lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)Oc1ccc2oc(Cc3ccccc3)cc(=O)c2c1
InChIKey: RHDYOOCVLYRNTR-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against purified human steroid sulfatase (STS)
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 331.35, ALogP 1.97, HBA 5, HBD 1, PSA 99.6, QED 0.79
Compound (SMILES): COc1cccc(-c2cc(OCCCCC(C)(C)C(=O)O)nc3ccccc23)c1
InChIKey: MMNQOHFBTATYNR-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the guinea pig spleen membranes
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 393.48, ALogP 5.57, HBA 4, HBD 1, PSA 68.65, QED 0.48
Compound (SMILES): NS(=O)(=O)Oc1ccc2c(c1)C(O)CC(C1CCCCC1)O2
InChIKey: IKIRYZIIGCYLSJ-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against purified human steroid sulfatase (STS)
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 327.4, ALogP 2.03, HBA 5, HBD 2, PSA 98.85, QED 0.88
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: PTHCNAFMSNFAAH-OPTOMFAQSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 624.74, ALogP 1.22, HBA 6, HBD 6, PSA 189.8, QED 0.25
Compound (SMILES): CCCN(c1ncc(C(F)(F)F)cn1)C1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: OGKWLTVICQOPPH-MLKSZZLFSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement inhibition of 125-I labeled MIP-alpha from CCR5 receptor expressed on CHO cell membranes
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 591.69, ALogP 5.67, HBA 6, HBD 1, PSA 72.8, QED 0.34
Compound (SMILES): Brc1cccc(Nc2ncnc3ccc(N/N=N/Cc4ccccc4)cc23)c1
InChIKey: IEJGXNCMVRIUTE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of Epidermal growth factor receptor tyrosine kinase isolated from A431 (human carcinoma).
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 433.31, ALogP 6.12, HBA 5, HBD 2, PSA 74.56, QED 0.28
Compound (SMILES): CCCN(c1ncc(F)cn1)C1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: LXLHCGLWCKKLPP-MLKSZZLFSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement inhibition of 125-I labeled MIP-alpha from CCR5 receptor expressed on CHO cell membranes
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 541.69, ALogP 4.79, HBA 6, HBD 1, PSA 72.8, QED 0.44
Compound (SMILES): CN(C)/N=N/c1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: BJHHCOYBAMQCLB-QURGRASLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of Epidermal growth factor receptor tyrosine kinase isolated from A431 (human carcinoma).
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 371.24, ALogP 4.7, HBA 5, HBD 1, PSA 65.77, QED 0.53
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: HIPWCJVUSJIKPZ-BOJCFLQHSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 660.77, ALogP 1.57, HBA 6, HBD 7, PSA 198.59, QED 0.18
Compound (SMILES): CSCC[C@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: QGTRXDWKZQBLSI-XRKIENNPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 644.8, ALogP 1.08, HBA 7, HBD 7, PSA 198.59, QED 0.2
Compound (SMILES): CCc1nc(N2CCCCC2)c2[nH]c(-c3ccccc3)cc2n1
InChIKey: KXVJZDQXLJSKOJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 306.41, ALogP 4.18, HBA 3, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): C=CCN(c1ccccc1)C1CCN(C[C@H]2CN(C(=O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: KDSAKVKHBZUHMM-QCENPCRXSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement inhibition of 125-I labeled MIP-alpha from CCR5 receptor expressed on CHO cell membranes
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 485.72, ALogP 5.97, HBA 3, HBD 0, PSA 26.79, QED 0.43
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)/C=C/c2ccccc2)C(=O)O)cc1
InChIKey: XFHNWIVSXFQCSF-DTKKNGCVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 486.63, ALogP 4.09, HBA 4, HBD 2, PSA 103.78, QED 0.33
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(NCc2cccnc2)cc1-c1ccccc1)C(=O)O
InChIKey: YYOOENQDIGKYBJ-QFIPXVFZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of farnesyltransferase from bovine brain
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 435.55, ALogP 4.3, HBA 5, HBD 3, PSA 91.32, QED 0.44
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(NC(=O)c2ccncc2)cc1-c1ccccc1)C(=O)O
