lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(CCCNc2cc(-c3ccccc3)nn(C)c2=O)CC1
InChIKey: ZVWUWJMYOLNCLM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human cloned alpha-1A-adrenoceptor using [3H]prazosin as radioligand
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 468, ALogP 3.73, HBA 7, HBD 1, PSA 62.63, QED 0.51
Compound (SMILES): CCc1cc(-c2cc[nH]n2)c(O)cc1OCCCCCOc1ccc(CCC(=O)O)cc1
InChIKey: PXNXHWFVZCNLQM-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]Leukotriene B4 binding to human PMN
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 438.52, ALogP 4.99, HBA 5, HBD 3, PSA 104.67, QED 0.32
Compound (SMILES): OB(c1ccccc1)c1ccccc1
InChIKey: VIGVRXYWWFPORY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against Escherichia coli AmpC beta-lactamase.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 182.03
Compound (SMILES): CCCC#CC[C@H]([C@H](C)O)n1cnc2c(N)ncnc21
InChIKey: GXOXTRCBYSFJKS-WDEREUQCSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against adenosine deaminase in calf intestinal mucosa.
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 273.34, ALogP 1.52, HBA 6, HBD 2, PSA 89.85, QED 0.82
Compound (SMILES): N#Cc1ccc2[nH]c3cnccc3c2c1
InChIKey: HYOYTXXNDDYLMC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IkappaB kinase(IKK) isolated from HeLa cells activated with recombinant MEEK1 in an ELISA phosphorylation assay.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 193.21, ALogP 2.59, HBA 2, HBD 1, PSA 52.47, QED 0.6
Compound (SMILES): CCC/C=C\C[C@H]([C@H](C)O)n1cnc2c(N)ncnc21
InChIKey: QZMKAUPEGUOLDB-TUISVCKWSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against adenosine deaminase in calf intestinal mucosa.
Measurement: Ki = 3.74 nM (pChEMBL 8.430000305175781)
Descriptors: MW 275.36, ALogP 2.08, HBA 6, HBD 2, PSA 89.85, QED 0.79
Compound (SMILES): COc1ccc(/C(C#N)=C/c2ccccc2OC)cc1
InChIKey: BFRIYUWXCFCEOD-RVDMUPIBSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibitory activity towards SrtA (sortase A)
Measurement: IC50 = 36222 nM (pChEMBL 4.440000057220459)
Descriptors: MW 265.31, ALogP 3.77, HBA 3, HBD 0, PSA 42.25, QED 0.62
Compound (SMILES): COc1ccc(/C=C/c2ccc(OC)cc2)cc1
InChIKey: CAWFCZIEFIQKRV-ONEGZZNKSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced increase of intracellular calcium level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 240.3, ALogP 3.87, HBA 2, HBD 0, PSA 18.46, QED 0.76
Compound (SMILES): O=C(Nc1ccccn1)c1cccc(CN2C(=O)N(Cc3ccc4[nH]ncc4c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: MYLPKRNDNXIKCB-PASMDFPHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.051 nM (pChEMBL 10.289999961853027)
Descriptors: MW 666.78, ALogP 5.59, HBA 6, HBD 4, PSA 134.68, QED 0.15
Compound (SMILES): NCc1ccc(CNC(=O)[C@@H](CN)n2cccc2CNC(=O)C(c2ccccc2)C2CCCCC2)cc1
InChIKey: SMXMTUKYUIRBIV-QXPUDEPPSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Compound was assayed for binding against the human Bradykinin receptor B2 expressed in CHO cells
Measurement: Kd = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 501.68, ALogP 3.74, HBA 5, HBD 4, PSA 115.17, QED 0.32
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(C(C)(C)c2cc3cnccc3o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2OC[C@H]1O
InChIKey: MUULRSITXOVVFK-WGAQAMEHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration required to inhibit cleavage of a substrate by the wild-type HIV-1 protease enzyme
Measurement: IC50 = 0.075 nM (pChEMBL 10.119999885559082)
Descriptors: MW 697.88, ALogP 4.18, HBA 9, HBD 4, PSA 140.4, QED 0.18
Compound (SMILES): O=C1N(Cc2cccc(Cn3nccn3)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2[nH]ncc2c1
InChIKey: VXTBMTMRCNWYCK-NWJWHWDBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.081 nM (pChEMBL 10.09000015258789)
Descriptors: MW 627.75, ALogP 4.58, HBA 7, HBD 3, PSA 123.4, QED 0.2
Compound (SMILES): O=C1N(Cc2cccc(Cn3ccnn3)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2[nH]ncc2c1
InChIKey: TYWFTCCQWGMFKY-NWJWHWDBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 627.75, ALogP 4.58, HBA 7, HBD 3, PSA 123.4, QED 0.2
