lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(CCc2c[nH]c3cccc(O)c23)CC1
InChIKey: OOWKQSMXJCKWOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Inhibition constant against rat 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 259.35, ALogP 1.66, HBA 3, HBD 2, PSA 42.5, QED 0.88
Compound (SMILES): Oc1cccc2[nH]cc(CCN3CCCc4ccccc43)c12
InChIKey: QLWAKNNMOFDNHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition constant against human 5-hydroxytryptamine 2C receptor [INI isoforms] using [3H]mesulergine as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 292.38, ALogP 3.87, HBA 2, HBD 2, PSA 39.26, QED 0.77
Compound (SMILES): Oc1cccc2[nH]cc(CCN3CCCC3)c12
InChIKey: XASLPZWIPBCAPF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition constant against human 5-hydroxytryptamine 2C receptor [VGI isoforms] using [3H]mesulergine as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 1772 nM (pChEMBL 5.75)
Descriptors: MW 230.31, ALogP 2.51, HBA 2, HBD 2, PSA 39.26, QED 0.85
Compound (SMILES): CN(C)Cc1c[nH]c2cccc(O)c12
InChIKey: YJJMKVPZBCHYHD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Inhibition constant against rat 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 190.25, ALogP 1.94, HBA 2, HBD 2, PSA 39.26, QED 0.76
Compound (SMILES): CN(C)Cc1cn(C)c2cccc(O)c12
InChIKey: QOWUCENJFGRMQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition constant against human 5-hydroxytryptamine 2C receptor [VGI isoforms] using [3H]mesulergine as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 204.27, ALogP 1.95, HBA 3, HBD 1, PSA 28.4, QED 0.81
Compound (SMILES): CN(C)CCCc1c[nH]c2cccc(O)c12
InChIKey: IBSZSSDQXMYZOZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition constant against human 5-hydroxytryptamine 2C receptor [VGI isoforms] using [3H]mesulergine as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 218.3, ALogP 2.37, HBA 2, HBD 2, PSA 39.26, QED 0.83
Compound (SMILES): CN(C)CCn1ccc2c(O)cccc21
InChIKey: PKWAUGJGYFZHOE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition constant against human 5-hydroxytryptamine 2C receptor [VGI isoforms] using [3H]mesulergine as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 204.27, ALogP 1.91, HBA 3, HBD 1, PSA 28.4, QED 0.83
Compound (SMILES): CN(C)CCc1c[nH]c2cccc(OP(=O)(O)O)c12
InChIKey: QVDSEJDULKLHCG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition of 5-HT2BR (unknown origin ) assessed as inhibition constant
Measurement: Ki = 98.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 284.25, ALogP 1.74, HBA 3, HBD 3, PSA 85.79, QED 0.73
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1
InChIKey: XMYBCDHWKUBJDW-UHFFFAOYSA-N
Target: N-acetyltransferase Eis (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFK7
Assay: Inhibition of Mycobacterium tuberculosis Eis assessed as Eis-mediated kanamycin acetylation preincubated for 10 mins followed by substrate addition and measured for 2 to 5 mins using acetyl-CoA as substrate in presence of kanamycin by UV-Vis spectroscopy analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 357.88, ALogP 4.29, HBA 3, HBD 1, PSA 40.54, QED 0.78
Compound (SMILES): NC1(C(=O)O)CC2ON=C(C(=O)O)C2C1
InChIKey: NTVFQKSMRLANLZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Effective concentration against mGluR2 receptor expressed in CHO cells
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 214.18, ALogP -0.98, HBA 5, HBD 3, PSA 122.21, QED 0.54
Compound (SMILES): CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)ccc1OC(C(=O)NS(=O)(=O)c1ccc(C(C)C)cc1)c1ccc2c(c1)OCC2
InChIKey: WQLXYQSKSGEIPU-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Inhibitory concentration against angiotensin II receptor, type 2
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 680.87, ALogP 7.29, HBA 8, HBD 1, PSA 112.41, QED 0.15
Compound (SMILES): O=C1c2ccccc2-c2n[nH]c3cccc1c23
InChIKey: ACPOUJIDANTYHO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 220.23, ALogP 2.77, HBA 2, HBD 1, PSA 45.75, QED 0.49
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2n1CC(N)=O
InChIKey: OUJSALASYUKUMI-IGKIAQTJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Functional bioactivity against mu opioid receptor in guinea-pig ileum
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 554.65, ALogP 1.98, HBA 7, HBD 4, PSA 156.57, QED 0.26
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3c(c2)Cc2ccccc2-3)CC1
InChIKey: ZZFIFEVVRSMBSF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 455.6, ALogP 4.6, HBA 4, HBD 1, PSA 44.81, QED 0.39