InChIKey: IVDLTLWVYPLELJ-NRFANRHFSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of farnesyltransferase from bovine brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 449.53, ALogP 3.94, HBA 5, HBD 3, PSA 108.39, QED 0.46
Compound (SMILES): CN1C(=O)C(NC(=O)NCc2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIKey: CQCWKQHLKZQPME-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 398.47, ALogP 3.33, HBA 3, HBD 2, PSA 73.8, QED 0.71
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: LOEYITZGURHILP-LUFPAJECSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Competition with 20 pM [125I]BH-CCK-8S for Cholecystokinin type B receptor binding sites in mouse cortical homogenates
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 751.88, ALogP 6.61, HBA 5, HBD 5, PSA 161.9, QED 0.12
Compound (SMILES): CCC[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: ODSZEIMBXHXVCJ-JAWPICGBSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 596.69, ALogP 0.59, HBA 6, HBD 6, PSA 189.8, QED 0.27
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC1=O
InChIKey: JPQUDWQIQIMVCL-QHUARDIDSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 586.6, ALogP -1.23, HBA 7, HBD 8, PSA 235.89, QED 0.19
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(=O)O)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](C(C)C)C(=O)N1C
InChIKey: DAFCCKSWJXSKCS-VHXXSLDJSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 624.74, ALogP 1.17, HBA 6, HBD 5, PSA 181.01, QED 0.31
Compound (SMILES): Cc1nc2c(OCc3ccccc3)cccn2c1CO
InChIKey: SSNYHSYWZXMKQW-UHFFFAOYSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P18434
Assay: Inhibition of purified H+/K+ ATPase at pH 7.4 as released inorganic phosphate from ATP using hog stomach gastric membrane vesicles
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 268.32, ALogP 2.71, HBA 4, HBD 1, PSA 46.76, QED 0.79
Compound (SMILES): Cc1nc2c(/C=C/Cc3ccccc3)cccn2c1CC#N
InChIKey: UAVXOYOVPGTUTA-BJMVGYQFSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P18434
Assay: Inhibition of purified H+/K+ ATPase at pH 7.4 as released inorganic phosphate from ATP using hog stomach gastric membrane vesicles
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 287.37, ALogP 3.96, HBA 3, HBD 0, PSA 41.09, QED 0.73
Compound (SMILES): CCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(C)C)NC1=O
InChIKey: ZDJRFWARBWTXTG-VMAPGKTHSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 610.71, ALogP 0.98, HBA 6, HBD 6, PSA 189.8, QED 0.26
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@H]4C(C2)NCC[C@]314
InChIKey: JXRNSGYOXHMHBN-SCDTUJDPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: The compound was evaluated for binding affinity against opioid receptor mu in guinea pig brain membranes using [3H]- DAMGO as ligand
Measurement: Ki = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 344.41, ALogP 3.34, HBA 3, HBD 3, PSA 57.28, QED 0.59
Compound (SMILES): CN1CCc2cc(O)ccc2[C@H]1c1ccccc1
InChIKey: SEOCRZIFZOBRNU-MRXNPFEDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards dopamine receptor D1 using [3H]SCH-23390 was determined in rat striatal membranes
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 239.32, ALogP 2.97, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CC(C)(CCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1)C(=O)O
InChIKey: KPQMGPINRWJVQJ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the guinea pig spleen membranes.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 389.5, ALogP 6.08, HBA 3, HBD 1, PSA 59.42, QED 0.45
Compound (SMILES): CCCCCC12CCC(c3cc(=O)c4cc(OS(N)(=O)=O)ccc4o3)(CC1)CC2
InChIKey: MFLSJNGKHBHZDJ-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against purified human steroid sulfatase (STS)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 419.54, ALogP 4.55, HBA 5, HBD 1, PSA 99.6, QED 0.66
Compound (SMILES): Cc1cccc(Nc2ncnc3ccc(/N=N/N(C)C)cc23)c1
InChIKey: NYKGOHUYIUUWNU-QURGRASLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of Epidermal growth factor receptor tyrosine kinase isolated from A431 (human carcinoma).