Compound (SMILES): c1cnc2ccc3ncccc3c2c1
InChIKey: DATYUTWESAKQQM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 180.21, ALogP 2.78, HBA 2, HBD 0, PSA 25.78, QED 0.5
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): Cc1ccccc1/N=C(\N)NC1CC2CCC1C2
InChIKey: GBOCJNIKJDWPIB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]-DTG in guinea pig brain membrane homogenates
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 243.35, ALogP 2.72, HBA 1, HBD 2, PSA 50.41, QED 0.62
Compound (SMILES): N=C(Nc1ccccc1I)NC1CC2CCC1C2
InChIKey: DQLPGROTTLXECV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]-DTG in guinea pig brain membrane homogenates
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 355.22, ALogP 3.42, HBA 1, HBD 3, PSA 47.91, QED 0.43
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)C1c1cccc(Cl)c1Cl
InChIKey: GOERPSWFUQEULD-PTGBLXJZSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Blockade of calcium-evoked contractions in depolarized aortic strips
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 551.4, ALogP 4.59, HBA 8, HBD 1, PSA 122.57, QED 0.43
Compound (SMILES): CC(C)(C)NC(=O)Nc1nc2nc(N)ncc2cc1-c1cc(F)cc(F)c1
InChIKey: AZETYZWGGZUSLG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of the fibroblast growth factor receptor (FGFR1)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 372.38, ALogP 3.47, HBA 5, HBD 3, PSA 105.82, QED 0.64
Compound (SMILES): Cc1ccc(NC(C(=O)CCc2ccccc2)c2ccccc2Br)c(Cl)c1
InChIKey: DCYOKNXAKWFFQI-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human corticotropin releasing factor (h-CRF1) receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 442.78, ALogP 6.77, HBA 2, HBD 1, PSA 29.1, QED 0.44
Compound (SMILES): O=C1NC(=O)C2(CCOc3c(-c4ccccc4)cccc32)N1
InChIKey: YOKWLJMQDFBYCL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibitory activity towards partially purified calf lens aldose reductase; value ranges from 10E-6 - 10E-7
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 294.31, ALogP 2.17, HBA 3, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): Cc1ccc(NC(C(=O)CCc2cccnc2)c2ccccc2Br)c(Cl)c1
InChIKey: UJFSTCJWOHQIAZ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human corticotropin releasing factor (h-CRF1) receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 443.77, ALogP 6.16, HBA 3, HBD 1, PSA 41.99, QED 0.48
Compound (SMILES): NC(=O)NC(=O)C1CCc2ccccc21
InChIKey: XEKVNXCIOZAPEE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 204.23, ALogP 0.91, HBA 2, HBD 2, PSA 72.19, QED 0.71
Compound (SMILES): COc1ccc(Cl)cc1C1(C)NC(=O)NC1=O
InChIKey: JYQUPAFWUZOOIB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 254.67, ALogP 1.4, HBA 3, HBD 2, PSA 67.43, QED 0.78
Compound (SMILES): O=C1NC(=O)C2(CCC(c3ccccc3)c3ccccc32)N1
InChIKey: RJEIWZCFOOHJNR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 292.34, ALogP 2.65, HBA 2, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): O=C1NC(=O)C2(N1)c1ccccc1CCC2c1ccccc1
InChIKey: YLNQHRSUKYRKIS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 292.34, ALogP 2.45, HBA 2, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): CCc1cccc(NC(=N)Nc2cccc(CC)c2)c1
InChIKey: HCXWPWPGUTZRDL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 267.38, ALogP 4.27, HBA 1, HBD 3, PSA 47.91, QED 0.57
Compound (SMILES): CN(c1ccccc1Cl)C(C(=O)CCc1ccncc1)c1ccccc1Br
InChIKey: TYZISUJFWJYTRN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human corticotropin releasing factor (h-CRF1) receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 443.77, ALogP 5.88, HBA 3, HBD 0, PSA 33.2, QED 0.46
Compound (SMILES): Cc1ccc(NC(C(=O)CCc2ccncc2)c2ccccc2)c(Cl)c1
InChIKey: RAUBPCDTTLPMGO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human corticotropin releasing factor (h-CRF1) receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 364.88, ALogP 5.4, HBA 3, HBD 1, PSA 41.99, QED 0.61
Compound (SMILES): CCOc1cc2c(cc1O)C/C(=N\O)CC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: XSKVNHVTCBKDBD-TZZADKLZSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: Inhibition of polymerization of purified bovine tubulin
