lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)CSc1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: BMSJVKMBUPXVQE-HSZRJFAPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 575.63, ALogP 6.93, HBA 4, HBD 0, PSA 40.62, QED 0.29
Compound (SMILES): CCC/C=C/c1nc2c(=O)n(C)c(=O)n(C)c2[nH]1
InChIKey: RWJBIXKICDOPDQ-VOTSOKGWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2A receptor from rat brain membranes using [3H]CGS-21680
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 248.29, ALogP 0.77, HBA 5, HBD 1, PSA 72.68, QED 0.87
Compound (SMILES): Cn1c(=O)c2c(nc(/C=C/C(=O)OC(C)(C)C)n2C)n(C)c1=O
InChIKey: AJUDZDYYJWKDLW-BQYQJAHWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2A receptor from rat brain membranes using [3H]CGS-21680
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 320.35, ALogP 0.33, HBA 8, HBD 0, PSA 88.12, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=O)c1cccc(C(=O)O)n1
InChIKey: MRPXMWLZGFSKBH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human cloned Carbonic anhydrase II (hCA II, cytosolic form).
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 321.31, ALogP 0.68, HBA 5, HBD 3, PSA 139.45, QED 0.76
Compound (SMILES): CCC/C=C/c1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIKey: CIUZTIPYBGMLBP-BQYQJAHWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2A receptor from rat brain membranes using [3H]CGS-21680
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 262.31, ALogP 0.78, HBA 6, HBD 0, PSA 61.82, QED 0.82
Compound (SMILES): CC(C)(C)C(=O)Nc1cccnc1C(=O)Nc1nccs1
InChIKey: CAVCWRXFMNCBCM-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory activity against type I methionine aminopeptidase from Saccharomyces cerevisiae
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 304.38, ALogP 2.78, HBA 5, HBD 2, PSA 83.98, QED 0.91
Compound (SMILES): CCC(=O)Nc1cccnc1C(=O)Nc1nccs1
InChIKey: ZNKFRCACAQNMAV-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory activity against type I methionine aminopeptidase from Saccharomyces cerevisiae
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 276.32, ALogP 2.14, HBA 5, HBD 2, PSA 83.98, QED 0.9
Compound (SMILES): COC(=O)C1=C(c2ccccc2)CC2C[C@@H](O)C1N2C
InChIKey: MDCYMBSNGHLBLC-GLWUULTISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.33, ALogP 1.45, HBA 4, HBD 1, PSA 49.77, QED 0.83
Compound (SMILES): Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O
InChIKey: AQXYVFBSOOBBQV-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCP0
Assay: Inhibition of CK1gamma1
Measurement: IC50 = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 239.23, ALogP 1.75, HBA 4, HBD 2, PSA 80.39, QED 0.46
Compound (SMILES): CCCn1c(=O)c2nc(C)[nH]c2n(CCC)c1=O
InChIKey: HWMDCOLXJWHQCH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2A receptor from rat brain membranes using [3H]CGS-21680
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 250.3, ALogP 1.01, HBA 5, HBD 1, PSA 72.68, QED 0.88
Compound (SMILES): Cc1cccc(C)c1N1C(=O)c2cccc(N)c2C1=O
InChIKey: IANBVEOEWQXOQJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against Dipeptidylpeptidase IV (DPP IV) in human acute lymphoblastic leukemia MOLT-4 cell line
Measurement: IC50 = 60100 nM (pChEMBL 4.21999979019165)
Descriptors: MW 266.3, ALogP 2.69, HBA 3, HBD 1, PSA 63.4, QED 0.64
Compound (SMILES): Cc1cc(C)cc(OCC(=O)N(Cc2cccc(Cl)c2)C2CCNCC2)c1
InChIKey: YVQFPSIMOIWTLC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter from rat cerebral cortex by [3H]-paroxetine displacement.
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 386.92, ALogP 4.12, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Oc1cccnc1C(=O)Nc1nccs1
InChIKey: BYJJCFXPBUDXKH-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory activity against type I methionine aminopeptidase from Saccharomyces cerevisiae
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 383.39, ALogP 2.93, HBA 8, HBD 1, PSA 107.48, QED 0.53
Compound (SMILES): COc1ccccc1C(=O)Oc1cccnc1C(=O)Nc1nccs1
InChIKey: YFYUEDBDPOAUSC-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory activity against type I methionine aminopeptidase from Saccharomyces cerevisiae
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 355.38, ALogP 3.02, HBA 7, HBD 1, PSA 90.41, QED 0.71
Compound (SMILES): NS(=O)(=O)c1nc2ccc(N3C(=O)c4cccnc4C3=O)cc2s1
InChIKey: LTOXHEYDPJRTGT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human cloned Carbonic anhydrase II (hCA II, cytosolic form).
