lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C(C)C1CCC(C)=C[C@H]1c1c(O)cc(C2(CCCCCC)CC2)cc1O
InChIKey: ZAIIZDMGLNYKSN-BPGUCPLFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 368.56, ALogP 7.12, HBA 2, HBD 2, PSA 40.46, QED 0.38
Compound (SMILES): C=C(C)C1CCC(C)=C[C@H]1c1c(O)cc(C2(CCCCCC)CC2(Cl)Cl)cc1O
InChIKey: WSOQRILWMPFFKN-ITGJCUMNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 437.45, ALogP 7.9, HBA 2, HBD 2, PSA 40.46, QED 0.25
Compound (SMILES): C=C(C)C1CCC(C)=C[C@H]1c1c(O)cc(C2(CCCCCC)CC2(Br)Br)cc1O
InChIKey: LCQRUXOJEOLVTI-ITGJCUMNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 526.35, ALogP 8.21, HBA 2, HBD 2, PSA 40.46, QED 0.2
Compound (SMILES): C=C(CCCCCC)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: FCWUHOUJFHULHQ-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 354.53, ALogP 6.99, HBA 2, HBD 1, PSA 29.46, QED 0.44
Compound (SMILES): O=C(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)N1CCC(O)CC1
InChIKey: CKHKKOJRCBFWTB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholine esterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 382.34, ALogP 3.85, HBA 5, HBD 1, PSA 71.89, QED 0.87
Compound (SMILES): O=C(NCc1ccccc1)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)O
InChIKey: ZXRLVUCOFJPEID-OALUTQOASA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-5-beta-1-mediated human K562 cells adhesion to fibronectin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.54, ALogP 0.91, HBA 5, HBD 4, PSA 144.91, QED 0.43
Compound (SMILES): Nc1ccc(CNC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIKey: QKMRLEQVMNWNFD-OALUTQOASA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-5-beta-1-mediated human K562 cells adhesion to fibronectin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.55, ALogP 0.49, HBA 6, HBD 5, PSA 170.93, QED 0.32
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](CNC(=O)NCc2ccccc2)C(=O)O)c1
InChIKey: ACPGEFYNFSMQSQ-SFTDATJTSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-5-beta-1-mediated human K562 cells adhesion to fibronectin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.59, ALogP 1.53, HBA 5, HBD 4, PSA 144.91, QED 0.41
Compound (SMILES): O=C(NCc1ccccc1)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)O
InChIKey: NYGQATJDYMZDLT-OALUTQOASA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-5-beta-1-mediated human K562 cells adhesion to fibronectin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.43, ALogP 2.22, HBA 5, HBD 4, PSA 144.91, QED 0.38
Compound (SMILES): O=C(NCc1ccccc1)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1)C(=O)O
InChIKey: WQVOUYNTLLCWOA-GOTSBHOMSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-5-beta-1-mediated human K562 cells adhesion to fibronectin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.6, ALogP 2.06, HBA 5, HBD 4, PSA 144.91, QED 0.34
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3)CC2)c([C@H](CC(C)C)NC(=O)CCN(C)C)c1
InChIKey: WVDXXZITSATFRU-YWEHKCAJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R expressed in HEK293 cells assessed as inhibition of alpha-MSH-stimulated cAMP production
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 541.18, ALogP 5.33, HBA 4, HBD 1, PSA 55.89, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)CCN(C)C)c1cc(Cl)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1
InChIKey: NICHJJOSEXYBED-AMGIVPHBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R expressed in HEK293 cells assessed as inhibition of alpha-MSH-stimulated cAMP production
