lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(Nc2ncc(-c3ccccc3)o2)c(Cl)cc1-c1cnco1
InChIKey: LCQVSLKHQHPSGL-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of inosine-5'-monophosphate dehydrogenase 2.
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 367.79, ALogP 5.4, HBA 6, HBD 1, PSA 73.32, QED 0.51
Compound (SMILES): O=C(O)Cc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12
InChIKey: GXJZWNPIQFHATE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Tested for the ability to displace [3H]glycine, by greater than 50%, from NMDA receptor of rat cortical membranes at a dose of 10 uM
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 288.09, ALogP 2.8, HBA 2, HBD 3, PSA 90.39, QED 0.81
Compound (SMILES): CCCOc1ccc2c(c1)C(c1ccc(OC)cc1)=C(C(=O)O)C(c1ccc3c(c1)OCO3)O2
InChIKey: GMWGPFSQYORQOK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 460.48, ALogP 5.23, HBA 6, HBD 1, PSA 83.45, QED 0.52
Compound (SMILES): C=CCCCOC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21
InChIKey: DSQSZBYLXUBISF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 438.48, ALogP 5.11, HBA 6, HBD 1, PSA 83.45, QED 0.43
Compound (SMILES): O=[N+]([O-])c1cncn1CCN1CCOCC1
InChIKey: MDJFHRLTPRPZLY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 226.24, ALogP 0.12, HBA 6, HBD 0, PSA 73.43, QED 0.54
Compound (SMILES): Oc1[nH]c(Nc2ccc(C(F)(F)F)cc2)nc2ncnc1-2
InChIKey: UJPVPHCXBQQZCE-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 thymidine kinase isolated from HeLa cells
Measurement: IC50 = 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 295.22, ALogP 2.77, HBA 5, HBD 3, PSA 86.72, QED 0.68
Compound (SMILES): N#Cc1ccc2c(c1)[C@@H]1CN(Cc3ccccc3)C[C@H]1CO2
InChIKey: JLHYDFVXCXCPKN-FUHWJXTLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [125I]iodosulpiride from human dopamine D3 (hD3) receptor transfected into CHO cells.
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 290.37, ALogP 3.17, HBA 3, HBD 0, PSA 36.26, QED 0.85
Compound (SMILES): Oc1[nH]c(NCc2ccccc2)nc2ncnc1-2
InChIKey: XWNJMSJGJFSGRY-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 1
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 241.25, ALogP 1.62, HBA 5, HBD 3, PSA 86.72, QED 0.65
Compound (SMILES): Brc1ccc2c(c1)C1CN(Cc3ccccc3)CC1CO2
InChIKey: UEDNWQXXCKIYMD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [125I]iodosulpiride from human dopamine D3 (hD3) receptor transfected into CHO cells.
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 344.25, ALogP 4.06, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): Fc1ccc2c(c1)C1CN(Cc3ccccc3)CC1CO2
InChIKey: GSWFHQKRRUUVKI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [125I]iodosulpiride from human dopamine D3 (hD3) receptor transfected into CHO cells.
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 283.35, ALogP 3.43, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CCc1ncc[nH]1
InChIKey: PQAMFDRRWURCFQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: null: A commercially available P450-GLO Assay kit (Promega Corporation, Madison Wis.) is used to screen various compounds for CYP3A4A inhibition activity. CYP3A4A is thought to be one of the primary CYP isoforms responsible for retinoic acid metabolism in the skin. Three benchmark agents, liarozole, climbazole, and ketoconazole, were assessed for CYP3A4 inhibition to confirm that the inhibition activity (the IC50 for CYP3A4 inhibition) measured by the assay corresponds to the activity reported by the published literature. The results show that the substituted azole compounds having the specific structure set forth herein are CYP inhibitors, and thus function as RAMBAs.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 96.13, ALogP 0.97, HBA 1, HBD 1, PSA 28.68, QED 0.55
Compound (SMILES): O=C(O)C1=C(c2ccc(Cl)cc2)c2ccccc2OC1c1ccc2c(c1)OCO2
InChIKey: OFDRFALECLRCCQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 406.82, ALogP 5.09, HBA 4, HBD 1, PSA 64.99, QED 0.66
Compound (SMILES): CC(C)c1ccc(C2=C(C(=O)O)C(c3ccc4c(c3)OCO4)Oc3ccccc32)cc1
InChIKey: VQPKQBMUTVZRRZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 414.46, ALogP 5.56, HBA 4, HBD 1, PSA 64.99, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)O)C(c1ccccc1)c1ccccc1
InChIKey: JVFCWJBRHCCRTF-ULYIESCMSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease (full-length)
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 797.93, ALogP 1.98, HBA 9, HBD 9, PSA 257.4, QED 0.08
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)O)C(c1ccccc1)c1ccccc1
InChIKey: CJVPMARHOWZLLI-YRUYCOJQSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease (full-length)
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 668.81, ALogP 2.63, HBA 7, HBD 7, PSA 191, QED 0.13
Compound (SMILES): Oc1cc(Nc2ncc(-c3ccccc3)o2)ccc1-c1cnco1
InChIKey: LPAGBGUHZRAGTG-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of inosine-5'-monophosphate dehydrogenase 2.