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2[nH]1
InChIKey: XRZTZWCPHAJWJQ-OZXSUGGESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro inhibitory activity against electrically evoked contractions of guinea pig ileum (GPI)
Measurement: IC50 = 40.7 nM (pChEMBL 7.389999866485596)
Descriptors: MW 497.6, ALogP 3.03, HBA 5, HBD 4, PSA 124.34, QED 0.33
Compound (SMILES): NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: FUZYTVDVLBBXDL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibitory activity against human SIRT1 by radiochemical Nicotinamide release assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 248.71, ALogP 2.73, HBA 1, HBD 2, PSA 58.88, QED 0.8
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CCCC3C(N)=O
InChIKey: KQWPYXBWZWLRMZ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibitory activity against human SIRT1 by radiochemical Nicotinamide release assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 228.29, ALogP 2.38, HBA 1, HBD 2, PSA 58.88, QED 0.77
Compound (SMILES): NC(=O)C1CCCc2c1[nH]c1ccccc21
InChIKey: YMLOFDJHJSQCSN-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibitory activity against human SIRT1 by radiochemical Nicotinamide release assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 214.27, ALogP 2.07, HBA 1, HBD 2, PSA 58.88, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: OJZXUFDBDMQATJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2long receptor expressed in CHO cells after 60 mins
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 443.59, ALogP 4.69, HBA 4, HBD 1, PSA 44.81, QED 0.49
Compound (SMILES): CCCc1c(OCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(C(F)(F)F)noc12
InChIKey: CFOAONDBPOFVJF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Functional activity at human PPAR delta in Huh7 cells by transactivation assay
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 462.42, ALogP 5.3, HBA 6, HBD 1, PSA 86.72, QED 0.34
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NC4CCCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: ZXPDGTGMZKIESV-WRJDECPYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5-N-methyluronamide from human A3A adenosine receptor expressed in CHO cell membranes after 60 mins by scintillation proximity assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 406.87, ALogP 0.86, HBA 8, HBD 4, PSA 125.19, QED 0.55
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(Nc3cccc(F)c3)c1C2
InChIKey: ZDNURMVOKAERHZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory activity against HER2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.34, ALogP 3.88, HBA 4, HBD 2, PSA 59.17, QED 0.6
Compound (SMILES): CCCc1c(OCCCOc2cccc3c2ccn3CC(=O)O)ccc2c(C(F)(F)F)noc12
InChIKey: GVSXYCPBNPXKCS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Functional activity at human PPAR delta in Huh7 cells by transactivation assay
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 476.45, ALogP 5.69, HBA 6, HBD 1, PSA 86.72, QED 0.3
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2n1CC(=O)O
InChIKey: RVMCEJFTWDWACY-IGKIAQTJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Functional bioactivity against mu opioid receptor in guinea-pig ileum
Measurement: IC50 = 3193 nM (pChEMBL 5.5)
Descriptors: MW 555.64, ALogP 2.58, HBA 7, HBD 4, PSA 150.78, QED 0.26
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2n1C
InChIKey: SMTPLKRKLRVDQP-IGKIAQTJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Functional bioactivity against mu opioid receptor in guinea-pig ileum
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 511.63, ALogP 3.04, HBA 6, HBD 3, PSA 113.48, QED 0.37
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2n1Cc1ccccc1
InChIKey: BJHRGIVVJRVBQV-DITALETJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Functional bioactivity against mu opioid receptor in guinea-pig ileum
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 587.72, ALogP 4.55, HBA 6, HBD 3, PSA 113.48, QED 0.25
Compound (SMILES): CCN(CC)C(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: MHHOOEQCZIIIGO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 304.82, ALogP 4.11, HBA 1, HBD 1, PSA 36.1, QED 0.91
Compound (SMILES): CCOC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: KWLHEFQPHANDGF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 277.75, ALogP 3.8, HBA 2, HBD 1, PSA 42.09, QED 0.85
Compound (SMILES): NC(=O)CNC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: ZAAGFGBXXRJPBY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.77, ALogP 1.84, HBA 2, HBD 3, PSA 87.98, QED 0.81