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 561.6, ALogP 5.68, HBA 4, HBD 1, PSA 55.89, QED 0.38
Compound (SMILES): Cc1ccc([C@@H](CC(C)C)NC(=O)CCN(C)C)c(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3Cl)CC2)n1
InChIKey: GLNBATBKCBLDAT-JIPXPUAJSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDPMSH from human MC5R expressed in HEK293 cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 576.61, ALogP 5.38, HBA 5, HBD 1, PSA 68.78, QED 0.39
Compound (SMILES): C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: ULSSJYNJIZWPSB-CVRXJBIPSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Reduction of human wild type PS1-induced amyloid beta-42 level in CHO cells overexpressing human APP751 after 24 hrs by liquid phase electrochemiluminescence assay relative to control
Measurement: EC50 = 0.135 nM (pChEMBL 9.869999885559082)
Descriptors: MW 479.48, ALogP 3, HBA 4, HBD 3, PSA 98.74, QED 0.52
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: NBGQZFQREPIKMG-PONOSELZSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine recombinant COX1 assessed as decrease in formation of PGE2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 45 mins by LC-MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 456.71, ALogP 7.09, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: YIMHGPSYDOGBPI-YZCVQEKWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in insect cells assessed as decrease in production of 5-HPETE and 5-HETE using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 20 mins in dark by ferric ion oxidation-xylenol orange method
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 470.69, ALogP 6.27, HBA 3, HBD 2, PSA 74.6, QED 0.47
Compound (SMILES): CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O
InChIKey: YJBVHJIKNLBFDX-MQURJEHKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine recombinant COX1 assessed as decrease in formation of PGE2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 45 mins by LC-MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 498.75, ALogP 7.66, HBA 3, HBD 1, PSA 63.6, QED 0.31
Compound (SMILES): CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O
InChIKey: HMMGKOVEOFBCAU-BCDBGHSCSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of recombinant N-terminal His6-tagged human Pin1 using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 30 mins followed by substrate addition measured for 90 secs
Measurement: IC50 = 50360 nM (pChEMBL 4.300000190734863)
Descriptors: MW 512.73, ALogP 6.84, HBA 4, HBD 1, PSA 80.67, QED 0.41
Compound (SMILES): COc1ccc2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)[nH]c2c1
InChIKey: UDKHFRSECDGNEQ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.42, ALogP 3.07, HBA 6, HBD 2, PSA 85.47, QED 0.67
Compound (SMILES): C/C(=N\NC(=S)Nc1cccc(C)c1)c1cccc(N)c1
InChIKey: OBRZQRFSJOTHEY-XDHOZWIPSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.42, ALogP 3.29, HBA 3, HBD 3, PSA 62.44, QED 0.35
Compound (SMILES): C/C(=N\NC(=N)SC1CC(=O)N(c2ccc(Cl)cc2)C1=O)c1cccs1
InChIKey: SEVVLOLBFDLICY-KEBDBYFISA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 406.92, ALogP 3.72, HBA 6, HBD 2, PSA 85.62, QED 0.35
Compound (SMILES): Cc1ccccc1NC(=O)CSC(N)=O
InChIKey: AGIYBDIJVLUNFI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 224.28, ALogP 1.75, HBA 3, HBD 2, PSA 72.19, QED 0.82
Compound (SMILES): Cc1ccnc(Nc2nc(-c3ccc(O)cc3O)cs2)c1