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 306.37, ALogP 4.24, HBA 5, HBD 1, PSA 65.77, QED 0.58
Compound (SMILES): C/N=N/Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIKey: BQYLYGKCCJLIKQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of Epidermal growth factor receptor tyrosine kinase isolated from A431 (human carcinoma).
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 312.76, ALogP 4.44, HBA 5, HBD 2, PSA 74.56, QED 0.55
Compound (SMILES): CC(C)NC(=O)[C@H]1CCC2C3CNC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: RKHXSEWVQGJCRM-BEPCBESUSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human 5-alpha reductase-1 at a concentration of 5 microL after pre-incubation for 10 minutes
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 358.53, ALogP 3.43, HBA 3, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): NS(=O)(=O)Oc1ccc2oc(C3CCCCC3)cc(=O)c2c1
InChIKey: OYMIFXAOXACNLG-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against purified human steroid sulfatase (STS)
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 323.37, ALogP 2.42, HBA 5, HBD 1, PSA 99.6, QED 0.93
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: GBGNTWNIJJNICS-QPWVLVGYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 584.67, ALogP 0.34, HBA 6, HBD 7, PSA 198.59, QED 0.24
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: SLNTXQUTUAZCOJ-XBJMDHIQSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 570.65, ALogP -0.04, HBA 6, HBD 7, PSA 198.59, QED 0.24
Compound (SMILES): C=CCN(CC=C)c1nc(C)nc(Nc2c(C)cccc2C)n1
InChIKey: NYLXDHXZLGERTA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]CRF binding to human corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 309.42, ALogP 3.72, HBA 5, HBD 1, PSA 53.94, QED 0.79
Compound (SMILES): CC(CNS(=O)(=O)C(C)C)c1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: RUSRIBZOLVRTBV-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Tested for potentiation towards human iGluR4 receptor expressed in HEK293 cells
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 361.46, ALogP 3.48, HBA 3, HBD 2, PSA 83.47, QED 0.79
Compound (SMILES): N=C(N)c1ccc2c(C(=O)NCCC(=O)NC(CC(=O)O)c3ccccc3)[nH]nc2c1
InChIKey: ROANEGYEVWCHLX-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 422.45, ALogP 1.3, HBA 5, HBD 6, PSA 174.05, QED 0.22
Compound (SMILES): NS(=O)(=O)Oc1ccc2sc(C34CC5CC(CC(C5)C3)C4)cc(=O)c2c1
InChIKey: MMOYUOZEYZMXCN-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against human steroid sulfatase
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 391.51, ALogP 3.31, HBA 5, HBD 1, PSA 86.46, QED 0.87
Compound (SMILES): O=C(O)C(c1ccc(O)c(O)c1)C(C(=O)O)c1ccc(O)c(O)c1
InChIKey: UMAASMUXEBOCLH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 334.28, ALogP 1.55, HBA 6, HBD 6, PSA 155.52, QED 0.45
Compound (SMILES): NS(=O)(=O)Oc1ccc2oc(C3CCCCCCCCCCC3)cc(=O)c2c1
InChIKey: AAGRTSQWFMWIDF-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against purified human steroid sulfatase (STS)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 407.53, ALogP 4.76, HBA 5, HBD 1, PSA 99.6, QED 0.79
Compound (SMILES): O=C(O)CCCCCOc1cc(-c2ccccc2)c2ccccc2n1
InChIKey: VHYFLZMNFAKJSF-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the guinea pig spleen membranes
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 335.4, ALogP 4.93, HBA 3, HBD 1, PSA 59.42, QED 0.59
Compound (SMILES): N=C(N)c1ccc2[nH]c(C(=O)Nc3cccc(C(=O)NC(CC(=O)O)c4ccccc4)c3)cc2c1
InChIKey: RVWSCZNGPOUASU-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 469.5, ALogP 3.65, HBA 4, HBD 6, PSA 161.16, QED 0.17
Compound (SMILES): NS(=O)(=O)Oc1ccc2oc(C3CCCC3)cc(=O)c2c1
InChIKey: DVMVMLCPGDCDNE-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against purified human steroid sulfatase (STS)
