lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(OCCCCCCCCCCCOc3ccccc3)(C(=O)O)C(C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: ZJYPDRKUSDIWCU-RQURQNPSSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 784.9, ALogP 5.32, HBA 11, HBD 5, PSA 215.58, QED 0.05
Compound (SMILES): c1ccc2c(c1)CC2CN1CCN(c2cccc3ccoc23)CC1
InChIKey: KRVFDMZUABMZBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A receptor
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 318.42, ALogP 3.89, HBA 3, HBD 0, PSA 19.62, QED 0.73
Compound (SMILES): O=C(O)CC[C@H]1CCN(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)c2ccccc2S1
InChIKey: BVJZPAJDRJEDNQ-VWLOTQADSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Ability to displace [3H]arginine vasopressin in cloned human V2 receptor
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 536.65, ALogP 6.98, HBA 4, HBD 2, PSA 86.71, QED 0.27
Compound (SMILES): CC#Cc1ccc(C2CC3CCC(C2C(=O)OC)N3C)cc1
InChIKey: GUCRCELZXLFQHY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to serotonin transporter in rat frontal cortex
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 297.4, ALogP 2.8, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): CNC(=O)c1ccc(CCC(COc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)N2C(=O)CSC2=O)cc1
InChIKey: VYPHRFDTPMBXEN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: In vitro antagonism of P2X 7 receptor in THP-1 (human pre-monocytic) cells.
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 519.58, ALogP 4.7, HBA 7, HBD 1, PSA 118.85, QED 0.3
Compound (SMILES): CC1(C)NC(=O)N(C(CCc2ccncc2)COc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)C1=O
InChIKey: CWFGTQRBOWQTSL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: In vitro antagonism of P2X 7 receptor in THP-1 (human pre-monocytic) cells.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 474.52, ALogP 4.37, HBA 6, HBD 1, PSA 114.67, QED 0.28
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC(=O)CCCC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: KDQLIIGACCCWEH-GRYWDFLHSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 622.62, ALogP 1.45, HBA 11, HBD 5, PSA 223.42, QED 0.14
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@@H](S)CC(=O)NC(CC(C)C)C(=O)O
InChIKey: KPRXEDVYFBNSDJ-PUZDIZQLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of radiolabeled rat skin type I collagen degradation by purified human lung fibroblast collagenase.
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 523.7, ALogP 2.43, HBA 6, HBD 5, PSA 133.83, QED 0.22
Compound (SMILES): CCCCn1cnc2c1c(=O)n(C)c(=O)n2CCC
InChIKey: LNKWJWFCKHPEGK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Relaxant activity on the spontaneous tone of isolated guinea pig tracheal ring chains.
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 264.33, ALogP 1.11, HBA 6, HBD 0, PSA 61.82, QED 0.81
Compound (SMILES): Nc1c(/C=N/O)ccc(-c2ccccc2)c1-c1ccccc1
InChIKey: SIJIWSROAVIHBN-FYJGNVAPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Relative binding affinity for human estrogen receptor alpha compared to [3H]estradiol
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 288.35, ALogP 4.41, HBA 3, HBD 2, PSA 58.61, QED 0.32
Compound (SMILES): CCCCn1cnc2c1c(=O)[nH]c(=O)n2CCC
InChIKey: PBEKWDMOYATOCP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Relaxant activity on the spontaneous tone of isolated guinea pig tracheal ring chains.