InChIKey: RCNRKQBMFCCLRP-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 299.36, ALogP 3.67, HBA 6, HBD 3, PSA 78.27, QED 0.69
Compound (SMILES): Oc1ccc(-c2csc(Nc3ccccn3)n2)c(O)c1
InChIKey: SUZVYWLDXDAKRD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 285.33, ALogP 3.36, HBA 6, HBD 3, PSA 78.27, QED 0.69
Compound (SMILES): Cc1cccnc1Nc1nc(-c2ccc(O)cc2O)cs1
InChIKey: OTICCPPCQRVHEG-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 299.36, ALogP 3.67, HBA 6, HBD 3, PSA 78.27, QED 0.69
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CCNCc3ccccc3)cc2)nc1
InChIKey: FCDWJNPFPYAKET-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 18.41 nM (pChEMBL 7.739999771118164)
Descriptors: MW 347.42, ALogP 3.31, HBA 4, HBD 2, PSA 77.24, QED 0.61
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CNCCc3ccccc3)cc2)nc1
InChIKey: XPIWSPZHJZLUGI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 347.42, ALogP 3.31, HBA 4, HBD 2, PSA 77.24, QED 0.61
Compound (SMILES): COc1cc2ncc3c(N)nc4c(C)c(N)ccc4c3c2cc1OC
InChIKey: NVINUNQBDNEMSY-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K1
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 334.38, ALogP 3.43, HBA 6, HBD 2, PSA 96.28, QED 0.43
Compound (SMILES): CC(C)=CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C
InChIKey: RWNXMLKAIWDHLU-GOSISDBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 in Caco-2 cells by fluorescene assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 450.54, ALogP 1.67, HBA 9, HBD 1, PSA 108.15, QED 0.45
Compound (SMILES): CC(C)=CCn1c(N2CCC[C@H](N)C2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C
InChIKey: RWNXMLKAIWDHLU-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of M2 receptor (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 450.54, ALogP 1.67, HBA 9, HBD 1, PSA 108.15, QED 0.45
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIKey: LTXREWYXXSTFRX-QGZVFWFLSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 12346.1 nM (pChEMBL 4.909999847412109)
Descriptors: MW 472.55, ALogP 1.15, HBA 10, HBD 1, PSA 116.86, QED 0.44
Compound (SMILES): CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1ccc(SC)cc1
InChIKey: DYUSEVKSEDICGM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to human NET
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 396.56, ALogP 3.99, HBA 5, HBD 1, PSA 33.73, QED 0.57
Compound (SMILES): CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1ccc(SC)c(C)c1
InChIKey: KUYNMYBNRQCGCC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to human DAT
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 410.58, ALogP 4.3, HBA 5, HBD 1, PSA 33.73, QED 0.54
Compound (SMILES): CNCc1cc(C#CCCN2CCC(F)CC2)ccc1Oc1ccc(SC)cc1
InChIKey: YKCOYIKIANOWTN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 412.57, ALogP 5.1, HBA 4, HBD 1, PSA 24.5, QED 0.51
Compound (SMILES): CNCc1cc(C#CCCN(C)C2CC2)ccc1Oc1ccc(SC)cc1
InChIKey: FWJKAQILVAFVQQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to human DAT
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 380.56, ALogP 4.76, HBA 4, HBD 1, PSA 24.5, QED 0.53
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCOC(=O)NCCCCO
InChIKey: KJXOYJXMFGXDRR-QGZVFWFLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.54, ALogP 0.28, HBA 10, HBD 4, PSA 166.51, QED 0.29
Compound (SMILES): CCN(CC)CCCOc1cc2c(cn1)C(c1ccc(Cl)c(Cl)c1)CN(C)C2
InChIKey: KVVJWXBYIMMQTR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 422.4, ALogP 5.08, HBA 4, HBD 0, PSA 28.6, QED 0.56