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 309.34, ALogP 2.03, HBA 5, HBD 1, PSA 99.6, QED 0.93
Compound (SMILES): CC1(C)C(c2cc(=O)c3cc(OS(N)(=O)=O)ccc3o2)C1(C)C
InChIKey: ARWUWUOHUNNEIL-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against purified human steroid sulfatase (STS)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 337.4, ALogP 2.52, HBA 5, HBD 1, PSA 99.6, QED 0.93
Compound (SMILES): CC(C)(C)c1cc(=O)c2cc(OS(N)(=O)=O)ccc2o1
InChIKey: PGFMBHKYSULPEO-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against purified human steroid sulfatase (STS)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 297.33, ALogP 1.67, HBA 5, HBD 1, PSA 99.6, QED 0.91
Compound (SMILES): COC(=O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCN2C1=O
InChIKey: RLABUMREMUQKGL-VJIOPBFVSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 624.74, ALogP 0.92, HBA 7, HBD 5, PSA 178.8, QED 0.28
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: NFYJYRSYGSKRRZ-XRKIENNPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 669.78, ALogP -0.62, HBA 7, HBD 9, PSA 262.99, QED 0.08
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](C2CCCC2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: BVAWPBTZOQZBSS-YTZVEHKTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 636.75, ALogP 1.37, HBA 6, HBD 6, PSA 189.8, QED 0.26
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: XXHYBKMVQKMSJP-IUSCBXDMSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 624.74, ALogP 1.22, HBA 6, HBD 6, PSA 189.8, QED 0.28
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](C(C)(C)S)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: RAIBILXANORPJB-LEKAPFLCSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 642.78, ALogP 0.88, HBA 7, HBD 7, PSA 189.8, QED 0.22
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)c2ccccc2NC=O)NC1=O
InChIKey: VNPUGMCUCPNZEM-AALNHBIMSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 642.71, ALogP -0.05, HBA 8, HBD 6, PSA 220.18, QED 0.15
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: CZUTYPMDQXVFIN-WGNYYXNJSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 587.67, ALogP 0.06, HBA 7, HBD 6, PSA 194.24, QED 0.26
Compound (SMILES): C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: FMINZTNMQYSSFY-ZIYJXIKSSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human 5-alpha reductase-1 at a concentration of 5 microL after pre-incubation for 10 minutes
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 450.67, ALogP 4.99, HBA 3, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIKey: XJGWADQSTGWSKW-GWCRSQLKSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human 5-alpha reductase-1 at a concentration of 5 microL after pre-incubation for 10 minutes
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 496.7, ALogP 6.13, HBA 3, HBD 1, PSA 49.41, QED 0.54
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C1=O
InChIKey: HGWPPPNZQIZVHJ-BASHZQIHSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 568.63, ALogP -0.2, HBA 6, HBD 6, PSA 189.8, QED 0.29
Compound (SMILES): N=C(N)c1ccc2c(C(=O)NCCC(=O)NC(CC(=O)O)c3ccccc3)c[nH]c2c1
InChIKey: DXRDFXOBIOSFHT-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 421.46, ALogP 1.9, HBA 4, HBD 6, PSA 161.16, QED 0.23
Compound (SMILES): CN(C)CCCN1C(=O)CSC1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: ZUQGTPHKMLMERI-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: In vitro inhibition of K+ induced contractions of the isolated rat aorta.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 392.61, ALogP 4.51, HBA 4, HBD 1, PSA 43.78, QED 0.8
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(C)C
InChIKey: CIABKNUIMXQZSP-MZBJOSPHSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Affinity for SH2 domain of src in Sf9 insect cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 612.7, ALogP 3.06, HBA 6, HBD 5, PSA 174.37, QED 0.12