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 319.32, ALogP 4.45, HBA 6, HBD 2, PSA 84.32, QED 0.58
Compound (SMILES): O=C(Nc1ccccc1)O/N=C1\OC(CO)C(O)C(O)C1O
InChIKey: GPIOBIZYEXDBSE-QINSGFPZSA-N
Target: Beta-mannosidase (SINGLE PROTEIN), Homo sapiens
UniProt: O00462
Assay: The compound was tested for its inhibitory activity against beta-mannosidase
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 312.28, ALogP -0.98, HBA 8, HBD 5, PSA 140.84, QED 0.36
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(C#N)c2)cc1N1CCN(C)CC1
InChIKey: SPABOTAGPDYZKL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human cloned 5-hydroxytryptamine 6 receptor in HeLa cells using [3H]LSD
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 386.48, ALogP 2.12, HBA 6, HBD 1, PSA 85.67, QED 0.85
Compound (SMILES): CCCCCCC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCc1ccccc1)C(C)C)C(C)C
InChIKey: WLTRQKQPNCESRC-YQBHEPDFSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: The compound was tested for inhibitory effect towards the pepsin hydrolysis of Horseradish peroxidase
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 531.78, ALogP 4.76, HBA 4, HBD 4, PSA 107.53, QED 0.2
Compound (SMILES): CCCC(C)(COC(N)=O)COC(N)=O
InChIKey: NPPQSCRMBWNHMW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 218.25, ALogP 0.98, HBA 4, HBD 2, PSA 104.64, QED 0.69
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)O
InChIKey: JOZDKRPORTUAIW-KKUMJFAQSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease (full-length)
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 445.54, ALogP 0.31, HBA 6, HBD 6, PSA 161.9, QED 0.24
Compound (SMILES): COc1c(-c2cnco2)ccc(Nc2ncc(-c3ccccc3)o2)c1Cl
InChIKey: GCAKPKMZNWLDND-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of inosine-5'-monophosphate dehydrogenase 2.
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 367.79, ALogP 5.4, HBA 6, HBD 1, PSA 73.32, QED 0.51
Compound (SMILES): COc1ccc(C2=C(C(=O)O)C(c3ccc4c(c3)OCO4)Oc3ccc(OC(C)C)cc32)cc1
InChIKey: BATSJXIVNKJCKQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 460.48, ALogP 5.23, HBA 6, HBD 1, PSA 83.45, QED 0.54
Compound (SMILES): CCCOc1cccc2c1C(c1ccc(OC)cc1)=C(C(=O)O)C(c1ccc3c(c1)OCO3)O2
InChIKey: ZDHMBKZMQKNKQL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 460.48, ALogP 5.23, HBA 6, HBD 1, PSA 83.45, QED 0.52
Compound (SMILES): CC(C)OC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21
InChIKey: NJNBUIGBFVDSFA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 412.44, ALogP 4.56, HBA 6, HBD 1, PSA 83.45, QED 0.74
Compound (SMILES): CCCCCCCCCCOC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21
InChIKey: UOQOZCKIIJSCRB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 510.63, ALogP 7.29, HBA 6, HBD 1, PSA 83.45, QED 0.27
Compound (SMILES): CCC(=O)NCCc1c(OC)ccc2ccc(OC)cc12
InChIKey: SUFMDDIORSWOHT-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human Melatonin receptor type 1A expressed in CHO cells
Measurement: Ki = 0.099 nM (pChEMBL 10)
Descriptors: MW 287.36, ALogP 2.93, HBA 3, HBD 1, PSA 47.56, QED 0.89
Compound (SMILES): Clc1ncc[nH]1
InChIKey: OCVXSFKKWXMYPF-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 102.52, ALogP 1.06, HBA 1, HBD 1, PSA 28.68, QED 0.52
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)O)C(c1ccccc1)c1ccccc1
InChIKey: MMHRSDHCRGNWNY-PHPRXEDMSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease (full-length)
Measurement: Ki = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 912.08, ALogP 1.2, HBA 11, HBD 11, PSA 312.52, QED 0.04
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)O
InChIKey: QFFHVIGQVJVQSD-BTNSXGMBSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease (full-length)
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 820.94, ALogP -1.14, HBA 12, HBD 11, PSA 323.8, QED 0.05
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)NC1CSCCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
InChIKey: YTDCLZOYDJEJQM-KMXRORLRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 724, ALogP 3.13, HBA 10, HBD 3, PSA 151.34, QED 0.31