Compound (SMILES): C(#Cc1cccc(CN2CCOCC2)c1)CCN1CCCCC1
InChIKey: HDRIBIYPLKZUDQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 1.175 nM (pChEMBL 8.930000305175781)
Descriptors: MW 312.46, ALogP 2.75, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1C(=O)NC(C(=O)O)C(=O)CF
InChIKey: SIQQBFWEHZXLAO-XJDOXCRVSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of human caspase 8
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 487.48, ALogP 2.3, HBA 6, HBD 4, PSA 150.9, QED 0.36
Compound (SMILES): Cc1c[nH]c(=O)c(CCCCNC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)n1
InChIKey: JBAQDPIFUIUCNE-KRWDZBQOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.47, ALogP 1.41, HBA 5, HBD 4, PSA 121.1, QED 0.52
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCc1[nH]c(=O)cnc1C
InChIKey: WHUBOKOSZQHFMF-KRWDZBQOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor in mouse vas deferens
Measurement: Kd > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 372.47, ALogP 1.41, HBA 5, HBD 4, PSA 121.1, QED 0.52
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCc1nc(C)c(C)[nH]c1=O
InChIKey: TWSRDAXUNZOGLO-SFHVURJKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor in mouse vas deferens
Measurement: Kd = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 386.5, ALogP 1.72, HBA 5, HBD 4, PSA 121.1, QED 0.51
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCc1[nH]c(=O)c(C)nc1C
InChIKey: DTNHVTPFYKNWRV-SFHVURJKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor in mouse vas deferens
Measurement: Kd = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 386.5, ALogP 1.72, HBA 5, HBD 4, PSA 121.1, QED 0.51
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCc1nc(C)c(C)[nH]c1=O
InChIKey: HWDRXUZQHRTTNY-KRWDZBQOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.47, ALogP 1.33, HBA 5, HBD 4, PSA 121.1, QED 0.55
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCc1nc(C)c(C)[nH]c1=O
InChIKey: PIBSPZBPWRXUQW-INIZCTEOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.44, ALogP 0.94, HBA 5, HBD 4, PSA 121.1, QED 0.61
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCc1nc(C)c(C)[nH]c1=O
InChIKey: WDZPUCTUFBNLJB-HNNXBMFYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.42, ALogP 0.9, HBA 5, HBD 4, PSA 121.1, QED 0.64
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCc1nc(C)c(Cc2ccccc2)[nH]c1=O
InChIKey: JEGWUGKGNRTWAQ-QFIPXVFZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.57, ALogP 2.61, HBA 5, HBD 4, PSA 121.1, QED 0.38
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCc1nc(C)c(Cc2ccccc2)[nH]c1=O
InChIKey: PGAGKGJAPYCCML-QHCPKHFHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.59, ALogP 3, HBA 5, HBD 4, PSA 121.1, QED 0.35
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCc1nc(C)c(CCc2ccccc2)[nH]c1=O
InChIKey: RMDHBUSXNKWAQY-QHCPKHFHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor in mouse vas deferens
Measurement: Kd = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 462.59, ALogP 2.8, HBA 5, HBD 4, PSA 121.1, QED 0.35
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCc1nc(C)c(CCc2ccccc2)[nH]c1=O
InChIKey: WWIITMRTVKXCDD-DEOSSOPVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.62, ALogP 3.19, HBA 5, HBD 4, PSA 121.1, QED 0.32
Compound (SMILES): Cc1cccc(C)c1Cc1[nH]c(=O)c(CCCCNC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc1C
InChIKey: PFRMPRUILAXAIG-VWLOTQADSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor in mouse vas deferens