Measurement: EC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 250.3, ALogP 1.1, HBA 5, HBD 1, PSA 72.68, QED 0.86
Compound (SMILES): Nc1cccc(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1Cl
InChIKey: APQGKYMFIGMIAV-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonistic activity against the P2X7 ion channel
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 318.85, ALogP 3.87, HBA 2, HBD 2, PSA 55.12, QED 0.83
Compound (SMILES): c1ccc2c(c1)CC2CCN1CCN(c2cccc3ccoc23)CC1
InChIKey: GQQCJXMIPIPVNK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A receptor
Measurement: Ki = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 332.45, ALogP 4.28, HBA 3, HBD 0, PSA 19.62, QED 0.71
Compound (SMILES): Clc1ccccc1CNCC12CC3CC(CC(C3)C1)C2
InChIKey: DGIPDOBNBPBNJQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonistic activity against the P2X7 ion channel
Measurement: Kd = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 289.85, ALogP 4.65, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC(C)=O)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: ZDTKVVYJPVMYES-ILCGWKQVSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 36.1 nM (pChEMBL 7.440000057220459)
Descriptors: MW 580.54, ALogP 0.27, HBA 11, HBD 5, PSA 223.42, QED 0.17
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC(=O)CCC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: PFXWSYSQHCYKRK-PBUIUKEMSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 608.59, ALogP 1.06, HBA 11, HBD 5, PSA 223.42, QED 0.15
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: BSKSZQZZQLVIPF-YTCPBCGMSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity against tissue coagulation factor VII.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 707.85, ALogP 2.67, HBA 8, HBD 6, PSA 196.23, QED 0.04
Compound (SMILES): CO[C@H]1[C@@H](N(C)C(=O)CNC(=O)OC(C)(C)C)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: NRUVICOXXLOXCB-YACNBPEVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against protein tyrosine kinase of Epidermal growth factor receptor was determined
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 623.71, ALogP 5.12, HBA 8, HBD 2, PSA 116.06, QED 0.29
Compound (SMILES): CO[C@H]1[C@@H](N(C)C(=O)C(F)(F)F)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: VWHZWDRIMLETBG-JAVUZYRSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against protein tyrosine kinase of Epidermal growth factor receptor was determined
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 562.55, ALogP 5.16, HBA 6, HBD 1, PSA 77.73, QED 0.32
Compound (SMILES): CO[C@H]1[C@@H](N(C)S(C)(=O)=O)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: GGQAEINRBKFRGZ-HMUMIOIZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against protein tyrosine kinase of Epidermal growth factor receptor was determined
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 544.63, ALogP 4.03, HBA 7, HBD 1, PSA 94.8, QED 0.37
Compound (SMILES): c1ccc2c(c1)CCC2CCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: OARKPUCUFAIZCW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A receptor
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 364.49, ALogP 3.7, HBA 4, HBD 0, PSA 24.94, QED 0.83
Compound (SMILES): NC(=O)c1ccc(C(=O)O)cc1
InChIKey: JMHSCWJIDIKGNZ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from Sprague-Dawley rat liver Sigma 2 receptor incubated for 120 mins in presence of [3H]-(+)-pentazocine by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 165.15, ALogP 0.48, HBA 2, HBD 2, PSA 80.39, QED 0.67
Compound (SMILES): CCCCn1c(=O)[nH]c(=O)c2[nH]cnc21
InChIKey: RDIDOICNEQWODO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Relaxant activity on the spontaneous tone of isolated guinea pig tracheal ring chains.
Measurement: EC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 208.22, ALogP 0.21, HBA 4, HBD 2, PSA 83.54, QED 0.76
Compound (SMILES): CN(C)CCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
InChIKey: FDGVLQZTDNVVAA-HZFUHODCSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity against tissue coagulation factor VII.
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 698.92, ALogP 1.81, HBA 9, HBD 5, PSA 201.97, QED 0.05
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC(=O)NCCCCCCCCCCCCCC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: BCZPLMROCGASKY-JAORTRJHSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 777.9, ALogP 5.14, HBA 11, HBD 6, PSA 235.45, QED 0.04
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC(=O)NCCCCCCCCCC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: ZMRHSGJMTBTQDN-JCIOCXPTSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 721.8, ALogP 3.58, HBA 11, HBD 6, PSA 235.45, QED 0.06
Compound (SMILES): CN(C)C(=O)c1ccc(CCC(COc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)N2C(=O)CSC2=O)cc1
InChIKey: PBZQLPZWMGBOKG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: In vitro antagonism of P2X 7 receptor in THP-1 (human pre-monocytic) cells.
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 533.61, ALogP 5.04, HBA 7, HBD 0, PSA 110.06, QED 0.27
Compound (SMILES): CCn1c(=O)n(C)c(=O)c2[nH]cnc21
InChIKey: JUZUUEGSTBASHX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Relaxant activity on the spontaneous tone of isolated guinea pig tracheal ring chains.