Compound (SMILES): C[N+]1(Cc2ccc(NC(=O)C3=Cc4cc(-c5ccccc5)ccc4CC3)cc2)CCCCC1.[I-]
InChIKey: RQZLOMICKYXLRN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory effect on Chemokine binding to C-C chemokine receptor type 5 using [125I]RANTES
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 437.61, ALogP 6.45, HBA 1, HBD 1, PSA 29.1, QED 0.46
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)cs1
InChIKey: XGMIGTBDTMGCBK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha 2 expressed in Escherichia coli.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 343.28, ALogP 6, HBA 2, HBD 2, PSA 41.13, QED 0.69
Compound (SMILES): CNC(=O)C(=O)NC(Cn1cncn1)CP(=O)(O)O
InChIKey: CNGDBDRDUFRJKL-UHFFFAOYSA-N
Target: Imidazoleglycerol-phosphate dehydratase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CO23
Assay: Inhibitory concentration against imidazole glycerol phosphate dehydratase (IGPD) from Cryptococcus neoformans
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 291.2, ALogP -2.31, HBA 6, HBD 4, PSA 146.44, QED 0.35
Compound (SMILES): Cc1cccc(CN2C(=O)c3ccccc3C3(CC(=O)NC3=O)C2=O)c1
InChIKey: ZONGICSDUIQUEQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of aldose reductase activity in a partially purified bovine lens preparation
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 348.36, ALogP 1.46, HBA 4, HBD 1, PSA 83.55, QED 0.66
Compound (SMILES): COc1ccc(CN2C(=O)c3ccccc3C3(CC(=O)NC3=O)C2=O)cc1
InChIKey: CXXXIENTZYURJX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of aldose reductase activity in a partially purified bovine lens preparation
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 364.36, ALogP 1.16, HBA 5, HBD 1, PSA 92.78, QED 0.65
Compound (SMILES): C[C@@H](CCC(=O)O)C(=O)N1CCCC1C(=O)O
InChIKey: VCEONNJJOZVVIA-JAMMHHFISA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 243.26, ALogP 0.56, HBA 3, HBD 2, PSA 94.91, QED 0.74
Compound (SMILES): O=C(CCc1ccccc1)NC(Cn1cncn1)CP(=O)(O)O
InChIKey: CSPVQORIGIAYHU-UHFFFAOYSA-N
Target: Imidazoleglycerol-phosphate dehydratase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CO23
Assay: Inhibitory concentration against imidazole glycerol phosphate dehydratase (IGPD) from Cryptococcus neoformans
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 338.3, ALogP 0.57, HBA 5, HBD 3, PSA 117.34, QED 0.61
Compound (SMILES): Brc1ncc[nH]1
InChIKey: AXHRGVJWDJDYPO-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 146.97, ALogP 1.17, HBA 1, HBD 1, PSA 28.68, QED 0.59
Compound (SMILES): CCCCOC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccccc21
InChIKey: BTOPOJCWQODETP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 368.39, ALogP 4.16, HBA 5, HBD 1, PSA 74.22, QED 0.77
Compound (SMILES): CCCOC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccccc21
InChIKey: WESUKUIFGNEJJQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 354.36, ALogP 3.77, HBA 5, HBD 1, PSA 74.22, QED 0.88
Compound (SMILES): CNc1nc(Nc2ccc(-c3cocn3)c(OC)c2)nc(-c2ccccc2)n1
InChIKey: YLHQLQNPLRPGTM-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of inosine-5'-monophosphate dehydrogenase 2.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 374.4, ALogP 3.99, HBA 8, HBD 2, PSA 97.99, QED 0.52
Compound (SMILES): O=C(/C=C/c1ccccc1)NC(Cn1cncn1)CP(=O)(O)O
InChIKey: ZWRYFOGXQYPGGX-VOTSOKGWSA-N
Target: Imidazoleglycerol-phosphate dehydratase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CO23
Assay: Inhibitory concentration against imidazole glycerol phosphate dehydratase (IGPD) from Cryptococcus neoformans
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 336.29, ALogP 0.65, HBA 5, HBD 3, PSA 117.34, QED 0.5
Compound (SMILES): COc1ccc(C2=C(C(=O)O)[C@@H](c3ccc4c(c3)OCO4)Oc3ccc(OC(C)C)cc32)cc1
InChIKey: BATSJXIVNKJCKQ-AREMUKBSSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 460.48, ALogP 5.23, HBA 6, HBD 1, PSA 83.45, QED 0.54
Compound (SMILES): O=C(CCC(=O)c1ccccc1)NC(Cn1cncn1)CP(=O)(O)O
InChIKey: KLRFXYQGSQHIAJ-UHFFFAOYSA-N
Target: Imidazoleglycerol-phosphate dehydratase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CO23
Assay: Inhibitory concentration against imidazole glycerol phosphate dehydratase (IGPD) from Cryptococcus neoformans