Compound (SMILES): C=CCn1c(CNC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc2ccccc21
InChIKey: UZQBGPGDTHZZAU-WNJJXGMVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Functional bioactivity against mu opioid receptor in guinea-pig ileum
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 537.66, ALogP 3.68, HBA 6, HBD 3, PSA 113.48, QED 0.3
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2n1CC1CC1
InChIKey: YDJKLKDDLXZINK-FIBWVYCGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Functional bioactivity against mu opioid receptor in guinea-pig ileum
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 551.69, ALogP 3.91, HBA 6, HBD 3, PSA 113.48, QED 0.31
Compound (SMILES): CCCc1c(OCCCOc2ccc3ccn(CC(=O)O)c3c2)ccc2c(C(F)(F)F)noc12
InChIKey: KIWYETLFYLUZPT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Functional activity at human PPAR delta in Huh7 cells by transactivation assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 476.45, ALogP 5.69, HBA 6, HBD 1, PSA 86.72, QED 0.3
Compound (SMILES): CCCc1c(OCCCCOc2cccc3c2ccn3CC(=O)O)ccc2c(C(F)(F)F)noc12
InChIKey: WXKOPFMVUMNDBC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Functional activity at human PPAR delta in Huh7 cells by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.48, ALogP 6.08, HBA 6, HBD 1, PSA 86.72, QED 0.26
Compound (SMILES): CCCc1c(OCCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(C(F)(F)F)noc12
InChIKey: CTQAHDQWGGICBF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Functional activity at human PPAR delta in Huh7 cells by transactivation assay
Measurement: EC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 490.48, ALogP 6.08, HBA 6, HBD 1, PSA 86.72, QED 0.26
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4C5CCC4CC5)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ITCAHRKJDUXOHO-WGJBVEHFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity to rat adenosine A3 receptor in CHO cells
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 361.4, ALogP 0.04, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): COc1ccc2c(CCCCN3CCC(C)CC3)cccc2c1
InChIKey: HEJUEEXYUQOATI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Antiproliferative activity mediated by sigma 1 receptor in rat C6 glioma cells by MTT assay
Measurement: EC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 311.47, ALogP 4.9, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: JLCLIYUCWWGCAB-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 317.3, ALogP 2.28, HBA 6, HBD 1, PSA 97.85, QED 0.69
Compound (SMILES): CCCc1c(OCCCOc2cccc3c2ccn3CC(=O)O)ccc2c(-c3ccccc3)coc12
InChIKey: CRYGGVRSHOUCTH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Functional activity at human PPAR delta in Huh7 cells by transactivation assay
Measurement: EC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 483.56, ALogP 6.94, HBA 5, HBD 1, PSA 73.83, QED 0.21
Compound (SMILES): CCCc1c(OCCCOc2cccc3c2ccn3CC(=O)O)ccc2cc(-c3ccccc3)oc12
InChIKey: VOVWQZRQUGCZRR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Functional activity at human PPAR delta in Huh7 cells by transactivation assay
Measurement: EC50 = 7740 nM (pChEMBL 5.110000133514404)
Descriptors: MW 483.56, ALogP 6.94, HBA 5, HBD 1, PSA 73.83, QED 0.21
Compound (SMILES): O=C(COc1ccccc1)N[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@@H]1O
InChIKey: ISAXMIHTBIYNTG-MOUGKTGYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibitory activity against human platelet heparanase by Microcon ultrafiltration assay
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 961.87, ALogP -10.72, HBA 27, HBD 17, PSA 445.08, QED 0.07
Compound (SMILES): CCCc1c(OCCCOc2ccc3c(ccn3Cc3nn[nH]n3)c2)ccc2c(C(F)(F)F)noc12
InChIKey: GVEKQMWTSBRZTD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Functional activity at human PPAR delta in Huh7 cells by transactivation assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 500.48, ALogP 5.16, HBA 8, HBD 1, PSA 103.88, QED 0.26
Compound (SMILES): CCCc1c(OCCCOc2cccc3c2ccn3CC(=O)O)ccc2c(-c3ccccc3)noc12
InChIKey: GRIXWELRVVWUAG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Functional activity at human PPAR delta in Huh7 cells by transactivation assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 484.55, ALogP 6.33, HBA 6, HBD 1, PSA 86.72, QED 0.22
Compound (SMILES): CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(-c3ccccc3)noc12
InChIKey: DMGBQZXHAZWKHM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Functional activity at human PPAR delta in Huh7 cells by transactivation assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 484.55, ALogP 6.33, HBA 6, HBD 1, PSA 86.72, QED 0.22