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 194.19, ALogP -0.56, HBA 5, HBD 1, PSA 72.68, QED 0.66
Compound (SMILES): CO[C@H]1[C@@H](N(C)C(=O)CCC(=O)O)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: KJGUOQMSLKZPAT-DQRCINHVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against protein tyrosine kinase of Epidermal growth factor receptor was determined
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 566.61, ALogP 4.46, HBA 7, HBD 2, PSA 115.03, QED 0.32
Compound (SMILES): CCCC(=O)O[C@@H]1[C@@H](O)C2(CCCCc3ccccc3)OC(C(=O)O)C(O)(C(=O)O)C1(C(=O)O)O2
InChIKey: ZYHSEZCWOZQAHK-NLIXHHGESA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 496.47, ALogP 0.32, HBA 9, HBD 5, PSA 197.12, QED 0.21
Compound (SMILES): O=C1CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)NC(Cc2ccccc2)CN1
InChIKey: PRRYSNSLFNBYDL-VAFAGLDHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards Tachykinin receptor 2
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 565.67, ALogP 2.56, HBA 4, HBD 5, PSA 132.19, QED 0.25
Compound (SMILES): CC#Cc1ccc(C2CC3CCC(N3)C2C(=O)OC)cc1
InChIKey: LNRBWPBCVNSXDK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to serotonin transporter in rat frontal cortex
Measurement: IC50 = 3.16 nM (pChEMBL 8.5)
Descriptors: MW 283.37, ALogP 2.46, HBA 3, HBD 1, PSA 38.33, QED 0.67
Compound (SMILES): Clc1ccc(OCCNCCCSc2ccccc2)cc1
InChIKey: HGOOBSLSWOJAPR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against cloned human dopamine receptor D2 expressed in Chinese hamster ovary (CHO) K-1 cells by displacement of [3H]spiperone.
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 321.87, ALogP 4.49, HBA 3, HBD 1, PSA 21.26, QED 0.54
Compound (SMILES): CCc1ccccc1Sc1ccc(/C=C/C(=O)N2CCN(C(C)=O)CC2)cc1[N+](=O)[O-]
InChIKey: MDLWTUYIAFVKGK-PKNBQFBNSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Evaluated for its ability to block the adherence of JY-8 cells to immobilized ICAM-1.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 439.54, ALogP 4.01, HBA 5, HBD 0, PSA 83.76, QED 0.39
Compound (SMILES): CN1CC(=O)N(C(CCc2ccncc2)COc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)C1=O
InChIKey: LCZJRNQREDWPOJ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: In vitro antagonism of P2X 7 receptor in THP-1 (human pre-monocytic) cells.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 460.49, ALogP 3.93, HBA 6, HBD 0, PSA 105.88, QED 0.27
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1c(Cl)cccc1Cl
InChIKey: FHXZWIIIYLNARE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonistic activity against the P2X7 ion channel
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 338.28, ALogP 4.94, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): O=C1CNC(=O)N1C(CCc1ccncc1)COc1ccc(-c2cccc([N+](=O)[O-])c2)cc1
InChIKey: HMCINQLPQKMKSL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: In vitro antagonism of P2X 7 receptor in THP-1 (human pre-monocytic) cells.
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 446.46, ALogP 3.59, HBA 6, HBD 1, PSA 114.67, QED 0.31
Compound (SMILES): CCCCc1nc2cc(NC(C)=O)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: HYVAXSWWMCGPNH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of specific binding of [125I]angiotensin-II to angiotensin 1 receptor in rat lung membrane preparation
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 441.53, ALogP 5.75, HBA 4, HBD 2, PSA 84.22, QED 0.36
Compound (SMILES): O=C1OCCCN1C(CCc1ccncc1)COc1ccc(-c2cccc([N+](=O)[O-])c2)cc1
InChIKey: STKHWLHESIEASL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: In vitro antagonism of P2X 7 receptor in THP-1 (human pre-monocytic) cells.
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 447.49, ALogP 4.88, HBA 6, HBD 0, PSA 94.8, QED 0.34
Compound (SMILES): c1ccc2c(c1)CCC2CN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: DGDISGPTQDNJPR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A receptor
Measurement: Ki = 1.738 nM (pChEMBL 8.760000228881836)
Descriptors: MW 350.46, ALogP 3.31, HBA 4, HBD 0, PSA 24.94, QED 0.85
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC(=O)OCCC[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: VEWKZFMGBFTAOD-RBKPZRPNSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 722.78, ALogP 3.72, HBA 12, HBD 5, PSA 232.65, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@H](CO)C(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O)C(C)C
InChIKey: FNJRPUGTKUHJOH-JFXHUFFTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-DAGO from Opioid receptor mu 1 of adult male mouse brain.
Measurement: Ki = 879 nM (pChEMBL 6.059999942779541)
Descriptors: MW 962.02, ALogP -4.44, HBA 17, HBD 14, PSA 394.83, QED 0.04
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@H](C)C(=O)O[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O)C(C)C
InChIKey: LLCOOSBXHUFCSH-QVSDDWELSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-DAGO from Opioid receptor mu 1 of adult male mouse brain.