Measurement: Kd = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 490.65, ALogP 3.62, HBA 5, HBD 4, PSA 121.1, QED 0.32
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3ccc(C(F)(F)F)cc3)c2)ccc1OC(C)(C)C(=O)O
InChIKey: RLTVFWLIKGNVBV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 487.47, ALogP 5.98, HBA 4, HBD 2, PSA 84.86, QED 0.41
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3ccc(C(F)(F)F)cc3C)c2)ccc1OC(C)(C)C(=O)O
InChIKey: LOJORHPOXAEPAJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 501.5, ALogP 6.29, HBA 4, HBD 2, PSA 84.86, QED 0.38
Compound (SMILES): CCc1cc(C(F)(F)F)ccc1C(=O)NCc1cccc(Oc2ccc(OC(C)(C)C(=O)O)c(C)c2)c1
InChIKey: BVFYJVGNRKVVMI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 515.53, ALogP 6.54, HBA 4, HBD 2, PSA 84.86, QED 0.34
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3ccc(C(F)(F)F)cc3Cl)c2)ccc1OC(C)(C)C(=O)O
InChIKey: VSZYTEINNZOPPZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 521.92, ALogP 6.63, HBA 4, HBD 2, PSA 84.86, QED 0.35
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3ccc(C(F)(F)F)cc3F)c2)ccc1OC(C)(C)C(=O)O
InChIKey: HSTVLXWZJQXEFX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 505.46, ALogP 6.12, HBA 4, HBD 2, PSA 84.86, QED 0.36
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3ccc(C(F)(F)F)cc3Br)c2)ccc1OC(C)(C)C(=O)O
InChIKey: CTYVDIYMCVWPJJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 566.37, ALogP 6.74, HBA 4, HBD 2, PSA 84.86, QED 0.32
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3ccc(C(F)(F)F)cc3C(F)(F)F)c2)ccc1OC(C)(C)C(=O)O
InChIKey: SOKGUCREKPAHNX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 555.47, ALogP 7, HBA 4, HBD 2, PSA 84.86, QED 0.29
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3ccc(C(F)(F)F)cc3Oc3ccccc3)c2)ccc1OC(C)(C)C(=O)O
InChIKey: KJSHBUOTUBSIJB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 579.57, ALogP 7.77, HBA 5, HBD 2, PSA 94.09, QED 0.2
Compound (SMILES): COc1cc(C(F)(F)F)ccc1C(=O)NCc1cccc(Oc2ccc(OC(C)(C)C(=O)O)c(C)c2)c1
InChIKey: ZLJFPKMNDWYDBS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 517.5, ALogP 5.99, HBA 5, HBD 2, PSA 94.09, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)NCc2cccc(Oc3ccc(OC(C)(C)C(=O)O)c(C)c3)c2)c(C)c1
InChIKey: FGPOTUPYQZSXAV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 447.53, ALogP 5.58, HBA 4, HBD 2, PSA 84.86, QED 0.47
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3ccc(Cl)cc3C)c2)ccc1OC(C)(C)C(=O)O
InChIKey: QNZSBQPWPIGOBL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 467.95, ALogP 5.92, HBA 4, HBD 2, PSA 84.86, QED 0.43
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3ccc(OC(F)(F)F)cc3C)c2)ccc1OC(C)(C)C(=O)O
InChIKey: PMPUQJLQCPEQEM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 517.5, ALogP 6.17, HBA 5, HBD 2, PSA 94.09, QED 0.35
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(Oc3ccc(OC(C)(C)C(=O)O)c(C)c3)c2)c(C)c1
InChIKey: JXSFJFACNMJREK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 463.53, ALogP 5.28, HBA 5, HBD 2, PSA 94.09, QED 0.45
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3ccccc3C)c2)ccc1OC(C)(C)C(=O)O
InChIKey: LVTFMCYHAXZDHY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 433.5, ALogP 5.27, HBA 4, HBD 2, PSA 84.86, QED 0.51
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc(C(F)(F)F)cc2F)cc1Oc1ccc(OC(C)(C)C(=O)O)c(C)c1
InChIKey: DAATXYRCHMUOOY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 519.49, ALogP 6.43, HBA 4, HBD 2, PSA 84.86, QED 0.34