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 360.38, ALogP 1.14, HBA 7, HBD 1, PSA 123.32, QED 0.68
Compound (SMILES): O=C(COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(Cc1ccccc1Cl)C1CCNCC1
InChIKey: QRSRJIUBJHILGQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter from rat cerebral cortex by [3H]-paroxetine displacement.
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 494.86, ALogP 5.54, HBA 3, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): CCN(CC)C1CC(c2ccc(Cl)c(Cl)c2)c2ccc(O)cc21
InChIKey: NIIGXDSCJHJWSY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [125I]RTI-55 from serotonin transporter of frozen rat caudate membranes
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 350.29, ALogP 5.62, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): NC1(C(=O)O)CCc2cc(C(=O)O)ccc21
InChIKey: LSTPKMWNRWCNLS-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 221.21, ALogP 0.57, HBA 3, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): OC1C(O)C2N=C(Nc3ccccc3)OC2C1O
InChIKey: KKMTTWOORXFHAR-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibitory activity was determined against Escherichia coli beta galactosidase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 250.25, ALogP -0.68, HBA 6, HBD 4, PSA 94.31, QED 0.53
Compound (SMILES): Cn1nnnc1-c1cccc(O)c1C(=O)c1c(O)cc(C(=O)OC2CCCC2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: VQNBVFSWJQHISD-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C beta 2
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 559.54, ALogP 2.44, HBA 12, HBD 5, PSA 196.99, QED 0.16
Compound (SMILES): Cn1nnc(-c2cccc(O)c2C(=O)c2c(O)cc(C(=O)OC3CCCC3NC(=O)c3ccc(O)cc3)cc2O)n1
InChIKey: SGCYOAAMNDQWOT-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C beta 2
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 559.54, ALogP 2.44, HBA 12, HBD 5, PSA 196.99, QED 0.16
Compound (SMILES): O=C(NC1CNCC1OC(=O)c1cc(O)c(C(=O)c2c(C(=O)O)ccc3ccccc23)c(O)c1)c1ccc(O)cc1
InChIKey: CTBULQFIIOEIHV-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C beta 2
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 556.53, ALogP 2.81, HBA 9, HBD 6, PSA 182.49, QED 0.15
Compound (SMILES): O=C(NC1CNCCC[C@H]1OC(=O)c1cc(O)c(C2OC(=O)c3cccc(O)c32)c(O)c1)c1ccc(O)cc1
InChIKey: RHPDVSROMSAMDQ-WOVMLBJDSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C beta 2
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 534.52, ALogP 2.48, HBA 10, HBD 6, PSA 174.65, QED 0.27
Compound (SMILES): O=C(NC1CNCCC[C@H]1OC(=O)c1cc(O)c(Cc2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: JKBLKEZCQDCPCX-UIDYPRJRSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C beta 2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 536.54, ALogP 2.51, HBA 9, HBD 7, PSA 185.65, QED 0.22
Compound (SMILES): CC(C)=CCCC(=O)Nc1cccnc1C(=O)Nc1nccs1
InChIKey: VYOHOVAKDQFNDT-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory activity against type I methionine aminopeptidase from Saccharomyces cerevisiae
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 330.41, ALogP 3.48, HBA 5, HBD 2, PSA 83.98, QED 0.79
Compound (SMILES): O=C(Oc1cccnc1C(=O)Nc1nccs1)c1cccc([N+](=O)[O-])c1
InChIKey: HVHMIAZHRRGKLG-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory activity against type I methionine aminopeptidase from Saccharomyces cerevisiae
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.35, ALogP 2.92, HBA 8, HBD 1, PSA 124.32, QED 0.42
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCN2C(=O)c3cccnc3C2=O)s1
InChIKey: OSICGNXFPBDFRO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human cloned Carbonic anhydrase II (hCA II, cytosolic form).
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 382.38, ALogP -0.79, HBA 9, HBD 2, PSA 165.31, QED 0.5
Compound (SMILES): N[C@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIKey: VLZBRVJVCCNPRJ-KPHUOKFYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Agonist potency against cloned human metabotropic glutamate receptor 1
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 353.37, ALogP 2.82, HBA 4, HBD 3, PSA 109.85, QED 0.76
Compound (SMILES): O=C(COc1cc(F)cc(F)c1)N(c1ccc(Cl)c(Cl)c1)C1CCNCC1
InChIKey: JIRPCGSGAFSCJQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter from rat cerebral cortex by [3H]-paroxetine displacement.