Measurement: Ki = 1586 nM (pChEMBL 5.800000190734863)
Descriptors: MW 931.99, ALogP -3.46, HBA 16, HBD 13, PSA 374.6, QED 0.05
Compound (SMILES): c1ccc2c(c1)CC2CCCN1CCN(c2cccc3c2OCCCO3)CC1
InChIKey: KULSGZOFQQANMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A receptor
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 378.52, ALogP 4.09, HBA 4, HBD 0, PSA 24.94, QED 0.78
Compound (SMILES): c1ccc2c(c1)CC2CCN1CCN(c2cccc3c2OCCCO3)CC1
InChIKey: QGDRAGAYUUOYII-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A receptor
Measurement: Ki = 1.148 nM (pChEMBL 8.9399995803833)
Descriptors: MW 364.49, ALogP 3.7, HBA 4, HBD 0, PSA 24.94, QED 0.83
Compound (SMILES): CN[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O
InChIKey: POTTVLREWUNNRO-XCXUBNKDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against protein tyrosine kinase of Epidermal growth factor receptor was determined
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 480.52, ALogP 3.99, HBA 7, HBD 2, PSA 86.52, QED 0.37
Compound (SMILES): COc1ccc2c(c1)C(CCN1CCN(c3cccc4c3OCCO4)CC1)C2
InChIKey: KGQHJNSZDKNEFS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A receptor
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 380.49, ALogP 3.32, HBA 5, HBD 0, PSA 34.17, QED 0.79
Compound (SMILES): CO[C@H]1[C@@H](N(C)C(=O)c2ccc(C(=O)O)cc2)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: XXIWRTOLXWAEJC-YLDZAAMXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against protein tyrosine kinase of Epidermal growth factor receptor was determined
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 614.66, ALogP 5.61, HBA 7, HBD 2, PSA 115.03, QED 0.27
Compound (SMILES): COC(=O)c1ccc(C(=O)N(C)[C@H]2C[C@@H]3O[C@](C)([C@H]2OC)n2c4ccccc4c4c5c(c6c7ccccc7n3c6c42)C(=O)NC5)cc1
InChIKey: TVIALAOHRQNPOI-FYTQPZCRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against protein tyrosine kinase of Epidermal growth factor receptor was determined
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 628.69, ALogP 5.69, HBA 8, HBD 1, PSA 104.03, QED 0.25
Compound (SMILES): COc1ccc(C(=O)N(C)[C@H]2C[C@@H]3O[C@](C)([C@H]2OC)n2c4ccccc4c4c5c(c6c7ccccc7n3c6c42)C(=O)NC5)cc1
InChIKey: IXOVKVHWGKDXKQ-HRWXUNOHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against protein tyrosine kinase of Epidermal growth factor receptor was determined
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 600.68, ALogP 5.92, HBA 7, HBD 1, PSA 86.96, QED 0.27
Compound (SMILES): CO[C@H]1[C@@H](N(C)C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: OGJTZCZJWZSZBT-PZFYLCKJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against protein tyrosine kinase of Epidermal growth factor receptor was determined
Measurement: IC50 > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 660.64, ALogP 5.72, HBA 10, HBD 1, PSA 164.01, QED 0.18
Compound (SMILES): Clc1cccc2c1CC2CN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: UWHIQMMTHHWXEE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A receptor
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 370.88, ALogP 3.57, HBA 4, HBD 0, PSA 24.94, QED 0.82
Compound (SMILES): CC(/N=C1\C=C(O)c2cccnc2C1=O)C(O)c1ccccc1
InChIKey: LIMIJZWHZNGVBU-XSFVSMFZSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory activity against recombinant human cell division cycle 25B
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 308.34, ALogP 2.74, HBA 5, HBD 2, PSA 82.78, QED 0.91
Compound (SMILES): O=C1C(Cl)=C(NCCN2CCOCC2)C(=O)c2cnncc21
InChIKey: RYXZXGRZXAVSRE-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory activity against recombinant human cell division cycle 25B
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 322.75, ALogP 0.23, HBA 7, HBD 1, PSA 84.42, QED 0.85
Compound (SMILES): O=C1C(Cl)=C(NCCN2CCOCC2)C(=O)c2cnccc21
InChIKey: AFMRFYZZEFEZQK-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory activity against recombinant human cell division cycle 25B
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 321.76, ALogP 0.83, HBA 6, HBD 1, PSA 71.53, QED 0.89
Compound (SMILES): C[C@H](S)C(=O)N1c2ccccc2C[C@H]1C(=O)O
InChIKey: IDZOPVMUGVSSDZ-XVKPBYJWSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 251.31, ALogP 1.35, HBA 3, HBD 2, PSA 57.61, QED 0.78
Compound (SMILES): CCCn1cnc2c1c(=O)[nH]c(=O)n2CCC
InChIKey: PAFAWJVFVCLETB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Relaxant activity on the spontaneous tone of isolated guinea pig tracheal ring chains.