Compound (SMILES): CC(C)(C)c1cc(=O)c2cc(OS(N)(=O)=O)ccc2s1
InChIKey: YDQXXKOBMIZHBT-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against purified human steroid sulfatase (STS)
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 313.4, ALogP 2.14, HBA 5, HBD 1, PSA 86.46, QED 0.92
Compound (SMILES): CCCCS(=O)(=O)N[C@@H](CNC(=O)CCNC(=O)c1cc2cc(C(=N)N)ccc2o1)C(=O)O
InChIKey: KCZDQEZSAWQHPZ-AWEZNQCLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 481.53, ALogP 0.13, HBA 7, HBD 6, PSA 204.68, QED 0.17
Compound (SMILES): NS(=O)(=O)Oc1ccc2sc(-c3ccccc3)cc(=O)c2c1
InChIKey: WWAAHOKRAQBFLU-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against purified human steroid sulfatase (STS)
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 333.39, ALogP 2.51, HBA 5, HBD 1, PSA 86.46, QED 0.8
Compound (SMILES): NS(=O)(=O)Oc1ccc2c(=O)cc(C3CCCCC3)oc2c1
InChIKey: VLZYILVIAVRNHE-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against purified human steroid sulfatase (STS)
Measurement: IC50 = 6330 nM (pChEMBL 5.199999809265137)
Descriptors: MW 323.37, ALogP 2.42, HBA 5, HBD 1, PSA 99.6, QED 0.93
Compound (SMILES): CCCc1cc(=O)c2ccc(OS(N)(=O)=O)cc2o1
InChIKey: UXFNVPHYVDONRC-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against purified human steroid sulfatase (STS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.31, ALogP 1.33, HBA 5, HBD 1, PSA 99.6, QED 0.91
Compound (SMILES): NS(=O)(=O)Oc1ccc2c(=O)c(C3CCCCC3)coc2c1
InChIKey: GCOKFGTXAKNBIC-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against purified human steroid sulfatase (STS)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 323.37, ALogP 2.42, HBA 5, HBD 1, PSA 99.6, QED 0.93
Compound (SMILES): NS(=O)(=O)Oc1ccc2oc(C3C4CC5CC(C4)CC3C5)cc(=O)c2c1
InChIKey: IGDMTJIKWJHZGH-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against purified human steroid sulfatase (STS)
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 375.45, ALogP 2.92, HBA 5, HBD 1, PSA 99.6, QED 0.89
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cc2c(-c3ccccc3)ccc(NCCc3ccccc3)c2O)cc1
InChIKey: BMKZZNQBNUXUQB-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity against coagulation factor VII was determined
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 478.6, ALogP 4.86, HBA 4, HBD 5, PSA 111.23, QED 0.13
Compound (SMILES): N=C(N)c1ccc2oc(C(=O)NCCC(=O)NC(CC(=O)O)c3cc(F)cc(F)c3)cc2c1
InChIKey: DEGSDJIFZLDNIE-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 458.42, ALogP 2.45, HBA 5, HBD 5, PSA 158.51, QED 0.24
Compound (SMILES): CC(C)N(C(=O)[C@H]1CCC2C3CNC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C)C(C)C
InChIKey: AXPJMLFGPWGBER-KFFMOSLCSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human 5-alpha reductase-1 at a concentration of 5 microL after pre-incubation for 10 minutes
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 400.61, ALogP 4.55, HBA 3, HBD 1, PSA 49.41, QED 0.76
Compound (SMILES): CCCCCc1cc2[nH]c(C)nc(N3CCCCC3)c-2n1
InChIKey: HXRRSJPTFYWEHM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 286.42, ALogP 3.94, HBA 3, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): CCCCc1cc2[nH]c(C)nc(N3CCCCC3)c-2n1
InChIKey: YOLNCECJYLTKRX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 272.4, ALogP 3.55, HBA 3, HBD 1, PSA 44.81, QED 0.93
Compound (SMILES): CCCc1cc2[nH]c(C)nc(N3CCCCC3)c-2n1
InChIKey: ZZBWTDCMWPLNNB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 258.37, ALogP 3.16, HBA 3, HBD 1, PSA 44.81, QED 0.92
Compound (SMILES): Cc1nc(N2CCCCCC2)c2[nH]c(-c3ccccc3)cc2n1
InChIKey: PUQMAEZRLDIKEF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 306.41, ALogP 4.31, HBA 3, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): Cc1nc(N2CCCCC2)c2[nH]c(-c3cc4ccccc4s3)cc2n1