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 415.27, ALogP 4.44, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): Cc1cc(C)cc(OCC(=O)N(c2ccc(Cl)c(Cl)c2)C2CCNCC2)c1
InChIKey: PNZBIKULWBRCFZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter from rat cerebral cortex by [3H]-paroxetine displacement.
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 407.34, ALogP 4.77, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): O=C(NC1CNCC1OC(=O)c1cc(O)c(C(=O)Nc2ccccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: YOIICKDIATWVAT-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Bos taurus
UniProt: P00517
Assay: Inhibition of cAMP-dependent Protein kinase A (PKA)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 521.48, ALogP 1.68, HBA 9, HBD 7, PSA 194.52, QED 0.22
Compound (SMILES): O=C(NC1CCCC1OCc1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: OVJZHEDXGAPGDA-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C beta 2
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 507.5, ALogP 3.31, HBA 8, HBD 6, PSA 173.62, QED 0.25
Compound (SMILES): O=C(NC1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)C2CCCC[C@@H]2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: VQRRRZBHTMCDDO-VOIIDZAXSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Bos taurus
UniProt: P00517
Assay: Inhibition of cAMP-dependent Protein kinase A (PKA)
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 540.57, ALogP 2.58, HBA 9, HBD 6, PSA 182.49, QED 0.23
Compound (SMILES): O=C(Nc1nccs1)c1ccccc1
InChIKey: SCQBDADQAVXTMZ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 204.25, ALogP 2.4, HBA 3, HBD 1, PSA 41.99, QED 0.82
Compound (SMILES): Cc1c(C(N)C(=O)O)ccc(C(=O)O)c1O
InChIKey: RISZHZAENDJETH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Compound was tested for functional response of human metabotropic glutamate receptor mGluR5a expressed in AV-12 cells by measuring inhibitory concentration towards quisqualate induced PI hydrolysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 225.2, ALogP 0.48, HBA 4, HBD 4, PSA 120.85, QED 0.59
Compound (SMILES): Cc1cc(C(=O)O)ccc1C(N)C(=O)O
InChIKey: SGIKDIUCJAUSRD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Agonist potency against cloned metabotropic glutamate receptor 5
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 209.2, ALogP 0.78, HBA 3, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): O=C(Nc1cccnc1C(=O)Nc1nccs1)c1ccccc1F
InChIKey: ADMIVCZHWAYXLT-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory activity against type I methionine aminopeptidase from Saccharomyces cerevisiae
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.36, ALogP 3.18, HBA 5, HBD 2, PSA 83.98, QED 0.76
Compound (SMILES): O=C(Nc1cccnc1C(=O)Nc1nccs1)c1ccccc1
InChIKey: BOMLSFCDGFXWEI-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory activity against type I methionine aminopeptidase from Saccharomyces cerevisiae
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.37, ALogP 3.04, HBA 5, HBD 2, PSA 83.98, QED 0.77
Compound (SMILES): NC1C(O)C(O)C(O)C1(O)CO
InChIKey: FFHSAAAKCQFNFB-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibitory activity was determined against almonds beta-glucosidase
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 179.17, ALogP -3.87, HBA 6, HBD 6, PSA 127.17, QED 0.24
Compound (SMILES): N[C@@]1(C(=O)O)CSC2C1[C@H]2C(=O)O
InChIKey: QBHIOYZCUZBIEN-RSWQVWFLSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist potency against cloned Metabotropic glutamate receptor 2 (mGluR-2).
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 203.22, ALogP -0.79, HBA 4, HBD 3, PSA 100.62, QED 0.54
Compound (SMILES): O=C(COc1cc(Cl)cc(Cl)c1)N(Cc1cccc(Cl)c1)C1CCNCC1
InChIKey: YARGTUMTNIPBSX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter from rat cerebral cortex by [3H]-paroxetine displacement.
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 427.76, ALogP 4.81, HBA 3, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): O=C(Oc1cccnc1C(=O)Nc1nccs1)c1ccccc1[N+](=O)[O-]
InChIKey: MFVSCMSTIWNIIV-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory activity against type I methionine aminopeptidase from Saccharomyces cerevisiae
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.35, ALogP 2.92, HBA 8, HBD 1, PSA 124.32, QED 0.42
Compound (SMILES): Cc1ccc(O)c(/N=N/c2ccccc2)n1
InChIKey: LOCPVWIREQIGNQ-CCEZHUSRSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Compound was tested for its agonist activity against Ser165 and Thr188 (Metabotropic glutamate receptor 1) receptor.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 213.24, ALogP 3.51, HBA 4, HBD 1, PSA 57.84, QED 0.78
Compound (SMILES): O=C(COc1cc(Cl)cc(Cl)c1)N(c1ccc(Cl)c(Cl)c1)C1CCNCC1
InChIKey: QROSISYERPCHRH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter from rat cerebral cortex by [3H]-paroxetine displacement.