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 359.47, ALogP 3.84, HBA 5, HBD 3, PSA 82.28, QED 0.55
Compound (SMILES): Brc1ccc2[nH]c3cnccc3c2c1
InChIKey: DNUXGDOJLQYUTO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IkappaB kinase(IKK) isolated from HeLa cells activated with recombinant MEEK1 in an ELISA phosphorylation assay.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 247.09, ALogP 3.48, HBA 1, HBD 1, PSA 28.68, QED 0.65
Compound (SMILES): Fc1ccc2[nH]c3cnccc3c2c1
InChIKey: AHWZJZOSPUCFPC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IkappaB kinase(IKK) isolated from HeLa cells activated with recombinant MEEK1 in an ELISA phosphorylation assay.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 186.19, ALogP 2.86, HBA 1, HBD 1, PSA 28.68, QED 0.57
Compound (SMILES): O=C1N(Cc2cccc(Cn3cncn3)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2[nH]ncc2c1
InChIKey: CZPUBQYAVIVNEX-NWJWHWDBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.054 nM (pChEMBL 10.270000457763672)
Descriptors: MW 627.75, ALogP 4.58, HBA 7, HBD 3, PSA 123.4, QED 0.2
Compound (SMILES): NCCCNCCCCNCCCNC(=O)CCc1ccc(O)c(O)c1
InChIKey: UDNFYAVTEKGNKD-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Crithidia fasciculata
UniProt: P39040
Assay: Inhibition of Crithidia fasciculata TryR overexpressed in escherichia coli assessed as inhibition constant
Measurement: Ki = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 366.51, ALogP 0.84, HBA 6, HBD 6, PSA 119.64, QED 0.2
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1
InChIKey: JSTSZHVRXHMZQK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of PPAR-alpha/delta agonist from human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 457.53, ALogP 5.74, HBA 5, HBD 1, PSA 81.79, QED 0.33
Compound (SMILES): Cc1oc(C2CCCCC2)nc1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1
InChIKey: OYRNUVYEOVJEPD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of PPAR-alpha/delta agonist from human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 463.57, ALogP 6.12, HBA 5, HBD 1, PSA 81.79, QED 0.39
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(OC(C)(Cc2ccccc2)C(=O)O)cc1
InChIKey: MOXCTWXWOVAJGJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of PPAR-alpha/delta agonist from human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 457.53, ALogP 5.74, HBA 5, HBD 1, PSA 81.79, QED 0.33
Compound (SMILES): CC(C)(c1cc2cnccc2o1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCc2cccs2)C1
InChIKey: JYRBGDQPGXEOAA-XACKWXGESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration required to inhibit cleavage of a substrate by thewild-type HIV-1 protease enzyme
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 737.92, ALogP 4.65, HBA 10, HBD 4, PSA 140.4, QED 0.14
Compound (SMILES): CCOc1cc2c(cc1O)CC(=O)CC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: SOIPLRPHJHQQGL-SIGXSXGPSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: Inhibition of polymerization of purified bovine tubulin
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 344.45, ALogP 3.58, HBA 4, HBD 2, PSA 66.76, QED 0.86
Compound (SMILES): COc1ccc2c(c1)CCC1=CC(=O)CC[C@]12Cc1ccccc1
InChIKey: CDXXFXPTTWOXBC-QFIPXVFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of 10 nM [3H]dexamethasone from human Glucocorticoid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 318.42, ALogP 4.41, HBA 2, HBD 0, PSA 26.3, QED 0.84
Compound (SMILES): O=C1C=C2CCc3cc(O)ccc3[C@@]2(Cc2ccccc2)CC1
InChIKey: RTYKMFMHRRYCIK-OAQYLSRUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of 10 nM [3H]dexamethasone from human Glucocorticoid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 304.39, ALogP 4.11, HBA 2, HBD 1, PSA 37.3, QED 0.91
Compound (SMILES): CC1(C)CCC(C)(C)c2cc([C@@H](O)c3ccc4cc(C(=O)O)ccc4c3)ccc21
InChIKey: AYAJZQYENGWICE-QHCPKHFHSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Apparent binding constant against Retinoic acid receptor alpha in HeLa cell GAl-4 transactivation assay