Compound (SMILES): Cc1cc(CNC(=O)c2ccc(C(F)(F)F)cc2F)cc(Oc2ccc(OC(C)(C)C(=O)O)c(C)c2)c1
InChIKey: LJWSDVCKSQBSFM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 519.49, ALogP 6.43, HBA 4, HBD 2, PSA 84.86, QED 0.34
Compound (SMILES): Cc1ccc(Oc2ccc(OC(C)(C)C(=O)O)c(C)c2)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIKey: SRVDNSQKPDOZJT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 519.49, ALogP 6.43, HBA 4, HBD 2, PSA 84.86, QED 0.34
Compound (SMILES): Cc1cc(Oc2cc(F)cc(CNC(=O)c3ccc(C(F)(F)F)cc3F)c2)ccc1OC(C)(C)C(=O)O
InChIKey: DKIFKNHRBFRHBV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 523.45, ALogP 6.26, HBA 4, HBD 2, PSA 84.86, QED 0.34
Compound (SMILES): Cc1cc(Oc2ccc(F)c(CNC(=O)c3ccc(C(F)(F)F)cc3F)c2)ccc1OC(C)(C)C(=O)O
InChIKey: HNESZXCOTZCFMK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 523.45, ALogP 6.26, HBA 4, HBD 2, PSA 84.86, QED 0.34
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3ccc(C(F)(F)F)cc3C)c2)ccc1CCC(=O)O
InChIKey: SWUZQDVMRRMTCS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 471.48, ALogP 6.06, HBA 3, HBD 2, PSA 75.63, QED 0.42
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3cc4c(Cl)cccc4[nH]3)c2)ccc1CCC(=O)O
InChIKey: NXOVPNGYQKFFLP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 462.93, ALogP 5.87, HBA 3, HBD 3, PSA 91.42, QED 0.31
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3cc4cc(Cl)ccc4[nH]3)c2)ccc1CCC(=O)O
InChIKey: CVKRLGZUCIHMHK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 462.93, ALogP 5.87, HBA 3, HBD 3, PSA 91.42, QED 0.31
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3cc4ccc(Cl)cc4[nH]3)c2)ccc1CCC(=O)O
InChIKey: HCQZMPXPNBXDCK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 462.93, ALogP 5.87, HBA 3, HBD 3, PSA 91.42, QED 0.31
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3cc4cc(Br)ccc4[nH]3)c2)ccc1CCC(=O)O
InChIKey: IKOKYJMUUWLNCK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 507.38, ALogP 5.98, HBA 3, HBD 3, PSA 91.42, QED 0.27
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3cc4cccc(Br)c4[nH]3)c2)ccc1CCC(=O)O
InChIKey: UWORFOWXVNUTEY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 507.38, ALogP 5.98, HBA 3, HBD 3, PSA 91.42, QED 0.27
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3cc4cc(Cl)c(Cl)cc4[nH]3)c2)ccc1CCC(=O)O
InChIKey: DCPNQRIWTPRDLD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 497.38, ALogP 6.52, HBA 3, HBD 3, PSA 91.42, QED 0.26
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3cc4cc(Cl)ccc4n3C)c2)ccc1CCC(=O)O
InChIKey: LCOLZKUTZKYABX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 476.96, ALogP 5.88, HBA 4, HBD 2, PSA 80.56, QED 0.33
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3[nH]c4ccc(Cl)cc4c3C)c2)ccc1CCC(=O)O
InChIKey: RNGBTTOZWKPKDI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 476.96, ALogP 6.18, HBA 3, HBD 3, PSA 91.42, QED 0.28
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3c(C)c4cc(Cl)ccc4n3C)c2)ccc1CCC(=O)O
InChIKey: SYVYIPUEDUCDLG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 490.99, ALogP 6.19, HBA 4, HBD 2, PSA 80.56, QED 0.31
Compound (SMILES): CCc1cc(Oc2cc(F)cc([C@@H](C)NC(=O)c3c(C)c4cc(Cl)ccc4n3C)c2)ccc1CCC(=O)O
InChIKey: OLSUHVQNYCQQTK-GOSISDBHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 537.03, ALogP 7.14, HBA 4, HBD 2, PSA 80.56, QED 0.24
Compound (SMILES): CCc1cc(Oc2cc(F)cc([C@@H](C)NC(=O)c3sc4ccc(Cl)cc4c3C)c2)ccc1CCC(=O)O