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 448.18, ALogP 5.46, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): O=C(Oc1cccnc1C(=O)Nc1nccs1)c1ccc(F)c(Br)c1
InChIKey: ITABIKMNLCVNIZ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory activity against type I methionine aminopeptidase from Saccharomyces cerevisiae
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 422.24, ALogP 3.91, HBA 6, HBD 1, PSA 81.18, QED 0.65
Compound (SMILES): O=C(NC1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2ccccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: KPJDEGAKXAUVAC-GWQXNCQPSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C beta 2
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 534.52, ALogP 2.44, HBA 9, HBD 6, PSA 182.49, QED 0.19
Compound (SMILES): O=C(NC1CNCCC[C@H]1OC(=O)c1cc(O)c2c(=O)c3c(C(=O)O)cccc3oc2c1)c1ccc(O)cc1
InChIKey: YTBZBUKSRRHOIR-ROPPNANJSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Bos taurus
UniProt: P00517
Assay: Inhibition of cAMP-dependent Protein kinase A (PKA)
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 532.51, ALogP 2.76, HBA 9, HBD 5, PSA 175.4, QED 0.19
Compound (SMILES): CNC(=O)[C@@H]1CCCCNC(=O)CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: IKFMCZJWBBXODH-MJBXVCDLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human MMP-1.
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 384.48, ALogP 0.08, HBA 5, HBD 5, PSA 136.63, QED 0.35
Compound (SMILES): Cc1ccc(NCCC[C@H](N)C(=O)O)c([N+](=O)[O-])c1
InChIKey: RKSOKQAQNICPDA-VIFPVBQESA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of radiolabeled arginine conversion to citrulline by isomeric form of Inducible nitric oxide synthase from mouse RAW 264.7 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 267.29, ALogP 1.51, HBA 5, HBD 3, PSA 118.49, QED 0.39
Compound (SMILES): O=C(NC1CCCC1OC(=O)c1ccc(C(=O)c2c(O)cccc2C(=O)O)cc1)c1ccc(O)cc1
InChIKey: IDYKIRFVJVFVPN-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C beta 2
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 489.48, ALogP 3.53, HBA 7, HBD 4, PSA 150.23, QED 0.29
Compound (SMILES): O=C(NC1CCCC1OC(=O)c1ccc(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: AOKOQPGMOAIBCE-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C beta 2
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 505.48, ALogP 3.24, HBA 8, HBD 5, PSA 170.46, QED 0.24
Compound (SMILES): Cc1cc(C(=O)OC2CCCC2NC(=O)c2ccc(O)cc2)cc(C)c1C(=O)c1c(O)cccc1C(=O)O
InChIKey: CFVUHXVVZNXZMC-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C beta 2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 517.53, ALogP 4.15, HBA 7, HBD 4, PSA 150.23, QED 0.27
Compound (SMILES): O=C1CCc2c(ccc3ccccc23)O1
InChIKey: ISFPDBUKMJDAJH-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3-hydroxy-6-oxo-6H-xanthen-9-yl)benzoic acid from human HDAC3/NcoR2 by fluorescence polarization assay
Measurement: Ki > 75000 nM (pChEMBL 4.125)
Descriptors: MW 198.22, ALogP 2.69, HBA 2, HBD 0, PSA 26.3, QED 0.48
Compound (SMILES): Cc1cccc(CN(C(=O)COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2CCNCC2)c1
InChIKey: RAERUCXTDYOQNG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter from rat cerebral cortex by [3H]-paroxetine displacement.
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 474.45, ALogP 5.19, HBA 3, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): NS(=O)(=O)c1nnc(N2C(=O)c3cccnc3C2=O)s1
InChIKey: ABZUQTACHNXKQR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human cloned Carbonic anhydrase II (hCA II, cytosolic form).
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 311.3, ALogP -0.62, HBA 8, HBD 1, PSA 136.21, QED 0.58
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(N2C(=O)c3cccnc3C2=O)cc1Cl
InChIKey: HYAWAADXAWDZTP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human cloned Carbonic anhydrase II (hCA II, cytosolic form).
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 416.82, ALogP -0.17, HBA 7, HBD 2, PSA 170.59, QED 0.65
Compound (SMILES): O=C(COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(Cc1cccc(Cl)c1)C1CCNCC1
InChIKey: GZMWGGMRTQFVDM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter from rat cerebral cortex by [3H]-paroxetine displacement.