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.31, ALogP 0.6, HBA 6, HBD 3, PSA 134.41, QED 0.44
Compound (SMILES): O=C(NC(Cn1cncn1)CP(=O)(O)O)C1CC1
InChIKey: KMVIBADRNXEIQC-UHFFFAOYSA-N
Target: Imidazoleglycerol-phosphate dehydratase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CO23
Assay: Inhibitory concentration against imidazole glycerol phosphate dehydratase (IGPD) from Cryptococcus neoformans
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 274.22, ALogP -0.65, HBA 5, HBD 3, PSA 117.34, QED 0.59
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)O
InChIKey: SYHFABLPDKKGNQ-OOPVGHQCSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease (full-length)
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 802.9, ALogP -0.85, HBA 11, HBD 11, PSA 323.8, QED 0.05
Compound (SMILES): COc1cc(Nc2ncc(-c3ccccc3)o2)ccc1-c1cnco1
InChIKey: JKVQXQHNRLDGAM-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 333.35, ALogP 4.75, HBA 6, HBD 1, PSA 73.32, QED 0.57
Compound (SMILES): COc1cc(NC(=O)/C=C/c2ccco2)ccc1-c1cnco1
InChIKey: FFACEZPKIFYIDM-FNORWQNLSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity of compound was evaluated against the Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 310.31, ALogP 3.6, HBA 5, HBD 1, PSA 77.5, QED 0.73
Compound (SMILES): O=C(CCC(=O)N1CCCC1C(=O)O)NO
InChIKey: RIUWPQJZYUEURU-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 230.22, ALogP -0.65, HBA 4, HBD 3, PSA 106.94, QED 0.44
Compound (SMILES): O=C(COc1ccccc1)NC(Cn1cncn1)CP(=O)(O)O
InChIKey: LWPVRQFHZOSLCV-UHFFFAOYSA-N
Target: Imidazoleglycerol-phosphate dehydratase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CO23
Assay: Inhibitory concentration against imidazole glycerol phosphate dehydratase (IGPD) from Cryptococcus neoformans
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 340.28, ALogP 0.02, HBA 6, HBD 3, PSA 126.57, QED 0.58
Compound (SMILES): COc1cc(N/C(=N/c2ccccc2)NC#N)ccc1-c1cnco1
InChIKey: ONZWYUPOGBYVJM-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: In vitro inhibition of Inosine-5'-monophosphate dehydrogenase 2.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 333.35, ALogP 3.52, HBA 5, HBD 2, PSA 95.47, QED 0.33
Compound (SMILES): O=C1CC2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccccc12
InChIKey: KJPABNWHOUDAIW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of aldose reductase activity in a partially purified bovine lens preparation
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 431.22, ALogP 2.06, HBA 4, HBD 1, PSA 83.55, QED 0.58
Compound (SMILES): O=C1CC2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1cc(F)ccc12
InChIKey: INMJVKHEVWOUKZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of aldose reductase activity in a partially purified bovine lens preparation
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 449.21, ALogP 2.19, HBA 4, HBD 1, PSA 83.55, QED 0.56
Compound (SMILES): COc1cc(Nc2ncc(-c3ccccc3)o2)c(F)cc1-c1cnco1
InChIKey: MAERLDQDTBOARR-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of inosine-5'-monophosphate dehydrogenase 2.
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 351.34, ALogP 4.89, HBA 6, HBD 1, PSA 73.32, QED 0.55
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(C[N+](C)(C)CCCO)cc2)CCO3)cc1.[I-]
InChIKey: FANJFZGLCWKZRI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory effect on Chemokine binding to C-C chemokine receptor type 5 using [125I]RANTES
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 471.62, ALogP 5.43, HBA 3, HBD 2, PSA 58.56, QED 0.43
Compound (SMILES): CCC(CC)[N+](C)(C)Cc1ccc(NC(=O)C2=Cc3cc(-c4ccc(C)cc4)ccc3OCC2)cc1.[I-]
InChIKey: MPGAKRURDHKUAK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory effect on Chemokine binding to C-C chemokine receptor type 5 using [125I]RANTES
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 483.68, ALogP 7.23, HBA 2, HBD 1, PSA 38.33, QED 0.34
Compound (SMILES): COc1cc(Nc2ncc(-c3ccccc3)o2)ccc1-n1cncn1
InChIKey: IAWLYFOCBSNDJE-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of inosine-5'-monophosphate dehydrogenase 2.