InChIKey: NVKKJHXNQMXJRD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 348.48, ALogP 5.14, HBA 4, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): CC(CNS(=O)(=O)c1ccccc1)c1ccc(-c2ccccc2F)cc1
InChIKey: QBOPEOAWRHGLFY-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Tested for potentiation towards human iGluR4 receptor expressed in HEK293 cells
Measurement: EC50 = 62500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 369.46, ALogP 4.57, HBA 2, HBD 1, PSA 46.17, QED 0.69
Compound (SMILES): Cc1nc(N2CCCCC2)c2nc(CCc3ccccc3)cc-2[nH]1
InChIKey: UDRVFFDMDGPXHM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 320.44, ALogP 3.99, HBA 3, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): O=C(NCC1CCNCC1)c1cc(NS(=O)(=O)Cc2ccccc2)ccc1Sc1ccccc1
InChIKey: SADVXXIUDIEKNM-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity against coagulation factor VII was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 495.67, ALogP 4.51, HBA 5, HBD 3, PSA 87.3, QED 0.41
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: KGRURTSHEJVJDZ-HNTODFAGSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 628.68, ALogP -0.2, HBA 7, HBD 8, PSA 235.89, QED 0.18
Compound (SMILES): C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)NCc1ccccc1
InChIKey: WYDJZBVFPQAYBU-AIUGTSNISA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human 5-alpha reductase-1 at a concentration of 5 microL after pre-incubation for 10 minutes
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 406.57, ALogP 4.22, HBA 3, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): CN(c1nc2ccccc2s1)C1CCN(CCCN2C(=O)CSC2c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1
InChIKey: JQMDACVTWFQSGE-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: In vitro inhibition of K+ induced contractions of the isolated rat aorta.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 594.89, ALogP 7.16, HBA 7, HBD 1, PSA 59.91, QED 0.31
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)NCCC(=O)NC(CC(=O)O)c3ccccc3)[nH]c2c1
InChIKey: SKZORLLSDSRGPB-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 421.46, ALogP 1.9, HBA 4, HBD 6, PSA 161.16, QED 0.23
Compound (SMILES): CC(C)CC(C/C=C1\CC(CO)(COC(=O)C(C)(C)C)N(O)C1=O)CC(C)C
InChIKey: JOIAHOOKAXZFRR-GIJQJNRQSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]-PDBU ligand from recombinant protein kinase C (baculovirus)
Measurement: Ki = 10430 nM (pChEMBL 4.980000019073486)
Descriptors: MW 397.56, ALogP 3.95, HBA 5, HBD 2, PSA 87.07, QED 0.35
Compound (SMILES): CC(C)CC(C/C=C1/CC(CO)(COC(=O)C(C)(C)C)NC1=O)CC(C)C
InChIKey: CUMCOFXCIXYDDR-NVMNQCDNSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]-PDBU ligand from recombinant protein kinase C (baculovirus)
Measurement: Ki = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 381.56, ALogP 3.85, HBA 4, HBD 2, PSA 75.63, QED 0.47
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: NWQZLQCQCFLNFV-DXWICKMPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 582.66, ALogP 0.19, HBA 6, HBD 6, PSA 189.8, QED 0.28
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: HAJUVHWNUVCXEM-NXNFSMPISA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 616.63, ALogP -1.86, HBA 8, HBD 9, PSA 256.12, QED 0.15
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: MOQDPKXZLHEERG-IOCWQACJSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 642.71, ALogP 0.19, HBA 7, HBD 8, PSA 235.89, QED 0.18
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: ZCRRLACWCCJURY-IOCWQACJSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 641.73, ALogP -0.41, HBA 7, HBD 8, PSA 241.68, QED 0.17
Compound (SMILES): CCOCCN(C)CCCN1C(=O)CSC1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: YTQSLBWDJWCDNE-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: In vitro inhibition of K+ induced contractions of the isolated rat aorta.