Measurement: Kd = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 388.51, ALogP 5.97, HBA 2, HBD 2, PSA 57.53, QED 0.58
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Oc2ccccc2)C(=O)O)cc1
InChIKey: NFRWHMBVJBMWTH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of PPAR-alpha/delta agonist from human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 1106 nM (pChEMBL 5.960000038146973)
Descriptors: MW 443.5, ALogP 5.35, HBA 5, HBD 1, PSA 81.79, QED 0.36
Compound (SMILES): COC(=O)[C@@H]1C2CCC([C@@H]1c1ccccc1)N2C
InChIKey: ODWJKBSYGHJPOP-CLRIEMFWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter using [3H]WIN-35428 as radioligand in rat caudate-putamen tissue
Measurement: Ki = 60400 nM (pChEMBL 4.21999979019165)
Descriptors: MW 245.32, ALogP 2.04, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): Cc1ccc(NC(C(=O)CCc2ccccn2)c2ccccc2Br)c(Cl)c1
InChIKey: HTLCAYDBZHYROK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human corticotropin releasing factor (h-CRF1) receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 443.77, ALogP 6.16, HBA 3, HBD 1, PSA 41.99, QED 0.48
Compound (SMILES): Cc1oc(-c2cccc(-c3ccccc3)c2)nc1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1
InChIKey: QUFDAJDYOPXGGD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of PPAR-alpha/delta agonist from human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 533.62, ALogP 7.4, HBA 5, HBD 1, PSA 81.79, QED 0.19
Compound (SMILES): Cc1ccccc1/N=C(/N)Nc1ccccc1I
InChIKey: XZGRNYZXYCNDHI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 351.19, ALogP 3.66, HBA 1, HBD 2, PSA 50.41, QED 0.49
Compound (SMILES): CC(C)(c1cc2cnccc2o1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NC2CCCC2)C1
InChIKey: YCWHOUFNTCROPW-ZVFWFJJOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against wild-type HIV-1 protease
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 709.89, ALogP 4.33, HBA 9, HBD 4, PSA 140.4, QED 0.17
Compound (SMILES): CC(C)(C)CNC(=O)[C@@H]1CN(C(C)(C)c2cc3cnccc3o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2OC[C@H]1O
InChIKey: YGCFCMYXBQLPMM-FNJVQNSVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against wild-type HIV-1 protease
Measurement: IC50 = 1.16 nM (pChEMBL 8.9399995803833)
Descriptors: MW 711.9, ALogP 4.43, HBA 9, HBD 4, PSA 140.4, QED 0.17
Compound (SMILES): CC(C)CNC(=O)[C@@H]1CN(C(C)(C)c2cc3cnccc3o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2OC[C@H]1O
InChIKey: PCQQCKRYZKOPFN-FNJVQNSVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against wild-type HIV-1 protease
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 697.88, ALogP 4.04, HBA 9, HBD 4, PSA 140.4, QED 0.16
Compound (SMILES): Cc1ccc(NC(C(=O)CCc2ccncc2)c2ccccc2C(C)C)c(Cl)c1
InChIKey: AEJQSVDZOIAELQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human corticotropin releasing factor (h-CRF1) receptor
Measurement: Ki = 3295 nM (pChEMBL 5.480000019073486)
Descriptors: MW 406.96, ALogP 6.52, HBA 3, HBD 1, PSA 41.99, QED 0.46
Compound (SMILES): Fc1ccc(N2CCN(CCC3OCCc4ccccc43)CC2)cc1
InChIKey: UKOCGOXTVCIACM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity of [3H]SCH-23,390 towards Dopamine receptor D1 in cloned mammalian receptor expressed in cultured cells or from rat whole brain.
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 340.44, ALogP 3.65, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): O=C(O)[C@H](CCc1ccccc1)N[C@@H]1Cc2ccccc2C2CCC[C@H](C(=O)O)N2C1=O
InChIKey: MFPBDCIKVMSRDU-ICOBXAEASA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Binding affinity of compound against rat kidney neutral endopeptidase (NEP) was determined
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 436.51, ALogP 2.79, HBA 4, HBD 3, PSA 106.94, QED 0.62
Compound (SMILES): COc1ccc(N2CCN(CC[C@H]3OCCc4ccccc43)CC2)cc1
InChIKey: IAUNACXRZSWWJT-JOCHJYFZSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity of [3H]SCH-23,390 towards Dopamine receptor D1 in cloned mammalian receptor expressed in cultured cells or from rat whole brain.