Measurement: EC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 236.27, ALogP 0.71, HBA 5, HBD 1, PSA 72.68, QED 0.85
Compound (SMILES): O=C1CSC(=O)N1C(CCc1ccncc1)COc1ccc(-c2cccc([N+](=O)[O-])c2)cc1
InChIKey: VQEHBLGYANQWEA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: In vitro antagonism of P2X 7 receptor in THP-1 (human pre-monocytic) cells.
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 463.52, ALogP 4.73, HBA 7, HBD 0, PSA 102.64, QED 0.33
Compound (SMILES): CCn1c(=O)[nH]c2[nH]cnc2c1=O
InChIKey: KKWIVMCCCHOXGV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Relaxant activity on the spontaneous tone of isolated guinea pig tracheal ring chains.
Measurement: EC50 = 96200 nM (pChEMBL 4.019999980926514)
Descriptors: MW 180.17, ALogP -0.57, HBA 4, HBD 2, PSA 83.54, QED 0.62
Compound (SMILES): O=C1OCCN1C(CCc1ccncc1)COc1ccc(-c2cccc([N+](=O)[O-])c2)cc1
InChIKey: DSGSKYFQLYDNTD-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: In vitro antagonism of P2X 7 receptor in THP-1 (human pre-monocytic) cells.
Measurement: Kd = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 433.46, ALogP 4.49, HBA 6, HBD 0, PSA 94.8, QED 0.36
Compound (SMILES): O=C1CCCCN1C(CCc1ccncc1)COc1ccc(-c2cccc([N+](=O)[O-])c2)cc1
InChIKey: NRDKFCWQKJPTEO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: In vitro antagonism of P2X 7 receptor in THP-1 (human pre-monocytic) cells.
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 445.52, ALogP 5.05, HBA 5, HBD 0, PSA 85.57, QED 0.34
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: GUCOWVWHXOEENZ-YTCPBCGMSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity against tissue coagulation factor VII.
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 768.76, ALogP 3.29, HBA 8, HBD 6, PSA 196.23, QED 0.04
Compound (SMILES): CS(=O)(=O)Nc1ccc(C(=O)O)cc1NC(=N)N
InChIKey: RHBSFKKSXJZFRB-UHFFFAOYSA-N
Target: Sialidase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ49
Assay: In vitro inhibitory activity against H1N9 strain of Influenza Neuraminidase (membrane)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 272.29, ALogP 0.06, HBA 4, HBD 5, PSA 145.37, QED 0.39
Compound (SMILES): N=C(N)c1ccc(C(=O)Nc2ccc3c(c2)CC(CC(=O)O)CO3)cc1
InChIKey: FFYHCEWZIRARDA-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of Fibrinogen binding to Immobilized Human Fibrinogen Receptor.
Measurement: IC50 = 0.073 nM (pChEMBL 10.140000343322754)
Descriptors: MW 353.38, ALogP 2.25, HBA 4, HBD 4, PSA 125.5, QED 0.48
Compound (SMILES): CN(CC12CC3CC(CC(C3)C1)C2)C(=O)c1ccccc1Cl
InChIKey: LQJYSINOXOGYBY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonistic activity against P2X7 receptor
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 317.86, ALogP 4.63, HBA 1, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(OCCCCCCCCOc3ccccc3)(C(=O)O)C(C(=O)O)(O1)[C@H](OCCCCCCCCOc1ccccc1)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: UZPPJYPEKHRTJV-BKQXRMDGSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 947.13, ALogP 8.59, HBA 12, HBD 4, PSA 213.81, QED 0.03
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(OCCCCCCCCOc3ccccc3)(C(=O)O)C(C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: FYYQAUFNUWLPRI-NJRZSTIVSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 742.81, ALogP 4.15, HBA 11, HBD 5, PSA 215.58, QED 0.07
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(OCCCCCCCCCCCCCC)(C(=O)O)C(C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: MKEDUJHILYUZAY-VKNDCNMPSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 734.88, ALogP 5.43, HBA 10, HBD 5, PSA 206.35, QED 0.05
Compound (SMILES): c1ccc2c(c1)CC2CN1CCN(c2cccc3c2OCCCO3)CC1
InChIKey: ZCYSEQYIHFPUAG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A receptor
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 350.46, ALogP 3.31, HBA 4, HBD 0, PSA 24.94, QED 0.85
Compound (SMILES): COc1cc2c(cc1OC)C(CCN1CCN(c3cccc4c3OCCO4)CC1)CC2
InChIKey: HCTAODVYUQIKOR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A receptor
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 424.54, ALogP 3.72, HBA 6, HBD 0, PSA 43.4, QED 0.7
Compound (SMILES): COc1cc2c(cc1OC)C(CCN1CCN(c3cccc4c3OCCO4)CC1)C2
InChIKey: HGUGLCDUTZJHFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A receptor
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 410.51, ALogP 3.33, HBA 6, HBD 0, PSA 43.4, QED 0.73
Compound (SMILES): Clc1cccc2c1CC2CCCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: FEVCJLJTGFXWDA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A receptor
Measurement: Ki = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 398.93, ALogP 4.35, HBA 4, HBD 0, PSA 24.94, QED 0.75
Compound (SMILES): CCCC(=O)O[C@@H]1[C@@H](O)C2(CCCCCCc3ccccc3)OC(C(=O)O)C(O)(C(=O)O)C1(C(=O)O)O2