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 450.69, ALogP 4.92, HBA 5, HBD 1, PSA 53.01, QED 0.54
Compound (SMILES): CN(C)CCN(C)CCCN1C(=O)CSC1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: XUQZQMSJCQZBRO-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: In vitro inhibition of K+ induced contractions of the isolated rat aorta.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 449.71, ALogP 4.44, HBA 5, HBD 1, PSA 47.02, QED 0.64
Compound (SMILES): NS(=O)(=O)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: WZSIBAGLYYCLKI-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against purified human steroid sulfatase (STS)
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 317.32, ALogP 2.04, HBA 5, HBD 1, PSA 99.6, QED 0.8
Compound (SMILES): N=C(N)c1ccc2oc(C(=O)NCCC(=O)NC[C@H](N)C(=O)O)cc2c1
InChIKey: GSXMSJLWHWFBNR-JTQLQIEISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 361.36, ALogP -0.64, HBA 6, HBD 6, PSA 184.53, QED 0.27
Compound (SMILES): CC(C)CC(C/C=C1\CC(CO)(CN(O)C(=O)C(C)(C)C)OC1=O)CC(C)C
InChIKey: HNRHGOBQMVLKKU-GIJQJNRQSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]-PDBU ligand from recombinant protein kinase C (baculovirus)
Measurement: Ki = 4.81 nM (pChEMBL 8.319999694824219)
Descriptors: MW 397.56, ALogP 3.95, HBA 5, HBD 2, PSA 87.07, QED 0.27
Compound (SMILES): C=CCN(c1ccncc1)C1CCN(C[C@H]2CN(C(=O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: DOGXFXDKOAITDQ-BHBYDHKZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement inhibition of 125-I labeled MIP-alpha from CCR5 receptor expressed on CHO cell membranes
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 486.7, ALogP 5.36, HBA 4, HBD 0, PSA 39.68, QED 0.47
Compound (SMILES): O=C(CCCN1CCC2(CC1)C(=O)N(Cc1ccc(F)cc1)CN2c1ccccc1)c1ccc(F)cc1
InChIKey: OANMKJFCXAFBPM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine receptor D2
Measurement: Ki = 0.069 nM (pChEMBL 10.15999984741211)
Descriptors: MW 503.59, ALogP 5.27, HBA 4, HBD 0, PSA 43.86, QED 0.39
Compound (SMILES): Cc1nc(N2CCCC2)c2[nH]c(-c3ccccc3)cc2n1
InChIKey: DMGOZCOEMMLYBQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 278.36, ALogP 3.53, HBA 3, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): Cc1nc(N2CCCCC2)c2[nH]c(-c3cc4ccccc4o3)cc2n1
InChIKey: NOHKZEPELAASTA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 332.41, ALogP 4.67, HBA 4, HBD 1, PSA 57.95, QED 0.58
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@@H]1CCCNC1
InChIKey: SZMRJYQXIMNTTB-ZEQKJWHPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding activity was measured using membranes of Hi5 cells expressing the human MC4R receptors
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 541.14, ALogP 3.85, HBA 6, HBD 2, PSA 92.15, QED 0.53
Compound (SMILES): Cc1nc(N2CCCCC2)c2nc(CS(=O)(=O)c3ccc(Cl)cc3)cc-2[nH]1
InChIKey: HWPFJSYYOYEDRX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 404.92, ALogP 3.84, HBA 5, HBD 1, PSA 78.95, QED 0.71
Compound (SMILES): CCN(C)C(=O)[C@H]1CCC2C3CNC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: RCMKEEXQROBWJI-BEPCBESUSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human 5-alpha reductase-1 at a concentration of 5 microL after pre-incubation for 10 minutes
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 358.53, ALogP 3.38, HBA 3, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): Cc1nc(N2CCCCC2)c2nc(COc3ccccc3)cc-2[nH]1
InChIKey: OFIWLIRLYVHZPB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 322.41, ALogP 3.79, HBA 4, HBD 1, PSA 54.04, QED 0.79
Compound (SMILES): COc1ccc(CCc2cc3[nH]c(C)nc(N4CCCCC4)c-3n2)cc1
InChIKey: VDILSYICPOZNCQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 350.47, ALogP 4, HBA 4, HBD 1, PSA 54.04, QED 0.76