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 333.35, ALogP 3.67, HBA 7, HBD 1, PSA 78, QED 0.6
Compound (SMILES): COc1ccc2c(c1)C1CN(Cc3ccccc3)CC1CO2
InChIKey: YEFAFNGWRUUUQI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [125I]iodosulpiride from human dopamine D3 (hD3) receptor transfected into CHO cells.
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 295.38, ALogP 3.3, HBA 3, HBD 0, PSA 21.7, QED 0.87
Compound (SMILES): COc1ccc2occ(CCN(C)C)c2c1
InChIKey: WBPQJTBOQCCTFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity on 5-hydroxytryptamine 1A receptor labeled by [3H]8-OH-DPAT
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 219.28, ALogP 2.55, HBA 3, HBD 0, PSA 25.61, QED 0.79
Compound (SMILES): CCCCC1=C(C(=O)O)[C@@H](c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21
InChIKey: GOMOLLUWOMVWFU-HSZRJFAPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 410.47, ALogP 5.36, HBA 5, HBD 1, PSA 74.22, QED 0.66
Compound (SMILES): CCOC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccccc21
InChIKey: UULVGKXPWGEYSS-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 340.33, ALogP 3.38, HBA 5, HBD 1, PSA 74.22, QED 0.92
Compound (SMILES): CCCCC1=C(C(=O)NS(C)(=O)=O)C(c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21
InChIKey: FKPDHIVFRHLWEY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 487.57, ALogP 4.36, HBA 7, HBD 1, PSA 100.16, QED 0.59
Compound (SMILES): CC(CCCc1ccc(F)cc1)c1cc(O)c2c(c1)OC(C)(C)C1=C2CN(CC(=O)N(C)C)CC1
InChIKey: RCWCXJOHIDVJFW-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro intrinsic binding affinity at platelet activating factor receptor using rabbit platelet membranes
Measurement: Ki = 15770 nM (pChEMBL 4.800000190734863)
Descriptors: MW 480.62, ALogP 5.38, HBA 4, HBD 1, PSA 53.01, QED 0.58
Compound (SMILES): C#CCN1CCC2=C(C1)c1c(O)cc(C(C)CCCc3ccc(F)cc3)cc1OC2(C)C
InChIKey: UIDOJGIFVOOMLY-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro intrinsic binding affinity at platelet activating factor receptor using rabbit platelet membranes
Measurement: Ki = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 433.57, ALogP 5.92, HBA 3, HBD 1, PSA 32.7, QED 0.57
Compound (SMILES): CCOC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21
InChIKey: JUKZVYAZPQISFD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 398.41, ALogP 4.17, HBA 6, HBD 1, PSA 83.45, QED 0.78
Compound (SMILES): CC(CCCc1ccc(F)cc1)c1cc(O)c2c(c1)OC(C)(C)C1=C2CN(C(=O)CO)CC1
InChIKey: QHGLZPAOZKDOBX-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro intrinsic binding affinity at platelet activating factor receptor using rabbit platelet membranes
Measurement: Ki = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 453.55, ALogP 4.81, HBA 4, HBD 2, PSA 70, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MURCDOXDAHPNRQ-ZJKZPDEISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 672.87, ALogP 4.48, HBA 6, HBD 5, PSA 159.85, QED 0.14
Compound (SMILES): COC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21
InChIKey: FWZUEGTXKCZRSX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 384.38, ALogP 3.78, HBA 6, HBD 1, PSA 83.45, QED 0.84
Compound (SMILES): CC(C)Oc1ccc2c(c1)C=C(C(=O)O)C(c1ccc3c(c1)OCO3)O2
InChIKey: GRIGMBRNAIDEAD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 354.36, ALogP 3.8, HBA 5, HBD 1, PSA 74.22, QED 0.9
Compound (SMILES): COc1cccc(C2=C(C(=O)O)C(c3ccc4c(c3)OCO4)Oc3ccccc32)c1
InChIKey: IUEWUCCUXFCCCP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 402.4, ALogP 4.44, HBA 5, HBD 1, PSA 74.22, QED 0.7
Compound (SMILES): COc1ccccc1C1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccccc21
InChIKey: KKVYLLUXDOXQJX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 402.4, ALogP 4.44, HBA 5, HBD 1, PSA 74.22, QED 0.7
Compound (SMILES): O=C(O)C1=C(c2ccccc2)c2ccccc2OC1c1ccc2c(c1)OCO2
InChIKey: UCOQIZHGNIKEJW-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 372.38, ALogP 4.44, HBA 4, HBD 1, PSA 64.99, QED 0.74
Compound (SMILES): Clc1cc(Nc2ncc(-c3ccccc3)o2)ccc1-c1cnco1
InChIKey: ZHNNIOXUWJANIN-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of inosine-5'-monophosphate dehydrogenase 2.