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 494.86, ALogP 5.54, HBA 3, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(N2C(=O)c3cccnc3C2=O)c(Cl)c1Cl
InChIKey: LPDIMBQYYZPCHL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human cloned Carbonic anhydrase II (hCA II, cytosolic form).
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 451.27, ALogP 0.48, HBA 7, HBD 2, PSA 170.59, QED 0.64
Compound (SMILES): COc1cccc(C(=O)Oc2cccnc2C(=O)Nc2nccs2)c1[N+](=O)[O-]
InChIKey: GTCTVMDIYBZXHI-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory activity against type I methionine aminopeptidase from Saccharomyces cerevisiae
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 400.37, ALogP 2.93, HBA 9, HBD 1, PSA 133.55, QED 0.38
Compound (SMILES): O=C(Oc1cccnc1C(=O)Nc1nccs1)c1ccccc1I
InChIKey: SPHRAVWTCSZJDM-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory activity against type I methionine aminopeptidase from Saccharomyces cerevisiae
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 451.25, ALogP 3.61, HBA 6, HBD 1, PSA 81.18, QED 0.48
Compound (SMILES): C=CCn1c(=O)c2c(nc(-c3ccc(C(F)(F)F)cc3)n2C)n(C)c1=O
InChIKey: LMBBENJQZLAAHZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2A receptor from rat brain membranes using [3H]CGS-21680
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 364.33, ALogP 2.31, HBA 6, HBD 0, PSA 61.82, QED 0.67
Compound (SMILES): Cn1c(=O)c2c(nc(-c3ccc(C(F)(F)F)cc3)n2C)n(C)c1=O
InChIKey: HRXUMICJYDPMMR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2A receptor from rat brain membranes using [3H]CGS-21680
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.29, ALogP 1.66, HBA 6, HBD 0, PSA 61.82, QED 0.68
Compound (SMILES): CNC(=O)[C@@H]1CCCCN(C)C(=O)CO[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: AMVCYHOEVISGQB-IPYPFGDCSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human MMP-1.
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 400.48, ALogP -0.59, HBA 6, HBD 4, PSA 137.07, QED 0.37
Compound (SMILES): Clc1cccc(N2CCN(CCCCN3CC4CCCN4C3)CC2)c1
InChIKey: HBNTXNSLNZMDEK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinities against Alpha-1 adrenergic receptor (alpha1 adrenoceptor) using [3H]prazosin as radioligand in rat cerebral cortex membrane
Measurement: Ki = 64.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 362.95, ALogP 2.98, HBA 4, HBD 0, PSA 12.96, QED 0.72
Compound (SMILES): CC(/C=C/CC1(c2cc(C(C)(C)C)cc3c2CCC3(C)C)CC1)=C\C(=O)O
InChIKey: WFMNSSJQXRDLTP-ZFKNLEDPSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Transcriptional activation in CV-1 cells expressing mouse Retinoid X receptor RXR beta
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 366.55, ALogP 6.22, HBA 1, HBD 1, PSA 37.3, QED 0.5
Compound (SMILES): O=C(Nc1nccs1)c1ncccc1OC(=O)C1CCCCC1
InChIKey: MLHUZNTWTGOAHV-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory activity against type I methionine aminopeptidase from Saccharomyces cerevisiae
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 331.4, ALogP 3.28, HBA 6, HBD 1, PSA 81.18, QED 0.87
Compound (SMILES): Cc1cccc(CN(C(=O)CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2CCNCC2)c1
InChIKey: AHZXIVAPVSBKAL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter from rat cerebral cortex by [3H]-paroxetine displacement.
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 472.47, ALogP 5.75, HBA 2, HBD 1, PSA 32.34, QED 0.54
Compound (SMILES): Fc1ccc(N(CCCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2CCNCC2)cc1
InChIKey: FGBCKWDHROIUKV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter from rat cerebral cortex by [3H]-paroxetine displacement.