Compound (SMILES): O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)N[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@@H]1O
InChIKey: MGVBEWOSAICSFV-ASIRHVQNSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibitory activity against human platelet heparanase by Microcon ultrafiltration assay
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 1167.2
Compound (SMILES): OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@H](O)[C@@H](O[C@@H]5[C@@H](OCc6ccccc6)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@H]4O)O[C@H](CO)[C@H]3O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: SONDXABJHPYTSI-PMROWCQISA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibitory activity against human platelet heparanase by Microcon ultrafiltration assay
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 918.85, ALogP -9.7, HBA 26, HBD 16, PSA 415.98, QED 0.07
Compound (SMILES): CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@@H]1O
InChIKey: ZQWFRZPIKFIIKE-AILZVELYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibitory activity against human platelet heparanase by Microcon ultrafiltration assay
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 940.94, ALogP -8.54, HBA 26, HBD 16, PSA 415.98, QED 0.05
Compound (SMILES): CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(C(F)(F)F)noc12
InChIKey: TWVYNPULGKGJOS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPAR gamma by SPA assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 476.45, ALogP 5.69, HBA 6, HBD 1, PSA 86.72, QED 0.3
Compound (SMILES): CCCc1c(OCCCOc2cccc3c2ccn3CC(=O)O)ccc2cc[nH]c12
InChIKey: CGCPCNSRHIHPCV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Functional activity at human PPAR delta in Huh7 cells by transactivation assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 406.48, ALogP 5.01, HBA 4, HBD 2, PSA 76.48, QED 0.36
Compound (SMILES): NC(=O)C1CCCC2c3cc(Cl)ccc3NC12
InChIKey: NYORQUCSPQVLTE-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT2 (unknown origin)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 250.73, ALogP 2.5, HBA 2, HBD 2, PSA 55.12, QED 0.8
Compound (SMILES): CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(C#N)c[nH]c12
InChIKey: UQTWKTKHAGSRJD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Functional activity at human PPAR delta in Huh7 cells by transactivation assay
Measurement: EC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 431.49, ALogP 4.88, HBA 5, HBD 2, PSA 100.27, QED 0.35
Compound (SMILES): CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(C(=O)C(F)(F)F)c[nH]c12
InChIKey: GHGWDIVXERLYFN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Functional activity at human PPAR delta in Huh7 cells by transactivation assay
Measurement: EC50 = 9170 nM (pChEMBL 5.039999961853027)
Descriptors: MW 502.49, ALogP 5.75, HBA 5, HBD 2, PSA 93.55, QED 0.2
Compound (SMILES): CCCc1c(OCCCOc2cccc3c2ccn3CC(=O)O)ccc2cc(-c3ccccc3)[nH]c12
InChIKey: YRFJWRCVNFMVHJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Functional activity at human PPAR delta in Huh7 cells by transactivation assay
Measurement: EC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 482.58, ALogP 6.67, HBA 4, HBD 2, PSA 76.48, QED 0.21
Compound (SMILES): CCOC(=O)Cn1c(CNC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc2ccccc21
InChIKey: PZVVDRYHHWKNGZ-WNJJXGMVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Functional bioactivity against mu opioid receptor in guinea-pig ileum
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 583.69, ALogP 3.06, HBA 8, HBD 3, PSA 139.78, QED 0.26
Compound (SMILES): NC(=O)C1CCCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: ABIVOOWWGYJNLV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibitory activity against human SIRT1 by radiochemical Nicotinamide release assay
Measurement: IC50 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 262.74, ALogP 3.12, HBA 1, HBD 2, PSA 58.88, QED 0.76
Compound (SMILES): CCCCCCCCc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: HXBKPYIEQLLNBK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 310.44, ALogP 5.95, HBA 1, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): CCCCOCCOc1nc(-c2ccc(C(=O)O)c(F)c2)sc1C
InChIKey: HSAOETBFVAWNRP-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P18911
Assay: Transactivation of GAL4-fused mouse RARgamma-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assay