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 337.77, ALogP 5.39, HBA 5, HBD 1, PSA 64.09, QED 0.54
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](CS)C(=O)O
InChIKey: ZZXPMGNPISOZPV-IFWKXTFSSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease (full-length)
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 897.06, ALogP 2.12, HBA 10, HBD 10, PSA 286.5, QED 0.06
Compound (SMILES): CCCCOc1ccc2c(c1)C(c1ccc3c(c1)OCO3)=C(C(=O)O)C(c1ccccc1OC)O2
InChIKey: XETRVUQLKYUODP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 474.51, ALogP 5.62, HBA 6, HBD 1, PSA 83.45, QED 0.42
Compound (SMILES): CC(C)Oc1ccc2c(c1)C(c1ccccc1)=C(C(=O)O)C(c1ccc3c(c1)OCO3)O2
InChIKey: RHLFGQPJHHGTED-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 430.46, ALogP 5.22, HBA 5, HBD 1, PSA 74.22, QED 0.6
Compound (SMILES): COc1cc(Nc2ncc(-c3ccccc3)o2)ccc1-c1ncco1
InChIKey: QEYCGMAGWRWTJZ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of inosine-5'-monophosphate dehydrogenase 2.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 333.35, ALogP 4.75, HBA 6, HBD 1, PSA 73.32, QED 0.57
Compound (SMILES): COc1cc2nc(-c3ccccc3)cc(O)c2cc1-c1cocn1
InChIKey: BLGPRCPRJVHVMA-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of inosine-5'-monophosphate dehydrogenase 2.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 318.33, ALogP 4.27, HBA 5, HBD 1, PSA 68.38, QED 0.61
Compound (SMILES): OCCCCCNc1nc(O)c2[nH]cnc2n1
InChIKey: BAOIEYLBLQZUQM-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 1
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 237.26, ALogP 0.63, HBA 6, HBD 4, PSA 106.95, QED 0.55
Compound (SMILES): C[C@@H](CC(=O)O)CC(=O)N1CCC2(CC1)CCN(c1ccc(C(=N)N)cc1)C2=O
InChIKey: UKLBLFWTHWVCSP-CQSZACIVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet (h-PRP) aggregation induced by 20 uM ADP with PPACK
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 400.48, ALogP 1.82, HBA 4, HBD 3, PSA 127.79, QED 0.5
Compound (SMILES): O=C1CC2(C(=O)N1)C(=O)N(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccccc12
InChIKey: JLXHZLBMPZZJRK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of aldose reductase activity in a partially purified bovine lens preparation
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 402.33, ALogP 2.17, HBA 4, HBD 1, PSA 83.55, QED 0.62
Compound (SMILES): O=C1CC2(C(=O)N1)C(=O)N(Cc1ccc(Cl)c(Cl)c1)C(=O)c1ccccc12
InChIKey: BXJUAUVIZYGOFZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of aldose reductase activity in a partially purified bovine lens preparation
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 403.22, ALogP 2.46, HBA 4, HBD 1, PSA 83.55, QED 0.62
Compound (SMILES): O=C(NC(Cn1cncn1)CP(=O)(O)O)c1ccccc1
InChIKey: GOEZJXHWQUQGEI-UHFFFAOYSA-N
Target: Imidazoleglycerol-phosphate dehydratase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CO23
Assay: Inhibitory concentration against imidazole glycerol phosphate dehydratase (IGPD) from Cryptococcus neoformans
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 310.25, ALogP 0.25, HBA 5, HBD 3, PSA 117.34, QED 0.66
Compound (SMILES): COc1ccccc1C1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21
InChIKey: KSYWIJXPPICDIM-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 460.48, ALogP 5.23, HBA 6, HBD 1, PSA 83.45, QED 0.54
Compound (SMILES): CC(C)Oc1ccc2c(c1)C(Cl)=C(C(=O)O)C(c1ccc3c(c1)OCO3)O2
InChIKey: FSPZCXDXOYLYCH-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 388.8, ALogP 4.37, HBA 5, HBD 1, PSA 74.22, QED 0.84
Compound (SMILES): CNC(=O)CN1CCC2C(C1)c1c(O)cc(C(C)CCCc3ccc(F)cc3)cc1OC2(C)C
InChIKey: YURQMMUFTHDOOJ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro intrinsic binding affinity at platelet activating factor receptor using rabbit platelet membranes
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 468.61, ALogP 4.98, HBA 4, HBD 2, PSA 61.8, QED 0.6
Compound (SMILES): CCCCC1=C(c2nnn[nH]2)C(c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21
InChIKey: YIOPPRAUOBSFPG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 434.5, ALogP 4.95, HBA 7, HBD 1, PSA 91.38, QED 0.56
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1
InChIKey: QJERBBQXOMUURJ-INIZCTEOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type A receptor in guinea pig pancreatic membranes.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.78, ALogP 3.25, HBA 2, HBD 3, PSA 82.19, QED 0.67
Compound (SMILES): c1ccc(CN2CC3COc4ccccc4C3C2)cc1
InChIKey: JZKQROSAHVWKPB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [125I]iodosulpiride from human dopamine D3 (hD3) receptor transfected into CHO cells.