InChIKey: YEJXAELFLLNPLE-RKABYTMHSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 524.52, ALogP 1.1, HBA 9, HBD 5, PSA 197.12, QED 0.18
Compound (SMILES): CO[C@H]1[C@@H](N(C)C(=O)c2cccnc2)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: FELQRVDTGNDOSI-RJNAIGRJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against protein tyrosine kinase of Epidermal growth factor receptor was determined
Measurement: IC50 = 8180 nM (pChEMBL 5.090000152587891)
Descriptors: MW 571.64, ALogP 5.3, HBA 7, HBD 1, PSA 90.62, QED 0.31
Compound (SMILES): COc1cc(CC/N=C2\C=C(O)c3cccnc3C2=O)ccc1O
InChIKey: ANDJBGDLJBNERR-CPNJWEJPSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory activity against recombinant human cell division cycle 25B
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 324.34, ALogP 2.57, HBA 6, HBD 2, PSA 92.01, QED 0.9
Compound (SMILES): O=C1CC(Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCN1
InChIKey: NJIMLLFTUQFKQV-UTARDKEYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards Tachykinin receptor 2
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 565.67, ALogP 2.42, HBA 4, HBD 5, PSA 132.19, QED 0.25
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ccc(OCC(CCc3ccncc3)N3CCCS3(=O)=O)cc2)c1
InChIKey: ZNAXHHPPQQZYEU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: In vitro antagonism of P2X 7 receptor in THP-1 (human pre-monocytic) cells.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 467.55, ALogP 4.07, HBA 6, HBD 0, PSA 102.64, QED 0.35
Compound (SMILES): CCCN(CCC)[C@H]1CCc2c(F)ccc(-c3ccco3)c2C1
InChIKey: VCGHQCITPXNODE-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against rat hippocampal 5-hydroxytryptamine 1A (5-HT1A) receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 315.43, ALogP 5.07, HBA 2, HBD 0, PSA 16.38, QED 0.74
Compound (SMILES): O=C1CCCN1C(CCc1ccncc1)COc1ccc(-c2cccc([N+](=O)[O-])c2)cc1
InChIKey: DNFYUGQOSDLSNQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: In vitro antagonism of P2X 7 receptor in THP-1 (human pre-monocytic) cells.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 431.49, ALogP 4.66, HBA 5, HBD 0, PSA 85.57, QED 0.36
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1ccc(Cl)cc1Cl
InChIKey: HMKDYGNZZSWEJB-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonistic activity against the P2X7 ion channel
Measurement: Kd = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 338.28, ALogP 4.94, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1ccc(Cl)cc1
InChIKey: KJVXXSKSHAIIMC-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.83, ALogP 4.29, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): CC(NC(=O)c1ccccc1Cl)C12CC3CC(CC(C3)C1)C2
InChIKey: LESQWOZPMJBVTO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonistic activity against P2X7 receptor
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 317.86, ALogP 4.67, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1ccccc1Cl
InChIKey: KGXOEHIYVHCAAK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonistic activity against the P2X7 ion channel
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 303.83, ALogP 4.29, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC(=O)CCCCCCC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: GDJJFLDVGZBMHA-AMULKNHTSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 664.7, ALogP 2.62, HBA 11, HBD 5, PSA 223.42, QED 0.09
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC(=O)CCCCCCCCCCCCC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: SDQXDDXQPDJIJN-NJRZSTIVSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 748.86, ALogP 4.96, HBA 11, HBD 5, PSA 223.42, QED 0.05
Compound (SMILES): Fc1cccc2c1CC2CN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: XOZNBBHOIWDEFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A receptor
Measurement: Ki = 1.778 nM (pChEMBL 8.75)
Descriptors: MW 354.43, ALogP 3.06, HBA 4, HBD 0, PSA 24.94, QED 0.85
Compound (SMILES): Clc1cccc2c1CC2CCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: QFPINXSNMPERFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A receptor
Measurement: Ki = 2.239 nM (pChEMBL 8.649999618530273)
Descriptors: MW 384.91, ALogP 3.96, HBA 4, HBD 0, PSA 24.94, QED 0.8
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(OCCCCCCCCCCCC)(C(=O)O)C(C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: JNMDOLIZALZMHY-XXVHXNRLSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 706.83, ALogP 4.65, HBA 10, HBD 5, PSA 206.35, QED 0.06
Compound (SMILES): CCCCn1c(=O)n(C)c(=O)c2[nH]cnc21
InChIKey: KYWKJKVQLGANBH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Relaxant activity on the spontaneous tone of isolated guinea pig tracheal ring chains.
