESA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity against angiotensin II receptor type 1 (AT1) from rat liver.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 500.6, ALogP 4.69, HBA 6, HBD 3, PSA 109.38, QED 0.26
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)N(c3cccc(Cl)c3)C2)cc1
InChIKey: LVOBPVDFMBILJC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Biochemical index for Prostaglandin G/H synthase 2 measured as, PGE-2 levels in lipopolysaccharide (LPS)-challenged human whole blood
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 423.92, ALogP 4.7, HBA 3, HBD 0, PSA 54.45, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)N(c3ccc(C(F)(F)F)cc3)C2)cc1
InChIKey: XZTIZOUPEBFRAS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Biochemical index for Prostaglandin G/H synthase 2 measured as, PGE-2 levels in lipopolysaccharide (LPS)-challenged human whole blood
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 457.47, ALogP 5.07, HBA 3, HBD 0, PSA 54.45, QED 0.55
Compound (SMILES): O=C(/C=C/c1cccn1Cc1ccc([N+](=O)[O-])cc1)CC(=O)C(=O)O
InChIKey: UENLGQCTAOVPBW-BQYQJAHWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase.
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 342.31, ALogP 2.07, HBA 6, HBD 1, PSA 119.51, QED 0.26
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1ccc(OC)cc1
InChIKey: QJMATYWDNXVPFU-CMDGGOBGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase.
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 355.39, ALogP 2.65, HBA 6, HBD 0, PSA 74.6, QED 0.3
Compound (SMILES): CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1
InChIKey: OGKMZGGDXJSOLE-RUZDIDTESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9 (concentration required for 50% inhibition of enzyme activity)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 506.65, ALogP 4.95, HBA 4, HBD 3, PSA 99.26, QED 0.28
Compound (SMILES): O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1cccc2ccccc12
InChIKey: JXUYPFWFQKLOLF-LJQANCHMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9 (concentration required for 50% inhibition of enzyme activity)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 394.45, ALogP 3.3, HBA 3, HBD 3, PSA 99.26, QED 0.47
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O
InChIKey: XRMBIGJNWMJAJO-PKTNWEFCSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against Matrix Metallo Proteinase-1 (MMP-1)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 602.69, ALogP 2.77, HBA 7, HBD 4, PSA 154.14, QED 0.21
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN(CCCCc2ccncc2)C(C)C)c1
InChIKey: DVIIIKHQAIRGHA-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin binding to rat Gonadotropin-releasing hormone receptor.
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 604.88, ALogP 8.55, HBA 3, HBD 1, PSA 52.23, QED 0.16
Compound (SMILES): CCN(CCCCc1ccncc1)CCc1c(-c2cc(C)cc(C)c2)[nH]c2ccc(C(C)(C)C(=O)N3C4CCC3CC4)cc12
InChIKey: SJLYYRRWCXHKFC-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin binding to rat Gonadotropin-releasing hormone receptor.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 590.86, ALogP 8.17, HBA 3, HBD 1, PSA 52.23, QED 0.17
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN(C)CCCCc2ccncc2)c1
InChIKey: MBFGBJUIRFPOCP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin binding to rat Gonadotropin-releasing hormone receptor.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 576.83, ALogP 7.77, HBA 3, HBD 1, PSA 52.23, QED 0.19
Compound (SMILES): CCN(C(=O)C(C)(C)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccncc3)c2c1)C1CCCCC1
InChIKey: WOVMOKDSVXXEON-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin binding to rat Gonadotropin-releasing hormone receptor.
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 592.87, ALogP 8.46, HBA 3, HBD 2, PSA 61.02, QED 0.15
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N(CC(C)C)CC(C)C)cc3c2CCNCCCCc2ccncc2)c1
InChIKey: QTIPPFPEAGDDJZ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin binding to rat Gonadotropin-releasing hormone receptor.
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 594.89, ALogP 8.42, HBA 3, HBD 2, PSA 61.02, QED 0.14
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N(CC(C)C)CC(C)C)cc3c2CCNCCCCc2cccnc2)c1
InChIKey: MLPMAZIIWKKUHO-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin binding to rat Gonadotropin-releasing hormone receptor.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 594.89, ALogP 8.42, HBA 3, HBD 2, PSA 61.02, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@](C)(O)c1ccccc1
InChIKey: GMFUILHJTJDLMT-SQPUWJPZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease.
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 591.75, ALogP 3.07, HBA 7, HBD 6, PSA 140.15, QED 0.17
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@](C)(O)c1ccccc1
InChIKey: GMFUILHJTJDLMT-GLVGATFSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 591.75, ALogP 3.07, HBA 7, HBD 6, PSA 140.15, QED 0.17
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)c1ccccc1
InChIKey: DIUNTAZOKGKMLJ-NODASKEBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 577.72, ALogP 2.89, HBA 7, HBD 6, PSA 140.15, QED 0.17
Compound (SMILES): O=C(Nc1nc(Cl)nc2c1ncn2C1CCCO1)c1cccc(I)c1
InChIKey: WWCCJWBRUDTAGJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain.