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 265.36, ALogP 3.29, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): Clc1ccc2c(c1)C1CN(Cc3ccccc3)CC1CO2
InChIKey: BVNLTQWFLUIWRX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [125I]iodosulpiride from human dopamine D3 (hD3) receptor transfected into CHO cells.
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 299.8, ALogP 3.95, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): COc1ccc2c(c1)OCC1CN(Cc3ccccc3)CC21
InChIKey: PWFWFOUAVPITTG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [125I]iodosulpiride from human dopamine D3 (hD3) receptor transfected into CHO cells.
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 295.38, ALogP 3.3, HBA 3, HBD 0, PSA 21.7, QED 0.87
Compound (SMILES): N#Cc1ccc2c(c1)[C@H]1CN(Cc3ccccc3)C[C@@H]1CO2
InChIKey: JLHYDFVXCXCPKN-AEFFLSMTSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [125I]iodosulpiride from human dopamine D3 (hD3) receptor transfected into CHO cells.
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 290.37, ALogP 3.17, HBA 3, HBD 0, PSA 36.26, QED 0.85
Compound (SMILES): O=C1CC2(C(=O)N1)C(=O)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc12
InChIKey: NXUWEJFLRFLSFK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of aldose reductase activity in a partially purified bovine lens preparation
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 368.78, ALogP 1.81, HBA 4, HBD 1, PSA 83.55, QED 0.65
Compound (SMILES): CCCCOc1ccc2c(c1)C(c1ccc3c(c1)OCO3)=C(C(=O)O)C(c1ccc(OC3CCCC3)cc1)O2
InChIKey: YYYQJJOAIXBKSQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 528.6, ALogP 6.94, HBA 6, HBD 1, PSA 83.45, QED 0.3
Compound (SMILES): O=C1CC2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1)C(=O)c1ccccc12
InChIKey: VNKRIHAZPVBBOQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of aldose reductase activity in a partially purified bovine lens preparation
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 413.23, ALogP 1.92, HBA 4, HBD 1, PSA 83.55, QED 0.6
Compound (SMILES): NC(Cn1cncn1)CP(=O)(O)O
InChIKey: QFMWSEDHEORMAH-UHFFFAOYSA-N
Target: Imidazoleglycerol-phosphate dehydratase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CO23
Assay: Binding affinity imidazole glycerol phosphate dehydratase (IGPD) obtained from Cryptococcus neoformans
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 206.14, ALogP -1.22, HBA 5, HBD 3, PSA 114.26, QED 0.53
Compound (SMILES): O=C(NC(Cn1cncn1)CP(=O)(O)O)c1ccco1
InChIKey: AWOMVQOYULHAOA-UHFFFAOYSA-N
Target: Imidazoleglycerol-phosphate dehydratase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CO23
Assay: Inhibitory concentration against imidazole glycerol phosphate dehydratase (IGPD) from Cryptococcus neoformans
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 300.21, ALogP -0.15, HBA 6, HBD 3, PSA 130.48, QED 0.63
Compound (SMILES): CCCCOc1ccc2c(c1)C(c1ccc3c(c1)OCO3)=C(C(=O)O)C(c1ccc(OC)cc1)O2
InChIKey: RYEDGFHAPFVCCP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 474.51, ALogP 5.62, HBA 6, HBD 1, PSA 83.45, QED 0.42
Compound (SMILES): CCOc1cc(Nc2ncc(-c3ccccc3)o2)ccc1-c1cnco1
InChIKey: GSHOVVNHCBFGHB-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of inosine-5'-monophosphate dehydrogenase 2.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.37, ALogP 5.14, HBA 6, HBD 1, PSA 73.32, QED 0.52
Compound (SMILES): CC(C)[C@H](NC(=O)C1(CS)CCc2ccccc2C1)C(=O)OCc1ccccc1
InChIKey: LWOYHHPBXORNSE-XEGCMXMBSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of neutral endopeptidase (NEP).
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 411.57, ALogP 3.98, HBA 4, HBD 2, PSA 55.4, QED 0.54
Compound (SMILES): COC(=O)CCNC(=O)C1(CS)CCc2ccccc2C1
InChIKey: GRKIASCSNPRXRF-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of neutral endopeptidase (NEP).