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 222.25, ALogP 0.22, HBA 5, HBD 1, PSA 72.68, QED 0.81
Compound (SMILES): CCCn1c(=O)[nH]c(=O)c2c1ncn2C
InChIKey: OGKDPZZJCZFVKH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Relaxant activity on the spontaneous tone of isolated guinea pig tracheal ring chains.
Measurement: EC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 208.22, ALogP -0.17, HBA 5, HBD 1, PSA 72.68, QED 0.74
Compound (SMILES): CC(/N=C1\C=C(O)c2ncccc2C1=O)C(O)c1ccccc1
InChIKey: HGDUFNXXQSQYHL-XSFVSMFZSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory activity against recombinant human cell division cycle 25B
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 308.34, ALogP 2.74, HBA 5, HBD 2, PSA 82.78, QED 0.91
Compound (SMILES): CO[C@H]1[C@@H](N(C)C(=O)c2ccccc2)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: BMGQWWVMWDBQGC-PZFYLCKJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against protein tyrosine kinase of Epidermal growth factor receptor was determined
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 570.65, ALogP 5.91, HBA 6, HBD 1, PSA 77.73, QED 0.29
Compound (SMILES): CO[C@H]1[C@@H](N(C)C(=O)OC(C)(C)C)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: JDZXLEPJWLCESI-XYRIACETSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against protein tyrosine kinase of Epidermal growth factor receptor was determined
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 566.66, ALogP 6, HBA 7, HBD 1, PSA 86.96, QED 0.28
Compound (SMILES): CCOC(=O)c1cn(Cc2ccccc2)c2c(C#N)c(-c3ccc(OC)cc3)c(CN(C)CCc3ccccn3)n2c1=O
InChIKey: NMZYKPCHWVJCJF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human GnRH receptor expressed in HEK293 cells using des-Gly10[125I]Tyr5, D-Leu, NMeLeu, Pro-NEt GnRH as radioligand.
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 575.67, ALogP 4.94, HBA 9, HBD 0, PSA 101.86, QED 0.21
Compound (SMILES): O=C1C(Cl)=C(N2CCN(CCOCCO)CC2)C(=O)c2ncccc21
InChIKey: QIBWVZPGFJORRR-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory activity against recombinant human cell division cycle 25B
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 365.82, ALogP 0.54, HBA 7, HBD 1, PSA 82.97, QED 0.74
Compound (SMILES): O=C1C(Cl)=C(NCCN2CCOCC2)C(=O)c2ncccc21
InChIKey: BMKPVDQDJQWBPD-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of recombinant human Cdc25C using OMFP as substrate preincubated for 5 to 8 mins and measured every 5 mins 60 mins by fluorescence based assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 321.76, ALogP 0.83, HBA 6, HBD 1, PSA 71.53, QED 0.89
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC(=O)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: CLRGPOUAIAOHLF-QLDSPVDESA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 594.57, ALogP 0.67, HBA 11, HBD 5, PSA 223.42, QED 0.16
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC(=O)OCCCCCCCCCCCC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: DGHGACAIEVJLID-VSRKZNQXSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 750.83, ALogP 4.79, HBA 12, HBD 5, PSA 232.65, QED 0.06
Compound (SMILES): CCCN(CCC)[C@H]1CCc2c(F)ccc(C(C)=O)c2C1
InChIKey: KEBFMKIINLQFBA-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against rat hippocampal 5-hydroxytryptamine 1A (5-HT1A) receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 291.41, ALogP 4.01, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3cccc(Cl)c3Cl)c([N+](=O)[O-])c2)CC1
InChIKey: LNUHEJIWTOBAQF-SOFGYWHQSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM-1) binding to recombinant LFA-1, range(100-110)
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 480.37, ALogP 4.76, HBA 5, HBD 0, PSA 83.76, QED 0.35
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC(=O)NCc1ccccc1)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: BUJBWTCOVITYSE-HJAVUQNUSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 671.65, ALogP 1.64, HBA 11, HBD 6, PSA 235.45, QED 0.12