InChIKey: WQCJKMGDGUHOFD-QGZVFWFLSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 540.06, ALogP 7.87, HBA 4, HBD 2, PSA 75.63, QED 0.23
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1
InChIKey: XNSAINXGIQZQOO-SRVKXCTJSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Ability to bind thyroliberin endocrine receptor (TRH-R) using AtT-20 mouse pituitary tumor cells.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 362.39, ALogP -1.81, HBA 5, HBD 4, PSA 150.28, QED 0.47
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccc(Oc4ccccc4)cc3)C2=O)cc1
InChIKey: MAKLPSKEADWFJA-STZFKDTASA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human T cell protein-tyrosine phosphatase
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 431.47, ALogP 5.41, HBA 5, HBD 1, PSA 83.91, QED 0.53
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccc(OCc4ccccc4)cc3)C2=O)cc1
InChIKey: BCWFPQLVRPXRGU-HMAPJEAMSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P40347
Assay: Inhibition of Saccharomyces cerevisiae low molecular weight Protein-tyrosine phosphatase Ltp1
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 445.5, ALogP 5.2, HBA 5, HBD 1, PSA 83.91, QED 0.5
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(N)=O
InChIKey: ADNPLDHMAVUMIW-CUZNLEPHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against human wild type NK1 receptor expressed in CHO cells, using [125]SP as radioligand.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1347.66
Compound (SMILES): O=C(O)CCC(=O)c1ccc2c(c1)OCCO2
InChIKey: LMDXEMFSAHAGGP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 236.22, ALogP 1.51, HBA 4, HBD 1, PSA 72.83, QED 0.8
Compound (SMILES): CCCCCC/C=C(\CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC
InChIKey: QROXNPLBULDOSL-QGRTWZNFSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 428.53, ALogP 2.73, HBA 4, HBD 5, PSA 123.32, QED 0.15
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)/C(=C/CCc1ccccc1)CC(=O)NO
InChIKey: RTWRPNRMLWESPM-VLBBBODESA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 53100 nM (pChEMBL 4.28000020980835)
Descriptors: MW 448.52, ALogP 2.4, HBA 4, HBD 5, PSA 123.32, QED 0.19
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)N2CCCC2=O)CC1
InChIKey: GWQJQMUYAJRYAV-AZGAKELHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Binding affinity to C57BL/6J mouse MC4 receptor
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 565.08, ALogP 5.29, HBA 4, HBD 1, PSA 69.88, QED 0.47
Compound (SMILES): C/C=C/C=C(\CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC
InChIKey: BBUFBPSZYHVWGA-RSKCKNFOSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 913 nM (pChEMBL 6.039999961853027)
Descriptors: MW 384.44, ALogP 1.34, HBA 4, HBD 5, PSA 123.32, QED 0.2
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)/C(=C/C=C/c1ccccc1)CC(=O)NO
InChIKey: FNYMWMSAYUTPPB-IJULCPIYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 446.51, ALogP 2.48, HBA 4, HBD 5, PSA 123.32, QED 0.15
Compound (SMILES): O=C(O)COc1c(O)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OCc1ccc(C(F)(F)F)cc1
InChIKey: QHFIVRUGDPOWOS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP-1 catalytic domain after 10 mins
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 554.36, ALogP 7.16, HBA 4, HBD 2, PSA 75.99, QED 0.3
Compound (SMILES): NC1CCC(CC2CCC(N(C/C(Cl)=C/c3ccccc3)C(=O)CCCc3c[nH]c4ccccc34)CC2)CC1
InChIKey: CRXBLMIVMQUQBT-IADYIPOJSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 546.2, ALogP 8.07, HBA 2, HBD 2, PSA 62.12, QED 0.27