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 307.42, ALogP 1.77, HBA 4, HBD 2, PSA 55.4, QED 0.64
Compound (SMILES): NCC[C@H](CC(=O)O)c1ccc(Cl)cc1
InChIKey: QXAGSDSDBMVSQR-SECBINFHSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Displacement of [3H]GABA from Gamma-aminobutyric acid type B receptor
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 227.69, ALogP 2.25, HBA 2, HBD 2, PSA 63.32, QED 0.81
Compound (SMILES): COc1ccc(C2=C(C(N)=O)C(c3ccc4c(c3)OCO4)Oc3ccc(OC(C)C)cc32)cc1
InChIKey: VTWIDXWGZLFOJM-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 459.5, ALogP 4.63, HBA 6, HBD 1, PSA 89.24, QED 0.58
Compound (SMILES): CC(C)Oc1ccc2c(c1)C(c1ccc(F)cc1)=C(C(=O)O)C(c1ccc3c(c1)OCO3)O2
InChIKey: RTGYNTLMGYMEDM-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 448.45, ALogP 5.36, HBA 5, HBD 1, PSA 74.22, QED 0.57
Compound (SMILES): CNC(=O)CN1CCC2=C(C1)c1c(O)cc(C(C)CCCc3ccc(F)cc3)cc1OC2(C)C
InChIKey: KTSDDLBDDUMCFW-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro intrinsic binding affinity at platelet activating factor receptor using rabbit platelet membranes
Measurement: Ki = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 466.6, ALogP 5.03, HBA 4, HBD 2, PSA 61.8, QED 0.6
Compound (SMILES): O=C1CCc2cc(-c3cccnc3)ccc2N1
InChIKey: MPGBYGNPFRLHAO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]-androstendione as a substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 224.26, ALogP 2.63, HBA 2, HBD 1, PSA 41.99, QED 0.81
Compound (SMILES): O=C(/C=C/c1c(-c2ccccc2)nn2ccccc12)N1CCCC[C@H]1CCO
InChIKey: OPLOPFHUHFGKMJ-HYSAVQALSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CHA binding against Adenosine A1 receptors of rat cortical membranes
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 375.47, ALogP 3.78, HBA 4, HBD 1, PSA 57.84, QED 0.69
Compound (SMILES): O=C(NC(Cn1cncn1)CP(=O)(O)O)c1ccccc1O
InChIKey: CBRCNMSGVPOPFY-UHFFFAOYSA-N
Target: Imidazoleglycerol-phosphate dehydratase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CO23
Assay: Inhibitory concentration against imidazole glycerol phosphate dehydratase (IGPD) from Cryptococcus neoformans
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.25, ALogP -0.04, HBA 6, HBD 4, PSA 137.57, QED 0.55
Compound (SMILES): COCC(=O)NC(Cn1cncn1)CP(=O)(O)O
InChIKey: HRLIVQYALAPHGA-UHFFFAOYSA-N
Target: Imidazoleglycerol-phosphate dehydratase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CO23
Assay: Inhibitory concentration against imidazole glycerol phosphate dehydratase (IGPD) from Cryptococcus neoformans
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 278.2, ALogP -1.41, HBA 6, HBD 3, PSA 126.57, QED 0.52
Compound (SMILES): N=C(N)c1ccc(N2CCC3(CCN(C(=O)CCCC(=O)O)CC3)C2=O)cc1
InChIKey: LGMJTDJBKYJNMX-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet (h-PRP) aggregation induced by 20 uM ADP with PPACK
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 386.45, ALogP 1.57, HBA 4, HBD 3, PSA 127.79, QED 0.5
Compound (SMILES): CCCCOc1ccc(C2Oc3ccc(OCCCC)cc3C(c3ccc4c(c3)OCO4)=C2C(=O)O)cc1
InChIKey: XFVWMBBWQKJMOS-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 516.59, ALogP 6.79, HBA 6, HBD 1, PSA 83.45, QED 0.28
Compound (SMILES): CC(CCCc1ccc(F)cc1)c1cc(O)c2c(c1)OC(C)(C)C1=C2CNCC1
InChIKey: YNFWSTXBMUTEJF-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro intrinsic binding affinity at platelet activating factor receptor using rabbit platelet membranes
Measurement: Ki = 11750 nM (pChEMBL 4.929999828338623)
Descriptors: MW 395.52, ALogP 5.58, HBA 3, HBD 2, PSA 41.49, QED 0.69
Compound (SMILES): CCCCCOC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccccc21
InChIKey: ARAWMFVXKCGSKN-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 382.41, ALogP 4.55, HBA 5, HBD 1, PSA 74.22, QED 0.71