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 448.43, ALogP 6.05, HBA 2, HBD 1, PSA 15.27, QED 0.54
Compound (SMILES): O=C(Oc1cccnc1C(=O)Nc1nccs1)c1ccc(F)cc1
InChIKey: IHEOTGQDVWNBKA-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory activity against type I methionine aminopeptidase from Saccharomyces cerevisiae
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 343.34, ALogP 3.15, HBA 6, HBD 1, PSA 81.18, QED 0.74
Compound (SMILES): O=C(NC1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2ncccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: NLWKGWFBMYWDIT-BDPMCISCSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C beta 2
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 535.51, ALogP 1.83, HBA 10, HBD 6, PSA 195.38, QED 0.19
Compound (SMILES): O=C(NC1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)C2CCCC[C@H]2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: VQRRRZBHTMCDDO-MIFVJVCISA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Bos taurus
UniProt: P00517
Assay: Inhibition of cAMP-dependent Protein kinase A (PKA)
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 540.57, ALogP 2.58, HBA 9, HBD 6, PSA 182.49, QED 0.23
Compound (SMILES): O=C(Oc1cccnc1C(=O)Nc1nccs1)c1ccccc1
InChIKey: FRFLNGYWZCTYKA-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory activity against type I methionine aminopeptidase from Saccharomyces cerevisiae
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 325.35, ALogP 3.01, HBA 6, HBD 1, PSA 81.18, QED 0.75
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)CS(=O)(=O)c1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: XFWDWTNIJAGIEH-JOCHJYFZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 652.62, ALogP 5.52, HBA 7, HBD 0, PSA 117.9, QED 0.22
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)CS(=O)(=O)c1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: WJKSMIKOFOWSCB-JOCHJYFZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 652.62, ALogP 5.52, HBA 7, HBD 0, PSA 117.9, QED 0.22
Compound (SMILES): Cn1c(=O)c2c(nc(C3CCC3)n2C)n(C)c1=O
InChIKey: PUAYLKAZZLFDAV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2A receptor from rat brain membranes using [3H]CGS-21680
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 248.29, ALogP 0.24, HBA 6, HBD 0, PSA 61.82, QED 0.73
Compound (SMILES): Cn1c(=O)c2c(nc(Br)n2C)n(C)c1=O
InChIKey: YRLRORFORQUTKS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2A receptor from rat brain membranes using [3H]CGS-21680
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 273.09, ALogP -0.27, HBA 6, HBD 0, PSA 61.82, QED 0.62
Compound (SMILES): CC(C)=CC(=O)Oc1cccnc1C(=O)Nc1nccs1
InChIKey: HXMWBPFAEQPIPD-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory activity against type I methionine aminopeptidase from Saccharomyces cerevisiae
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 303.34, ALogP 2.66, HBA 6, HBD 1, PSA 81.18, QED 0.69
Compound (SMILES): C/C=C(\C)C(=O)Oc1cccnc1C(=O)Nc1nccs1
InChIKey: QRBGTXXRRJHTFP-YCRREMRBSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory activity against type I methionine aminopeptidase from Saccharomyces cerevisiae
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 303.34, ALogP 2.66, HBA 6, HBD 1, PSA 81.18, QED 0.69
Compound (SMILES): CNC(=O)[C@@H]1Cc2cn(c3ccccc23)CCCCO[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: URNHVXGRPYRYOM-DYXWJJEUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human MMP-1.
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 458.56, ALogP 1.76, HBA 6, HBD 4, PSA 121.69, QED 0.41
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CC3CCCCN3C2)CC1
InChIKey: QCRFQNCVBRGOHL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinities against Alpha-1 adrenergic receptor (alpha1 adrenoceptor) using [3H]prazosin as radioligand in rat cerebral cortex membrane
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 372.56, ALogP 2.73, HBA 5, HBD 0, PSA 22.19, QED 0.68
Compound (SMILES): Cc1noc(NS(=O)(=O)c2sccc2-c2ccccc2)c1Br
InChIKey: XEAVSGOYZRKLQG-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Compound was tested for binding affinity against Endothelin B receptor
Measurement: IC50 = 64450 nM (pChEMBL 4.190000057220459)
Descriptors: MW 399.29, ALogP 4.27, HBA 5, HBD 1, PSA 72.2, QED 0.71
Compound (SMILES): O=C1Cc2ccccc2C(=O)N1c1ccccc1
InChIKey: QIUJEIYANWQBLO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 237.26, ALogP 2.42, HBA 2, HBD 0, PSA 37.38, QED 0.71
Compound (SMILES): CCCCCC(=O)Oc1cccnc1C(=O)Nc1nccs1
InChIKey: DHOLBFBACGNETG-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory activity against type I methionine aminopeptidase from Saccharomyces cerevisiae
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 319.39, ALogP 3.28, HBA 6, HBD 1, PSA 81.18, QED 0.63
Compound (SMILES): CC(C)(C)C(=O)Oc1cccnc1C(=O)Nc1nccs1