Measurement: EC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 353.42, ALogP 4.15, HBA 5, HBD 1, PSA 68.65, QED 0.69
Compound (SMILES): CN(C(=O)[C@H]1CCc2ccccc2O1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: WOIKPFROCVLXKE-TUNNFDKTSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against CYP2D6
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 380.49, ALogP 2.65, HBA 4, HBD 1, PSA 53.01, QED 0.87
Compound (SMILES): CC(=O)Nc1ccc2c(c1)CC(C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)O2
InChIKey: OOESVMPMXGNEHV-ZOAFEQKISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against CYP2D6
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 423.51, ALogP 2.21, HBA 5, HBD 2, PSA 82.11, QED 0.74
Compound (SMILES): O=C(CC1Sc2ccccc2NC1=O)Nc1cccc(C(=O)O)c1
InChIKey: ZPEIYPUOQMCHAO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 342.38, ALogP 2.83, HBA 4, HBD 3, PSA 95.5, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc2c(c1)CCC(C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)O2
InChIKey: UZNYQBPYWSEMLM-JCVDRHSJSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against CYP2D6
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 437.54, ALogP 2.6, HBA 5, HBD 2, PSA 82.11, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1ccccc1
InChIKey: WXVLIIDDWFGYCV-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 241.25, ALogP 2.64, HBA 2, HBD 2, PSA 66.4, QED 0.87
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCCCc1nc(O)c(CCCNC(=O)C2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc1C
InChIKey: KHLLDLLKRUGXCV-FHRQCFKPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonistic activity at mu opioid receptor in myenteric plexus longitudinal muscle of guinea pig ileum
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 939.17, ALogP 4.67, HBA 11, HBD 7, PSA 237.33, QED 0.06
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCCCc1nc(C)c(CCCNC(=O)C2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc1O
InChIKey: CHKFIUAMEUVMNR-FHRQCFKPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of deltorphin-II from delta opioid receptor in mouse vas deferens
Measurement: Kd = 0.03388 nM (pChEMBL 10.470000267028809)
Descriptors: MW 939.17, ALogP 4.67, HBA 11, HBD 7, PSA 237.33, QED 0.06
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2CC1C(=O)NCCCCCCNC(=O)C1Cc2ccccc2CN1C(=O)[C@H](Cc1c(C)cc(O)cc1C)N(C)C)N(C)C
InChIKey: WQLMNYRHCQXDKA-QYXCYUBVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonistic activity at mu opioid receptor in myenteric plexus longitudinal muscle of guinea pig ileum
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 873.15, ALogP 5.68, HBA 8, HBD 4, PSA 145.76, QED 0.1
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2CC1C(=O)NCCCc1nc(O)c(CCCNC(=O)C2Cc3ccccc3CN2C(=O)[C@H](Cc2c(C)cc(O)cc2C)N(C)C)nc1C)N(C)C
InChIKey: GDJAYRWKBABTAT-VRNAFJHGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonistic activity at mu opioid receptor in myenteric plexus longitudinal muscle of guinea pig ileum
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 981.25, ALogP 5.49, HBA 11, HBD 5, PSA 191.77, QED 0.07
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCCCc1nc(O)c(CCNC(=O)C2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc1C
InChIKey: QSLVDGURDXVNRV-OYVXWBFTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of deltorphin-II from delta opioid receptor in mouse vas deferens
Measurement: Kd = 0.01023 nM (pChEMBL 10.989999771118164)
Descriptors: MW 925.14, ALogP 4.28, HBA 11, HBD 7, PSA 237.33, QED 0.07
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N2CCNC(=O)CCCN1CCCc2cc3c(cc21)C(C)(C)C1=CC(=[N+](C)C)C=CC1=C3.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: OOXDSSIGOMBXFF-WKIMUTGTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]CFT from human DAT expressed in COS7 cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 730.8, ALogP 7.34, HBA 5, HBD 1, PSA 64.89, QED 0.22
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCCCNC(=O)C1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: JSRJJBASKHLXAZ-YZNAZWRISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonistic activity at mu opioid receptor in myenteric plexus longitudinal muscle of guinea pig ileum
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 788.99, ALogP 3.69, HBA 8, HBD 6, PSA 191.32, QED 0.11
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCCCCCNC(=O)C1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: VJIXEMXKNBJTQB-GCGBLBKRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonistic activity at mu opioid receptor in myenteric plexus longitudinal muscle of guinea pig ileum