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)CC(N)=O)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: COVANGFPLNQTMC-KWHDBERRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase
Measurement: IC50 > 91000 nM (pChEMBL 4.040999889373779)
Descriptors: MW 735.84, ALogP -1.72, HBA 10, HBD 10, PSA 309.44, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)C(C)C
InChIKey: WSCBLCPKXDRQMS-JBOWYNOGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 686.81, ALogP -2.91, HBA 10, HBD 10, PSA 315.23, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)[C@@H](O)CC(N)=O
InChIKey: DUFJWWCMFVIAHG-OXMIBSBGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase
Measurement: IC50 > 91000 nM (pChEMBL 4.040999889373779)
Descriptors: MW 516.6, ALogP -2.55, HBA 8, HBD 8, PSA 257.03, QED 0.1
Compound (SMILES): CC(C)(C)c1cc(C2SCC(=O)N2CCCN)cc(C(C)(C)C)c1O
InChIKey: DBMKWYMGBCJOLZ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: In vitro inhibition of K+ induced contractions of the isolated rat aorta.
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 364.56, ALogP 3.91, HBA 4, HBD 2, PSA 66.56, QED 0.85
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cc2c(F)ccc(NS(=O)(=O)Cc3ccccc3)c2F)cc1
InChIKey: DLWCGMXCEMSQPE-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity against coagulation factor VII was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.52, ALogP 3.05, HBA 4, HBD 4, PSA 125.14, QED 0.28
Compound (SMILES): CC(C)CC(C/C=C1\CC(CO)(COC(=O)C(C)(C)C)NC1=O)CC(C)C
InChIKey: CUMCOFXCIXYDDR-GIJQJNRQSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]-PDBU ligand from recombinant protein kinase C (baculovirus)
Measurement: Ki = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 381.56, ALogP 3.85, HBA 4, HBD 2, PSA 75.63, QED 0.47
Compound (SMILES): C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)C1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
InChIKey: MTYJWRJHWYZYOK-REHKDQSCSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human 5-alpha reductase-1 at a concentration of 5 microL after pre-incubation for 10 minutes
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 435.65, ALogP 5.54, HBA 3, HBD 1, PSA 46.17, QED 0.62
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: VAPSMQAHNAZRKC-PQWRYPMOSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of DHT production in Hs 68 (human genital fibroblast) cells.
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 399.58, ALogP 5.1, HBA 2, HBD 2, PSA 66.4, QED 0.68
Compound (SMILES): Cc1nc(N2CCCCC2)c2[nH]c(-c3cc(F)c(F)c(F)c3)cc2n1
InChIKey: KRWJCKHWSFDPIW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 346.36, ALogP 4.34, HBA 3, HBD 1, PSA 44.81, QED 0.7
Compound (SMILES): Cc1nc(N2CCCCC2)c2[nH]c(-c3ccc(F)c(F)c3)cc2n1
InChIKey: ODGVPIYZXIVBJM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 328.37, ALogP 4.2, HBA 3, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): Cc1nc(N2CCCCC2)c2[nH]c(-c3cc(F)cc(F)c3)cc2n1
InChIKey: PXACZBDGXPWQPE-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 328.37, ALogP 4.2, HBA 3, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: VYCMAAOURFJIHD-XPICPDFBSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Displacement of [125I]ET-1 from rat ETA receptor after 1 hr by Lowry method
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 610.71, ALogP 0.83, HBA 6, HBD 6, PSA 189.8, QED 0.27
Compound (SMILES): CN1CCc2cc(Br)c(O)cc2[C@@H]1c1ccccc1
InChIKey: FVMSCSAZMNXMPH-INIZCTEOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards dopamine receptor D1 using [3H]SCH-23390 was determined in rat striatal membranes
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 318.21, ALogP 3.73, HBA 2, HBD 1, PSA 23.47, QED 0.87