Measurement: Ki > 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 352.48, ALogP 3.52, HBA 4, HBD 0, PSA 24.94, QED 0.82
Compound (SMILES): Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1
InChIKey: BWQAEQBADOVIBT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of PPAR-alpha/delta agonist from human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 533.62, ALogP 7.4, HBA 5, HBD 1, PSA 81.79, QED 0.19
Compound (SMILES): CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIKey: ZAKOWWREFLAJOT-CEFNRUSXSA-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 472.75, ALogP 9.06, HBA 3, HBD 0, PSA 35.53, QED 0.21
Compound (SMILES): CC(C)(c1cc2cnccc2o1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)Nc2ccccc2)C1
InChIKey: YPJCTBPUFMHYHH-FUQZLJLBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against wild-type HIV-1 protease
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 717.87, ALogP 4.91, HBA 9, HBD 4, PSA 140.4, QED 0.14
Compound (SMILES): CCOc1cc2c(cc1O)C(=O)CCC1C2CC[C@@]2(C)C1CC[C@@H]2OC(C)=O
InChIKey: BFVRIFSFSLMCSR-HTJDSLAPSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: Effective concentration for enhancement of tubulin assembly rate was determined
Measurement: EC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 386.49, ALogP 4.61, HBA 5, HBD 1, PSA 72.83, QED 0.77
Compound (SMILES): CCOc1cc2c(cc1O)[C@@H](NC(C)=O)CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: YRMUBJUOYFERGW-KZEAJVBNSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: Inhibition of polymerization of purified bovine tubulin
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 387.52, ALogP 4.03, HBA 4, HBD 3, PSA 78.79, QED 0.73
Compound (SMILES): CCc1cc(CC)cc(-c2cc3cnc(N)nc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: JLZJVFRHDHKOBW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of the fibroblast growth factor receptor (FGFR1)
Measurement: IC50 = 7760 nM (pChEMBL 5.110000133514404)
Descriptors: MW 392.51, ALogP 4.32, HBA 5, HBD 3, PSA 105.82, QED 0.61
Compound (SMILES): COC(=O)[C@H]1C2CCC([C@H]1c1ccccc1)N2C
InChIKey: ODWJKBSYGHJPOP-PQAZSJQKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter using [3H]WIN-35428 as radioligand in rat caudate-putamen tissue
Measurement: Ki = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 245.32, ALogP 2.04, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): O=C(O)C1CCOc2c(Cl)cc(Cl)cc21
InChIKey: CDEKGTHQLACHIA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 247.08, ALogP 2.94, HBA 2, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): CC(C)(c1cc2cnccc2o1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(F)(F)C(F)(F)F)C1
InChIKey: HVYNAUPARPIAME-LZVMDTAVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against wild-type HIV-1 protease
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 773.8, ALogP 4.58, HBA 9, HBD 4, PSA 140.4, QED 0.14
Compound (SMILES): CC(C)(c1cc2cnccc2o1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1
InChIKey: WMTSGCIMPPZQLI-LZVMDTAVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease from PI-resistant HIV-1 (strain K-60C)
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 723.79, ALogP 3.95, HBA 9, HBD 4, PSA 140.4, QED 0.17
Compound (SMILES): N=C(Nc1ccccc1I)Nc1ccccc1I
InChIKey: SAPQZYMPGUOQOF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 463.06, ALogP 4.35, HBA 1, HBD 3, PSA 47.91, QED 0.35
Compound (SMILES): N=C(Nc1cccc2c1CCCC2)Nc1cccc2c1CCCC2
InChIKey: KJOYRIVJBJOCQR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 58.8 nM (pChEMBL 7.230000019073486)
Descriptors: MW 319.45, ALogP 4.9, HBA 1, HBD 3, PSA 47.91, QED 0.54
Compound (SMILES): Cc1ccccc1/N=C(/N)Nc1ccc([N+](=O)[O-])cc1C
InChIKey: URIJSKQEDHOILM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 284.32, ALogP 3.27, HBA 3, HBD 2, PSA 93.55, QED 0.39
Compound (SMILES): O=C(O)[C@H]1CCCC2c3ccccc3C[C@@H](CS)C(=O)N21
InChIKey: VOBYAAOXHXIEJG-JDZGAICCSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Binding affinity of compound against rabbit lung angiotensin I-converting enzyme (ACE) was determined
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 305.4, ALogP 2.3, HBA 3, HBD 2, PSA 57.61, QED 0.82
Compound (SMILES): COCCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)C1c1cccc(Cl)c1Cl
InChIKey: KXFDHMJRAXQWNN-LKUDQCMESA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Blockade of calcium-evoked contractions in depolarized aortic strips
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 595.46, ALogP 4.6, HBA 9, HBD 1, PSA 131.8, QED 0.27
Compound (SMILES): Nc1ncnc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1S(=O)(=O)c1ccccc1
InChIKey: VSGIFQWKHMJQKQ-UYUMYWFVSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: In vitro inhibition of Adenosine kinase of rat brain cytosol.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.4, ALogP -1.26, HBA 10, HBD 5, PSA 167.89, QED 0.42
Compound (SMILES): O=C1N(Cc2ccc3[nH]ncc3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2[nH]ncc2c1
InChIKey: QMCVFDPMIZPVDS-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity was evaluated against HIV protease
Measurement: Ki = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 586.7, ALogP 4.82, HBA 5, HBD 4, PSA 121.37, QED 0.2
Compound (SMILES): O=C(O)C1Cc2ccccc2C1
InChIKey: XUDCMQBOWOLYCF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 162.19, ALogP 1.49, HBA 1, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): COC(=O)[C@@H]1C2CCC([C@H]1c1ccccc1)N2C
InChIKey: ODWJKBSYGHJPOP-NWINJMCUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter using [3H]WIN-35428 as radioligand in rat caudate-putamen tissue
Measurement: Ki = 5620 nM (pChEMBL 5.25)
Descriptors: MW 245.32, ALogP 2.04, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(O)c3ccc4cc(C(=O)O)ccc4c3)ccc21
InChIKey: AYAJZQYENGWICE-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Apparent binding constant against Retinoic acid receptor alpha in HeLa cell GAl-4 transactivation assay
Measurement: Kd = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 388.51, ALogP 5.97, HBA 2, HBD 2, PSA 57.53, QED 0.58
Compound (SMILES): COC(=O)c1c(N)ncnc1N[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O
InChIKey: USSSLMVUWXJIPO-KQYNXXCUSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: In vitro inhibition of Adenosine kinase of rat brain cytosol.