Measurement: IC50 = 2715 nM (pChEMBL 5.570000171661377)
Descriptors: MW 817.04, ALogP 4.47, HBA 8, HBD 6, PSA 191.32, QED 0.09
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCCCCCCCCCNC(=O)C1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: WGSCXEFFOVZNEM-QCSGVJIWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonistic activity at mu opioid receptor in myenteric plexus longitudinal muscle of guinea pig ileum
Measurement: IC50 = 5425 nM (pChEMBL 5.269999980926514)
Descriptors: MW 873.15, ALogP 6.03, HBA 8, HBD 6, PSA 191.32, QED 0.06
Compound (SMILES): CC(C)Cn1c(=O)c(C(=O)Nc2ccccc2S(N)(=O)=O)c(O)c2ccccc21
InChIKey: MLWAJOFPYWTUTE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 415.47, ALogP 2.26, HBA 6, HBD 3, PSA 131.49, QED 0.59
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCC(=O)NCCOC(=O)[C@@H]4C5CCC(C[C@@H]4c4ccc(Cl)c(Cl)c4)N5C)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: YTXXRXPLJHCYAH-NUUPQPAYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]CFT from human DAT expressed in COS7 cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1011.1
Compound (SMILES): CCSc1nnc(N2C(=O)c3ccc(C(=O)c4ccc(C(=O)O)cc4)cc3C2=O)s1
InChIKey: GMWVRNOUXHNKPN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 439.47, ALogP 3.38, HBA 8, HBD 1, PSA 117.53, QED 0.27
Compound (SMILES): CC(C)(C)N1CCN(c2ccc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cc2)CC1
InChIKey: VVHHYOKLNYKAAP-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 501.68, ALogP 4.35, HBA 5, HBD 2, PSA 88.47, QED 0.57
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)cc2)CCCCC1
InChIKey: AZNDDHOZPWLFFK-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 509.63, ALogP 2.02, HBA 6, HBD 3, PSA 131.4, QED 0.49
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(-c3ccc(C4(F)CCNCC4)cc3)cc2)CCCCC1
InChIKey: YWFBKMXYOUWUFR-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 462.57, ALogP 3.97, HBA 4, HBD 3, PSA 94.02, QED 0.57
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCC(=O)NCCN4C5CCC4[C@@H](C(=O)OC)[C@@H](c4ccc(Cl)c(Cl)c4)C5)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: WYURUVQXJTWRLS-QEJKBDCMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]CFT from human DAT expressed in COS7 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 1011.1
Compound (SMILES): CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C
InChIKey: DUFKTZBQJIHIAQ-VGZDNEPHSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonistic activity at human CCR1 by inhibition of MIP-1alpha induced calcium mobilization in THP1 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 429.92, ALogP 4.18, HBA 3, HBD 1, PSA 52.65, QED 0.73
Compound (SMILES): CN(C)c1ccc(C(=O)NC2(C(=O)NCC#N)CCCCC2)cc1
InChIKey: CIKGBCAQPJZAOZ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 328.42, ALogP 1.83, HBA 4, HBD 2, PSA 85.23, QED 0.81
Compound (SMILES): CN(C)c1ccc(-c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)cc1
InChIKey: SKRZAIKACITCOZ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 404.51, ALogP 3.49, HBA 4, HBD 2, PSA 85.23, QED 0.72
Compound (SMILES): O=C(/C=C/c1ccco1)NC(=S)Nc1ccccc1O
InChIKey: MWWUYGQSKNGHMI-BQYQJAHWSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 288.33, ALogP 2.51, HBA 4, HBD 3, PSA 74.5, QED 0.46
Compound (SMILES): COC(=O)Nc1ccc2c(c1)CCC(C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)O2
InChIKey: OEXAWCHLCMEBEH-ZOAFEQKISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against CYP2D6
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 453.54, ALogP 2.82, HBA 6, HBD 2, PSA 91.34, QED 0.7
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(-c3ccc(-c4ccno4)cc3)cc2)CCCCC1
InChIKey: IEMWVIHJZPIGLR-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 428.49, ALogP 4.08, HBA 5, HBD 2, PSA 108.02, QED 0.58
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc2C1=O
InChIKey: ZQDAIIUFJKGWON-LBPRGKRZSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against caspase 7 using Ac-DEVD-AMC substrate
Measurement: IC50 = 214.9 nM (pChEMBL 6.670000076293945)
Descriptors: MW 387.42, ALogP 1.45, HBA 6, HBD 1, PSA 105.67, QED 0.78
Compound (SMILES): CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)ccc21
InChIKey: HLQVEUCDTUXVLS-ZDUSSCGKSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against caspase 7 using Ac-DEVD-AMC substrate
Measurement: IC50 = 94.9 nM (pChEMBL 7.019999980926514)
Descriptors: MW 401.44, ALogP 1.47, HBA 6, HBD 0, PSA 96.88, QED 0.7
Compound (SMILES): CSc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4cccnc4)ccc32)cc1