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC(=O)CCCCCCCCCCC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: NGOFNPYHTJWWDK-IAAQRCTOSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 720.81, ALogP 4.18, HBA 11, HBD 5, PSA 223.42, QED 0.06
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(OCCCCCCCCCCCC)(C(=O)O)C(C(=O)O)(O1)[C@H](OCCCCCCCCCCCC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: MKJYFPDVMHTQLY-OFYHEEHMSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 875.15, ALogP 9.59, HBA 10, HBD 4, PSA 195.35, QED 0.03
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OCCCCCCCCCCCCCC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: UXKLQDCALAWFIU-VKNDCNMPSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 734.88, ALogP 5.43, HBA 10, HBD 5, PSA 206.35, QED 0.05
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](O/C(S)=N/C(C)C)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: WHLBCNLGWROAJM-JVDZYOIDSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 639.68, ALogP 1.42, HBA 11, HBD 6, PSA 218.71, QED 0.06
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC(=O)NCCCCCCCCCCCOc1ccccc1)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: QOLHWXNSCZGWHK-BWBORTOCSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 827.92, ALogP 5.03, HBA 12, HBD 6, PSA 244.68, QED 0.04
Compound (SMILES): CO[C@H]1[C@@H](N(C)C(=O)c2cccc(Cl)c2)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: TXBFOGDMTCNBBT-PZFYLCKJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against protein tyrosine kinase of Epidermal growth factor receptor was determined
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 605.09, ALogP 6.56, HBA 6, HBD 1, PSA 77.73, QED 0.25
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC(=O)CCCCCCCCCCOc1ccccc1)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: MNIPVWXWSPXERA-IDNZQHFXSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 798.88, ALogP 4.84, HBA 12, HBD 5, PSA 232.65, QED 0.05
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC(=O)OCCCCCCCCCC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: PDGYNYIQKDRVIT-JCIOCXPTSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 722.78, ALogP 4.01, HBA 12, HBD 5, PSA 232.65, QED 0.07
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](OC(=O)CC)[C@H](C)Cc1ccccc1
InChIKey: JXFBQWQWHQFZTC-CSUHXKALSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 704.77, ALogP 3.27, HBA 11, HBD 5, PSA 223.42, QED 0.08
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC(=O)NCCCCCCCCCCCC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: KESCPDQFOLOEMM-VSRKZNQXSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 749.85, ALogP 4.36, HBA 11, HBD 6, PSA 235.45, QED 0.05
Compound (SMILES): CCCC(=O)O[C@@H]1[C@@H](O)C2(CCCCc3cccc4ccccc34)OC(C(=O)O)C(O)(C(=O)O)C1(C(=O)O)O2
InChIKey: OGKWHDQHISIGAU-ZFZSSJIOSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 546.53, ALogP 1.47, HBA 9, HBD 5, PSA 197.12, QED 0.2
Compound (SMILES): O=C1/C(=N/CCc2cc(Br)c(O)c(Br)c2)C=C(O)c2cccnc21
InChIKey: VTOWHMMNCQGARC-DEDYPNTBSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 452.1, ALogP 4.09, HBA 5, HBD 2, PSA 82.78, QED 0.74
Compound (SMILES): CC(C)(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
InChIKey: UKTWXNRRUKGLCW-NXCFDTQHSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity against tissue coagulation factor VII.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 669.87, ALogP 2.52, HBA 8, HBD 5, PSA 198.73, QED 0.06
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OCCCCCCCCCCCOc1ccccc1)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: QBTROWHSMGZXCV-RQURQNPSSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 784.9, ALogP 5.32, HBA 11, HBD 5, PSA 215.58, QED 0.05
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OCCCCCCCCOc1ccccc1)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: SFOBJPUIDRFBFN-NJRZSTIVSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 742.81, ALogP 4.15, HBA 11, HBD 5, PSA 215.58, QED 0.07