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 284.27, ALogP -1.28, HBA 9, HBD 4, PSA 139.82, QED 0.5
Compound (SMILES): O=C(c1cccc2ccccc12)c1cn(CCN2CCOCC2)c2ccc(Br)cc12
InChIKey: JOHWHFAHBKWGNF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 463.38, ALogP 5.12, HBA 4, HBD 0, PSA 34.47, QED 0.39
Compound (SMILES): O=C1N(Cc2cccc(-c3nc[nH]n3)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2[nH]ncc2c1
InChIKey: XNMNZSWFRFPRFY-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.041 nM (pChEMBL 10.390000343322754)
Descriptors: MW 613.72, ALogP 4.73, HBA 6, HBD 4, PSA 134.26, QED 0.19
Compound (SMILES): O=C1N(Cc2cccc(NCc3nc4ccccc4s3)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2[nH]ncc2c1
InChIKey: UGMGBADCLGQMSF-HFHXALQXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.059 nM (pChEMBL 10.229999542236328)
Descriptors: MW 708.89, ALogP 7.17, HBA 7, HBD 4, PSA 117.61, QED 0.11
Compound (SMILES): O=C1N(Cc2ccc(F)c(NCc3nc4ccccc4[nH]3)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2[nH]ncc2c1
InChIKey: PVRCWMUDFFKIAS-ZAGYQXHLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 709.83, ALogP 6.57, HBA 6, HBD 5, PSA 133.4, QED 0.1
Compound (SMILES): Cc1ccc2c(C(=O)c3cccc4ccccc34)cn(CCN3CCOCC3)c2c1
InChIKey: DDVFEKLZEPNGMS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 398.51, ALogP 4.67, HBA 4, HBD 0, PSA 34.47, QED 0.46
Compound (SMILES): CCNC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)NCC)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: NHEIBOKBLUFHEF-NWJWHWDBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 648.8, ALogP 4.57, HBA 5, HBD 4, PSA 122.21, QED 0.18
Compound (SMILES): CNC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)NC)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: LTVYROXJAPCACF-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 0.066 nM (pChEMBL 10.180000305175781)
Descriptors: MW 620.75, ALogP 3.79, HBA 5, HBD 4, PSA 122.21, QED 0.22
Compound (SMILES): O=C(Cn1ccnn1)c1cccc(CN2C(=O)N(Cc3ccc4[nH]ncc4c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: YWYRHXOIDGHGTC-BIOQCECJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 655.76, ALogP 4.42, HBA 8, HBD 3, PSA 140.47, QED 0.18
Compound (SMILES): COc1ccc2c(c1)CCC1=CC(=O)CC[C@@]12Cc1ccccc1
InChIKey: CDXXFXPTTWOXBC-JOCHJYFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of 10 nM [3H]dexamethasone from human Glucocorticoid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 318.42, ALogP 4.41, HBA 2, HBD 0, PSA 26.3, QED 0.84
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1
InChIKey: NCYCYZXNIZJOKI-OVSJKPMPSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of alpha-synuclein fibril formation (unknown origin) incubated for 24 hrs to 7 days by thioflavin S based fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 284.44, ALogP 5.72, HBA 1, HBD 0, PSA 17.07, QED 0.36
Compound (SMILES): CCCCOc1ccc2ccc(OC)cc2c1CCNC(=O)CC
InChIKey: KGQKQUXHXIGDOT-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 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 329.44, ALogP 4.1, HBA 3, HBD 1, PSA 47.56, QED 0.7
Compound (SMILES): O=C(Cc1ccccn1)Nc1cc(Cl)cc2c1[nH]c1cnccc12
InChIKey: KNFPDDQBEKGJKM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IkappaB kinase(IKK) isolated from HeLa cells activated with recombinant MEEK1 in an ELISA phosphorylation assay.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 336.78, ALogP 3.95, HBA 3, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): O=C(CCCO)Nc1cc(Cl)cc2c3cc[nH]cc-3nc12
InChIKey: BJCYOGUTAUOQAS-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IkappaB kinase(IKK) isolated from HeLa cells activated with recombinant MEEK1 in an ELISA phosphorylation assay.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 303.75, ALogP 3.03, HBA 3, HBD 3, PSA 78.01, QED 0.69
Compound (SMILES): Cc1ccccc1C(Nc1ccc(Cl)cc1C(F)(F)F)C(=O)CCc1ccncc1
InChIKey: FUWUMJVNJXTJIK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human corticotropin releasing factor (h-CRF1) receptor
Measurement: Ki = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 432.87, ALogP 6.42, HBA 3, HBD 1, PSA 41.99, QED 0.47
Compound (SMILES): CCOC(=O)CN1CCN(C[C@@H]2CN(c3ccc(C(=N)NC(=O)OC)cc3)C(=O)O2)CC1