InChIKey: IZQMNYSMAWSYDA-IBGZPJMESA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against caspase 7 using Ac-DEVD-AMC substrate
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 523.64, ALogP 3.77, HBA 7, HBD 0, PSA 96.88, QED 0.33
Compound (SMILES): COc1cc(/C=C/C(=O)N2C3CCC2CN(Cc2ccc(F)cc2)C3)c(NC(C)=O)cc1Cl
InChIKey: GRXAAIBPDTYJKW-BJMVGYQFSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory effect on transwell chemotaxis induced by 1 nM MIP-1alpha in mouse pre-B cells transfected with human CCR1
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 471.96, ALogP 4.33, HBA 4, HBD 1, PSA 61.88, QED 0.64
Compound (SMILES): CC(C)(C)NC1CCN(c2ccc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cc2)CC1
InChIKey: QYEUDSXPORTFRD-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 515.7, ALogP 4.78, HBA 5, HBD 3, PSA 97.26, QED 0.46
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(-c3csc(CN4CCOCC4)n3)cc2)CCCCC1
InChIKey: DSANAVRTRJWZMT-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 467.6, ALogP 2.71, HBA 7, HBD 2, PSA 107.35, QED 0.61
Compound (SMILES): NS(=O)(=O)C(F)(F)c1ccccc1
InChIKey: MISDUXOMBAGVQG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of cloned human transmembrane, tumor-associated isozyme CA IX
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 207.2, ALogP 1.02, HBA 2, HBD 1, PSA 60.16, QED 0.79
Compound (SMILES): CN(C)CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1C2CCC1CN(Cc1ccc(F)cc1)C2
InChIKey: PANTVKZNEGNKCZ-WUXMJOGZSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonistic activity at human CCR1 by inhibition of MIP-1alpha induced calcium mobilization in THP1 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 485, ALogP 3.87, HBA 4, HBD 1, PSA 55.89, QED 0.61
Compound (SMILES): CN(C)C1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)C1
InChIKey: NGUWYVGAPPAHPK-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 480.64, ALogP 3.02, HBA 7, HBD 2, PSA 101.36, QED 0.59
Compound (SMILES): NS(=O)(=O)Cc1ccccc1
InChIKey: ABOYDMHGKWRPFD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of cloned human transmembrane, tumor-associated isozyme CA IX
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 171.22, ALogP 0.48, HBA 2, HBD 1, PSA 60.16, QED 0.7
Compound (SMILES): Cc1ccc(C(F)(F)S(N)(=O)=O)cc1
InChIKey: QPMHTUPJLAWJAW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of cloned human transmembrane, tumor-associated isozyme CA IX
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 221.23, ALogP 1.33, HBA 2, HBD 1, PSA 60.16, QED 0.82
Compound (SMILES): NS(=O)(=O)C(F)(F)c1ccc([N+](=O)[O-])cc1
InChIKey: WUEDWPOZFNFODO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of cloned human transmembrane, tumor-associated isozyme CA IX
Measurement: Ki = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 252.2, ALogP 0.93, HBA 4, HBD 1, PSA 103.3, QED 0.64
Compound (SMILES): NS(=O)(=O)C(F)(F)c1ccccc1Br
InChIKey: QUUHLCHEVDHKEL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of cloned human transmembrane, tumor-associated isozyme CA IX
Measurement: Ki = 9280 nM (pChEMBL 5.03000020980835)
Descriptors: MW 286.1, ALogP 1.79, HBA 2, HBD 1, PSA 60.16, QED 0.9
Compound (SMILES): CN1CCC(N(C)c2ccc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cc2)C1
InChIKey: BDSZVNUUBYFZNJ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 473.62, ALogP 3.57, HBA 5, HBD 2, PSA 88.47, QED 0.6
Compound (SMILES): CN1CCC(Oc2ccc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cc2)CC1
InChIKey: BWFJISBMXNYRDL-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 474.61, ALogP 3.9, HBA 5, HBD 2, PSA 94.46, QED 0.59
Compound (SMILES): NS(=O)(=O)C(F)(F)c1cccc(Br)c1
InChIKey: RXNVOIIGCVXUGN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of cloned human transmembrane, tumor-associated isozyme CA IX
Measurement: Ki = 1495 nM (pChEMBL 5.829999923706055)
Descriptors: MW 286.1, ALogP 1.79, HBA 2, HBD 1, PSA 60.16, QED 0.9
Compound (SMILES): COc1cccc(OC)c1OCCNCCOc1ccccc1OCc1ccccc1Cl
InChIKey: SNEXCDCPPGPIOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-hydroxy-2-(di-n-propylamino)tetralin from cloned human 5HT1A receptor expressed in HeLa cells
Measurement: Ki = 4.786 nM (pChEMBL 8.319999694824219)
Descriptors: MW 457.95, ALogP 4.98, HBA 6, HBD 1, PSA 58.18, QED 0.37
Compound (SMILES): CC(=O)Nc1cc(Cl)ccc1NCC(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C
InChIKey: LVFJZDICAVGCQC-OAHLLOKOSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonistic activity at human CCR1 by inhibition of MIP-1alpha induced calcium mobilization in THP1 cells