InChIKey: PXPFFSRMMODNKS-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory activity against type I methionine aminopeptidase from Saccharomyces cerevisiae
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 305.36, ALogP 2.74, HBA 6, HBD 1, PSA 81.18, QED 0.88
Compound (SMILES): O=C(Oc1cccnc1C(=O)Nc1nccs1)c1cccc(F)c1
InChIKey: SHXAAGAIWUDRGY-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory activity against type I methionine aminopeptidase from Saccharomyces cerevisiae
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.34, ALogP 3.15, HBA 6, HBD 1, PSA 81.18, QED 0.74
Compound (SMILES): O=C(Oc1cccnc1C(=O)Nc1nccs1)c1ccccc1F
InChIKey: AADMROXYKNDAFH-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory activity against type I methionine aminopeptidase from Saccharomyces cerevisiae
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.34, ALogP 3.15, HBA 6, HBD 1, PSA 81.18, QED 0.74
Compound (SMILES): COc1cc(C(=O)O[C@@H]2CCCNCC2NC(=O)c2ccc(O)cc2)cc(OC)c1C(=O)c1c(O)cccc1O
InChIKey: IXQASSOIGZLBSC-AVKWCDSFSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Bos taurus
UniProt: P00517
Assay: Inhibition of cAMP-dependent Protein kinase A (PKA)
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 550.56, ALogP 2.76, HBA 10, HBD 5, PSA 163.65, QED 0.21
Compound (SMILES): O=C(NC1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: XYUFCXJZFZPEJD-LMNIDFBRSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C beta 2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 550.52, ALogP 2.15, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): Cn1c(=O)c2nc(C3CCC3)[nH]c2n(C)c1=O
InChIKey: OBURDMXZDVFAKK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2A receptor from rat brain membranes using [3H]CGS-21680
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 234.26, ALogP 0.23, HBA 5, HBD 1, PSA 72.68, QED 0.77
Compound (SMILES): O=C(Cc1ccccc1)Oc1cccnc1C(=O)Nc1nccs1
InChIKey: NWWWVBHZVPTUKC-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory activity against type I methionine aminopeptidase from Saccharomyces cerevisiae
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 339.38, ALogP 2.94, HBA 6, HBD 1, PSA 81.18, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc(C2=CC3(C=C2c2ccc(F)cc2)CC3)cc1
InChIKey: CJAWPKAYKMKKAD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2).
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 340.42, ALogP 4.49, HBA 2, HBD 0, PSA 34.14, QED 0.82
Compound (SMILES): CNC(=O)[C@@H]1CSc2ccccc2NC(=O)CO[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: ZYKFUWMGGKBBNJ-IFIJOSMWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human MMP-1.
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 452.53, ALogP 0.51, HBA 7, HBD 5, PSA 145.86, QED 0.33
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CC3(CCCCC3)C2)cc1
InChIKey: OKZIUHCRLRFBLP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against inducible form of human recombinant Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.52, ALogP 5.88, HBA 2, HBD 0, PSA 34.14, QED 0.66
Compound (SMILES): C/C=C/CC1CCCCC(N)=N1
InChIKey: JYALIDLLQJSBKD-NSCUHMNNSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of Neuronal nitric oxide synthase
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 166.27, ALogP 2.25, HBA 2, HBD 1, PSA 38.38, QED 0.63
Compound (SMILES): NC1=NCCOCC1
InChIKey: IJBIVIJNRYYPRZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of endothelial nitric oxide synthase
Measurement: IC50 = 72680 nM (pChEMBL 4.139999866485596)
Descriptors: MW 114.15, ALogP -0.24, HBA 3, HBD 1, PSA 47.61, QED 0.47
Compound (SMILES): O[C@@H](COc1cccc2[nH]ccc12)CN1CCC(c2cc3ccccc3s2)CC1
InChIKey: YVOIIEQOIZEGMN-LJQANCHMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at 5-HT reuptake site labeled with [3H]paroxetine
Measurement: Ki = 16.75 nM (pChEMBL 7.78000020980835)
Descriptors: MW 406.55, ALogP 5, HBA 4, HBD 2, PSA 48.49, QED 0.47
Compound (SMILES): NCCOc1cccc(O)c1C(=O)c1c(O)cc(C(=O)OC2CCCC2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: KSHBJCKAAPGSEC-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C beta 2
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 536.54, ALogP 2.59, HBA 10, HBD 6, PSA 188.64, QED 0.18
Compound (SMILES): N#Cc1cccc(O)c1C(=O)c1c(O)cc(C(=O)OC2CCCC2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: YWAKWJQTOAUQRV-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C beta 2
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 502.48, ALogP 3.12, HBA 9, HBD 5, PSA 177.18, QED 0.25
Compound (SMILES): COc1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCCNCC2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: DJAPDSARPFNANQ-LMNIDFBRSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C beta 2
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 536.54, ALogP 2.46, HBA 10, HBD 6, PSA 174.65, QED 0.19