InChIKey: YNBHAPKHWDNTMZ-QGZVFWFLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet aggregation
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 447.49, ALogP 0.87, HBA 9, HBD 2, PSA 124.5, QED 0.27
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cc(OC)nc2OC)cc1
InChIKey: XFKRGURHEZYQDK-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 = 1227 nM (pChEMBL 5.909999847412109)
Descriptors: MW 473.51, ALogP 2.62, HBA 8, HBD 2, PSA 127.29, QED 0.36
Compound (SMILES): O=C(c1cccc2ccccc12)c1cn(CCN2CCOCC2)c2ccc(O)cc12
InChIKey: VTWRVIWPNCLGLT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from N-terminal HA-tagged human CB2 receptor expressed in HEK293 cell membranes after 1 hr by microbeta scintillation counting method
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 400.48, ALogP 4.06, HBA 5, HBD 1, PSA 54.7, QED 0.51
Compound (SMILES): O=C(c1cccc2ccccc12)c1cn(CCN2CCOCC2)c2ccc(F)cc12
InChIKey: YKAFJPALAGTJCW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 402.47, ALogP 4.5, HBA 4, HBD 0, PSA 34.47, QED 0.46
Compound (SMILES): NCCCN1C(=O)C(CN)N=C(c2ccccc2)c2cc(N(Cc3ccccc3)Cc3ccccc3)ccc21
InChIKey: UWZPGFRYKMNMDN-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Compound was assayed for binding against the human Bradykinin receptor B2 expressed in CHO cells
Measurement: Kd = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 517.68, ALogP 4.75, HBA 5, HBD 2, PSA 87.95, QED 0.32
Compound (SMILES): CC#C[C@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(Cc4ccc(C)cc4)C3=CC[C@@]21C
InChIKey: NSUUUQRFPXZFLI-HGIGOATPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of 10 nM [3H]dexamethasone from human Glucocorticoid receptor
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 414.59, ALogP 5.72, HBA 2, HBD 1, PSA 37.3, QED 0.5
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(/C(=N/NS(C)(=O)=O)c3ccc4cc(C(=O)O)ccc4c3)ccc21
InChIKey: AFXUXZQUPCCJSH-ZZIIXHQDSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Apparent binding constant against Retinoic acid receptor alpha in HeLa cell GAl-4 transactivation assay
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 478.61, ALogP 5.19, HBA 4, HBD 2, PSA 95.83, QED 0.39
Compound (SMILES): COC(c1ccc2c(c1)C(C)(C)CCC2(C)C)c1ccc2cc(C(=O)O)ccc2c1
InChIKey: HPPASAIRMDHNEE-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Apparent binding constant against Retinoic acid receptor alpha in HeLa cell GAl-4 transactivation assay
Measurement: Kd = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 402.53, ALogP 6.62, HBA 2, HBD 1, PSA 46.53, QED 0.53
Compound (SMILES): O=C(Nc1cc(Cl)cc2c1[nH]c1cnccc12)c1ccccn1
InChIKey: ILRHFVZQQJWGLM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IkappaB kinase(IKK) isolated from HeLa cells activated with recombinant MEEK1 in an ELISA phosphorylation assay.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 322.75, ALogP 4.02, HBA 3, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): O=C(Nc1cc(Cl)cc2c1[nH]c1cnccc12)c1ccccc1
InChIKey: HSOCWLKMVJTAGZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IkappaB kinase(IKK) isolated from HeLa cells activated with recombinant MEEK1 in an ELISA phosphorylation assay.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 321.77, ALogP 4.62, HBA 2, HBD 2, PSA 57.78, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C)csc2C(=O)NO)cc1
InChIKey: ZXJIVLSCJKOYTD-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 432.52, ALogP 3.58, HBA 6, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): O=C(O)C1CCOc2ccc(Cl)cc21
InChIKey: KDOXMLTXESQYSR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase; value ranges from 10E-5 to 10E-6
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 212.63, ALogP 2.29, HBA 2, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): O=C(O)C1CCOc2ccc(F)cc21
InChIKey: SAXNXTGVOFQJRX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibitory activity towards partially purified calf lens aldose reductase; value ranges from 10E-4 - 10E-6
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 196.18, ALogP 1.78, HBA 2, HBD 1, PSA 46.53, QED 0.74
Compound (SMILES): O=C1NC(=O)C2(CCn3c(=O)ccc4cccc2c43)N1