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 469.67, ALogP 3.65, HBA 6, HBD 1, PSA 81.93, QED 0.47
Compound (SMILES): Nc1nccc2c1ncn2CC=C(CO)CO
InChIKey: FUUYDTABCNSHPB-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition against bovine-liver S-Adenosyl-homocysteine (AdoHcy) hydrolase
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 234.26, ALogP -0.08, HBA 6, HBD 3, PSA 97.19, QED 0.64
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(C)C)c1
InChIKey: WFFVOYIYKQPAFS-QZQOTICOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 319.8, ALogP 3.08, HBA 6, HBD 2, PSA 105.78, QED 0.67
Compound (SMILES): Nc1ccccc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cn1
InChIKey: HEYUXQMTFZWCKO-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of P[3H]-AVP from isolated rat kidney medullary V2 receptor
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 423.48, ALogP 3.93, HBA 5, HBD 2, PSA 93.25, QED 0.49
Compound (SMILES): CCCNC(=O)N[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: KQTSBEYXBFKZJR-ZTTXAYQISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro activity against human renin (pH 6.0)
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 711.95, ALogP 4.51, HBA 7, HBD 7, PSA 186.57, QED 0.12
Compound (SMILES): CCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1
InChIKey: JWTZXWCNQFZKDO-HSZRJFAPSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9 (concentration required for 50% inhibition of enzyme activity)
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 478.6, ALogP 4.17, HBA 4, HBD 3, PSA 99.26, QED 0.35
Compound (SMILES): CC(C)(C)c1cc(/C=C2\SC(=S)NC2=O)cc(C(C)(C)C)c1O
InChIKey: WBDPSYDYYOULLK-LCYFTJDESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: IC50 against recombinant human Prostaglandin G/H synthase 2
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 349.52, ALogP 4.48, HBA 4, HBD 2, PSA 49.33, QED 0.58
Compound (SMILES): Nc1cc(CCNC(=O)CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)ccn1
InChIKey: LDRITHUEJKBDDB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for the inhibitory activity against Coagulation factor X
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 508.03, ALogP 1.72, HBA 7, HBD 2, PSA 125.7, QED 0.5
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O)NCCc1ccncc1
InChIKey: WKMYFMYQGXBZCX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for the inhibitory activity against Coagulation factor X
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 493.01, ALogP 2.14, HBA 6, HBD 1, PSA 99.68, QED 0.54
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O)NCCc1cccnc1
InChIKey: JAOWPYZUQYNRJP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for the inhibitory activity against Coagulation factor X
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 493.01, ALogP 2.14, HBA 6, HBD 1, PSA 99.68, QED 0.54
Compound (SMILES): CC(C)OC(=O)N1c2cc(Cl)ccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
InChIKey: HGQFLZVFABDPNQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration for 50% inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 400.78, ALogP 4.36, HBA 3, HBD 1, PSA 58.64, QED 0.71
Compound (SMILES): CCN(CC)C(=O)C(C)(C)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3cccnc3)c2c1
InChIKey: OFIDCTZVLUSIQH-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin binding to rat Gonadotropin-releasing hormone receptor.
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 538.78, ALogP 7.15, HBA 3, HBD 2, PSA 61.02, QED 0.18
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)CCCC(=O)C(C)(C)C)=CC[C@@H]23)C[C@H](O)C[C@H]1O
InChIKey: XEGZVNSCGDBBSD-FYFYMTEOSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: In vitro vitamin D receptor-mediated antiproliferative activity in rat osteosarcoma ROS 17/2.8 cells
Measurement: ED50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 440.67, ALogP 6.47, HBA 3, HBD 2, PSA 57.53, QED 0.47
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1ccccc1
InChIKey: MGNPFVTUIUNTGW-ZHACJKMWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase.
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 325.36, ALogP 2.64, HBA 5, HBD 0, PSA 65.37, QED 0.32
Compound (SMILES): CC(=O)N[C@@H]1CC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]cn2)NC1=O
InChIKey: VVNAQHKXBHSZIX-WIPVZAJSSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibitory concentration against human Melanocortin 1 receptor (hMC1R)
Measurement: IC50 = 1.94 nM (pChEMBL 8.710000038146973)
Descriptors: MW 982.12, ALogP -2.42, HBA 11, HBD 13, PSA 384.76, QED 0.04
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O)NCc1cccnc1
InChIKey: AAFAHCLNAYJKAZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for the inhibitory activity against Coagulation factor X
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 478.98, ALogP 2.1, HBA 6, HBD 1, PSA 99.68, QED 0.58
Compound (SMILES): CCN1CCN(/C(=N\c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)CC1
InChIKey: QBAQOGAFIRUVMX-BZZOAKBMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of binding of [3H]-DPDPE to opioid receptor delta 1 from rat brain membrane.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 392.55, ALogP 3.88, HBA 3, HBD 0, PSA 39.15, QED 0.55
Compound (SMILES): CCN1CCN(/C(=N\c2ccccc2Cl)c2ccc(C(=O)N(CC)CC)cc2)CC1
InChIKey: XWINGDPIQLYEFP-RWEWTDSWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of binding of [3H]-DPDPE to opioid receptor delta 1 from rat brain membrane.
Measurement: Ki = 91.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 426.99, ALogP 4.54, HBA 3, HBD 0, PSA 39.15, QED 0.5