Compound (SMILES): COc1ccc(-c2ccc3c(c2)NC(=O)/C3=C\c2cc3c([nH]2)CCCC3)cc1
InChIKey: DPKWEIZIBQDTFF-STZFKDTASA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Evaluated for inhibitory activity towards Fibroblast growth factor receptor 1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 370.45, ALogP 5.06, HBA 2, HBD 2, PSA 54.12, QED 0.63
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)NC(=O)/C2=C\c1cc2c([nH]1)CCCC2
InChIKey: PFORQVNUDXKNNV-ZHZULCJRSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Evaluated for inhibitory activity towards Fibroblast growth factor receptor 1
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 370.45, ALogP 5.06, HBA 2, HBD 2, PSA 54.12, QED 0.63
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)N(C)C)=C(C)N1
InChIKey: SNLNBLRAKFOCGE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity determined by displacement of [3H]prazosin from alpha-1B adrenergic receptor
Measurement: Ki = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 621.78, ALogP 5.51, HBA 6, HBD 2, PSA 107.82, QED 0.18
Compound (SMILES): CNC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc2c(c1)OCO2
InChIKey: GJSIQLZDGMIVKC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity determined by displacement of [3H]prazosin from alpha-1B adrenergic receptor
Measurement: Ki = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 606.77, ALogP 4.98, HBA 6, HBD 3, PSA 91.93, QED 0.3
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc3c(c2)OCO3)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(C)N1
InChIKey: MWOOWQMUFWOYRV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity determined by displacement of [3H]prazosin from alpha-1B adrenergic receptor
Measurement: Ki = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 592.74, ALogP 4.72, HBA 6, HBD 3, PSA 105.92, QED 0.31
Compound (SMILES): CS(=O)(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: IGSPGKUFVFMXQE-LJWNLINESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC1R)
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 721.85, ALogP -1.17, HBA 8, HBD 9, PSA 285.43, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C(O)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: XVPBPJWOKGRCPR-TUJDOMBOSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC1R)
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 791.91, ALogP 0.21, HBA 8, HBD 11, PSA 286.09, QED 0.03
Compound (SMILES): NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1c[nH]cn1
InChIKey: OVIZBCMXCJAPHP-MNUOIFNESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC1R)
Measurement: EC50 = 31.8 nM (pChEMBL 7.5)
Descriptors: MW 643.75, ALogP -0.76, HBA 7, HBD 9, PSA 265.28, QED 0.04
Compound (SMILES): CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: RLWOSGQNOKLOKP-DZUOILHNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC1R)
Measurement: EC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 699.82, ALogP -0.19, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): NS(=O)(=O)c1ccc(C2=C(c3ccc(Cl)cc3)CC3(CC3)C2)cc1
InChIKey: MNGXGRGZKCYDFM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 359.88, ALogP 4.47, HBA 2, HBD 1, PSA 60.16, QED 0.88
Compound (SMILES): COc1ccc(C2=C(c3ccc(S(N)(=O)=O)cc3)CC3(CC3)C2)cc1
InChIKey: ZSRPJFBRCNQTJM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 355.46, ALogP 3.83, HBA 3, HBD 1, PSA 69.39, QED 0.91
Compound (SMILES): NS(=O)(=O)c1ccc(C2=C(c3ccc(Cl)c(Cl)c3)CC3(CC3)C2)cc1
InChIKey: IKLZMKNMJGKUGX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 394.32, ALogP 5.13, HBA 2, HBD 1, PSA 60.16, QED 0.79
Compound (SMILES): CC(C)N(C(=O)CN1C(=O)C(C)(CC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1
InChIKey: GJGGQFHEPYGYPC-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity against human Cholecystokinin type B receptor
Measurement: IC50 = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 574.68, ALogP 6.17, HBA 4, HBD 1, PSA 90.03, QED 0.25
Compound (SMILES): COc1ccc(N(C(=O)CN2C(=O)C(Cc3nn(Cc4ccccc4)c4ccccc34)C(=O)N(c3ccccc3)c3ccccc32)C(C)C)cc1
InChIKey: WKUGDHYDAPFFHF-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity against human Cholecystokinin type B receptor by displacement of [125I]CCK-8
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 677.81, ALogP 7.41, HBA 6, HBD 0, PSA 87.98, QED 0.14
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CCC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: YDQIBTSSHWCIEQ-OHBKMZHCSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of human Melanocortin-3 receptor (hMC3R) expressed in HEK293 cells
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 853.99, ALogP -0.83, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): CN(C)S(=O)(=O)N(C)C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)c(Cl)c1
InChIKey: AXMFPMPIDBXVKP-DKVUXROGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 558.6, ALogP 4.36, HBA 4, HBD 0, PSA 66.92, QED 0.45