InChIKey: VJMQQIZZOHSXQO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibitory activity towards partially purified calf lens aldose reductase; value ranges from 10E-6 - 10E-7
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 269.26, ALogP 0.44, HBA 4, HBD 2, PSA 80.2, QED 0.68
Compound (SMILES): CN(C)c1ccc(-c2cn3ccccc3n2)cc1
InChIKey: QOULJXYVKZMPDM-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition constant against [125I]-7 (TZDM) binding to Amyloid beta 1-40 aggregates
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 237.31, ALogP 3.07, HBA 3, HBD 0, PSA 20.54, QED 0.68
Compound (SMILES): CNc1ccc(-c2cn3cc(C)ccc3n2)cc1
InChIKey: BZCLHXUEJWOHES-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition constant against [125I]-7 (TZDM) binding to Amyloid beta 1-40 aggregates
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 237.31, ALogP 3.35, HBA 3, HBD 1, PSA 29.33, QED 0.74
Compound (SMILES): CN(C)c1ccc(-c2cn3cc(I)ccc3n2)cc1
InChIKey: GUJHUHNUHJMRII-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I](E,E)-1-iodo-2,5-bis-(3-hydroxycarbonyl-4-methoxy)styrylbenzene from beta amyloid peptide in brain tissue at 50 uL
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 363.2, ALogP 3.67, HBA 3, HBD 0, PSA 20.54, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccncc1)C(C)C
InChIKey: HTMCNTJWNAFWCP-AURPNGQFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: In vitro inhibition of Beta-secretase-1 in HEK293 (Human Embryonic Kidney) cell line.
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 710.92, ALogP 3.4, HBA 8, HBD 6, PSA 187.85, QED 0.14
Compound (SMILES): C=Cc1ccccc1C(Nc1ccc(C)cc1Cl)C(=O)CCc1ccncc1
InChIKey: ADGMESDWXBUFLH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human corticotropin releasing factor (h-CRF1) receptor
Measurement: Ki = 752 nM (pChEMBL 6.119999885559082)
Descriptors: MW 390.91, ALogP 6.04, HBA 3, HBD 1, PSA 41.99, QED 0.51
Compound (SMILES): Cc1ccc(NC(C(=O)CCc2ccncc2)c2ccccc2C)c(Cl)c1
InChIKey: ZZGUNZPKARORPU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human corticotropin releasing factor (h-CRF1) receptor
Measurement: Ki = 922 nM (pChEMBL 6.039999961853027)
Descriptors: MW 378.9, ALogP 5.71, HBA 3, HBD 1, PSA 41.99, QED 0.57
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CC(CC)(CC)SSC[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1
InChIKey: HAUODKFSJGOVIN-FYPSOLLUSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P32307
Assay: Compound was tested for inhibition against V2 vasopressin receptor in pig renal medullary membrane preparations.
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1067.35
Compound (SMILES): Nc1nc2c(Cc3ccccc3)c[nH]c2c(=O)[nH]1
InChIKey: ZBEJFMQAPZKPCM-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using 2-amino-6-mercapto-7-methyl purine ribonucleoside (MESG) as substrate.
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 240.27, ALogP 1.42, HBA 3, HBD 3, PSA 87.56, QED 0.63
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)C1c1cccc([N+](=O)[O-])c1
InChIKey: PEYKQVVXKMVFFG-HIXSDJFHSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Blockade of calcium-evoked contractions in depolarized aortic strips
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 541.54, ALogP 3.58, HBA 10, HBD 1, PSA 165.71, QED 0.24
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1cccnc1)C(=O)O)c1cc2cc(CCCC3CCNCC3)sc2s1
InChIKey: PKYSZSSSDKLPDK-IBGZPJMESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested in vivo for the inhibition of aggregation of human gel-filtered platelets(GFP)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 536.7, ALogP 2.84, HBA 8, HBD 4, PSA 137.49, QED 0.3
Compound (SMILES): O=C(Nc1cc(Cl)cc2c1[nH]c1cnccc12)c1cccnc1
InChIKey: JZRMBDHPALEPDM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta in the presence of 5uM ATP
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 322.75, ALogP 4.02, HBA 3, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(/C(=N\O)c3ccc4cc(C(=O)O)ccc4c3)ccc21
InChIKey: RNZIUDLOJHVHLZ-VYIQYICTSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Apparent binding constant against Retinoic acid receptor alpha in HeLa cell GAl-4 transactivation assay
Measurement: Kd = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 401.51, ALogP 6.11, HBA 3, HBD 2, PSA 69.89, QED 0.32