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 432.93, ALogP 3.58, HBA 4, HBD 2, PSA 64.68, QED 0.73
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCCCc1nc(O)c(CCCCNC(=O)C2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc1C
InChIKey: HHTSJHJHPFGARW-RFLUKDKXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonistic activity at mu opioid receptor in myenteric plexus longitudinal muscle of guinea pig ileum
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 953.2, ALogP 5.06, HBA 11, HBD 7, PSA 237.33, QED 0.06
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21
InChIKey: IFZWBMQGMKRQEH-IBGZPJMESA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against caspase 7 using Ac-DEVD-AMC substrate
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 495.53, ALogP 3.18, HBA 6, HBD 0, PSA 96.88, QED 0.47
Compound (SMILES): NS(=O)(=O)C(F)(F)c1ccc(Br)cc1
InChIKey: LKSACQKQUJUBBP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of cloned human transmembrane, tumor-associated isozyme CA IX
Measurement: Ki = 7730 nM (pChEMBL 5.110000133514404)
Descriptors: MW 286.1, ALogP 1.79, HBA 2, HBD 1, PSA 60.16, QED 0.9
Compound (SMILES): Cc1cc(=O)oc2cc(CS(N)(=O)=O)ccc12
InChIKey: PZDPLSMUAUPDIS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of cloned human transmembrane, tumor-associated isozyme CA IX
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 253.28, ALogP 0.89, HBA 4, HBD 1, PSA 90.37, QED 0.8
Compound (SMILES): COc1cccc(OC)c1OCCNCCOc1ccccc1OCc1cccc(Cl)c1
InChIKey: UTHFWPXVKNBLGT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-hydroxy-2-(di-n-propylamino)tetralin from cloned human 5HT1A receptor expressed in HeLa cells
Measurement: Ki = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 457.95, ALogP 4.98, HBA 6, HBD 1, PSA 58.18, QED 0.37
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccncc3)cc2C1=O
InChIKey: QKPDRLZDNXVLDS-LBPRGKRZSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against caspase 7 using Ac-DEVD-AMC substrate
Measurement: IC50 = 142.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 387.42, ALogP 1.45, HBA 6, HBD 1, PSA 105.67, QED 0.78
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21
InChIKey: PCWDXECMTMSSCD-IBGZPJMESA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against caspase 7 using Ac-DEVD-AMC substrate
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 477.54, ALogP 3.04, HBA 6, HBD 0, PSA 96.88, QED 0.49
Compound (SMILES): Cc1cc(=O)oc2cc(C(F)(F)S(N)(=O)=O)ccc12
InChIKey: BRYCUJLUILOXAI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of cloned human transmembrane, tumor-associated isozyme CA IX
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 289.26, ALogP 1.44, HBA 4, HBD 1, PSA 90.37, QED 0.85
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCc1nc(O)c(CCNC(=O)C2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc1C
InChIKey: OOTASVYBVWGNJP-KJLUANBESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonistic activity at mu opioid receptor in myenteric plexus longitudinal muscle of guinea pig ileum
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 897.09, ALogP 3.5, HBA 11, HBD 7, PSA 237.33, QED 0.09
Compound (SMILES): CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C
InChIKey: MDORNLMADCVHFZ-CZPJPAAGSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonistic activity at human CCR1 by inhibition of MIP-1alpha induced calcium mobilization in THP1 cells
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 443.95, ALogP 4.57, HBA 3, HBD 1, PSA 52.65, QED 0.69
Compound (SMILES): CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1C[C@@H](C)N(Cc2ccc(F)cc2)C[C@@H]1C
InChIKey: MDORNLMADCVHFZ-QZKWLWDQSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonistic activity at human CCR1 by inhibition of MIP-1alpha induced calcium mobilization in THP1 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 443.95, ALogP 4.57, HBA 3, HBD 1, PSA 52.65, QED 0.69
Compound (SMILES): CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: VRHDKJQVCPDYJB-WEVVVXLNSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonistic activity at human CCR1 by inhibition of MIP-1alpha induced calcium mobilization in THP1 cells
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 415.9, ALogP 3.8, HBA 3, HBD 1, PSA 52.65, QED 0.76
Compound (SMILES): CN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1
InChIKey: MLCJLRMXTIAXRI-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 383.5, ALogP 1.51, HBA 5, HBD 2, PSA 88.47, QED 0.75