Compound (SMILES): Cc1n[nH]c(O)c1C(c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1)c1c(C)n[nH]c1O
InChIKey: BYBCGGBFIRCZOR-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 428.83, ALogP 3.95, HBA 6, HBD 5, PSA 148.26, QED 0.32
Compound (SMILES): COc1ccccc1/C=C/CN(C(=O)CCCc1c[nH]c2ccccc12)C1CCC(CC2CCC(N)CC2)CC1
InChIKey: PKEDTJCBPAOIAW-JXMROGBWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 541.78, ALogP 7.51, HBA 3, HBD 2, PSA 71.35, QED 0.26
Compound (SMILES): COc1cc(O)ccc1/C=C/CN(C(=O)CCCc1c[nH]c2ccccc12)C1CCC(CC2CCC(N)CC2)CC1
InChIKey: IZYHZKBKUWLBPO-FNORWQNLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 557.78, ALogP 7.21, HBA 4, HBD 3, PSA 91.58, QED 0.23
Compound (SMILES): NC1CCC(CC2CCC(N(Cc3ccncc3)C(=O)CCCc3c[nH]c4ccccc34)CC2)CC1
InChIKey: KDIQFUMLEPFRNV-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 486.7, ALogP 6.38, HBA 3, HBD 2, PSA 75.01, QED 0.37
Compound (SMILES): COc1cc(Cl)c(CN(C(=O)CCCc2c[nH]c3ccccc23)C2CCC(CC3CCC(N)CC3)CC2)cc1OC
InChIKey: CAGGFSBFLDCAIQ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 580.21, ALogP 7.66, HBA 4, HBD 2, PSA 80.58, QED 0.24
Compound (SMILES): N#Cc1ccc(CN(C(=O)CCCc2c[nH]c3ccccc23)C2CCC(CC3CCC(N)CC3)CC2)cc1
InChIKey: PMAJNVPVYOIUQZ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 510.73, ALogP 6.86, HBA 3, HBD 2, PSA 85.91, QED 0.33
Compound (SMILES): C=C(Br)CN(C(=O)CCCc1c[nH]c2ccccc12)C1CCC(CC2CCC(N)CC2)CC1
InChIKey: RYCWICTVUONLAS-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 514.55, ALogP 6.69, HBA 2, HBD 2, PSA 62.12, QED 0.39
Compound (SMILES): NC1CCC(CC2CCC(N(C/C(Cl)=C/c3ccccc3)C(=O)COc3ccc4ccccc4c3)CC2)CC1
InChIKey: IKCCMERSPGFYKB-OFWBYEQRSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 545.17, ALogP 7.79, HBA 3, HBD 1, PSA 55.56, QED 0.3
Compound (SMILES): NC1CCC(CC2CCC(N(Cc3ccccc3)C(=O)CCCc3c[nH]c4ccccc34)CC2)CC1
InChIKey: JNXWMNOPMMPNFU-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 485.72, ALogP 6.99, HBA 2, HBD 2, PSA 62.12, QED 0.34
Compound (SMILES): CCc1cccc(C)c1CNc1cc(C(N)=O)cn2c(C)c(C)nc12
InChIKey: IDSZXCFCCNVXER-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 336.44, ALogP 3.53, HBA 4, HBD 2, PSA 72.42, QED 0.75
Compound (SMILES): CC1(CC(O)(Cn2ccc(=O)c3ccccc32)C(F)(F)F)CCCc2ccccc21
InChIKey: BGJFZAXJWZHLTP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by MMTV transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 415.46, ALogP 4.98, HBA 3, HBD 1, PSA 42.23, QED 0.65
Compound (SMILES): CCC1(CC(O)(Cc2cc3ccccc3[nH]2)C(F)(F)F)CCCc2ccccc21
InChIKey: YTXMUOSDKIUWKU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 401.47, ALogP 6.08, HBA 1, HBD 2, PSA 36.02, QED 0.53
Compound (SMILES): CCC1(CC(O)(Cc2cc3c(C)cc(C#N)cc3[nH]2)C(F)(F)F)CCCc2ccccc21
InChIKey: REOSGJSLYJEKCA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by MMTV transactivation assay
Measurement: EC50 = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 440.51, ALogP 6.26, HBA 2, HBD 2, PSA 59.81, QED 0.49
Compound (SMILES): CCC1(CC(O)(Cc2cc3ccncc3[nH]2)C(F)(F)F)CCCc2ccccc21
InChIKey: LKWHUBUSWATGLU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by MMTV transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 402.46, ALogP 5.47, HBA 2, HBD 2, PSA 48.91, QED 0.59
Compound (SMILES): CCC1(CC(O)(Cc2ccnc3ccccc23)C(F)(F)F)CCCc2ccccc21
InChIKey: AKRFUARLUXZAGZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 413.48, ALogP 6.15, HBA 2, HBD 1, PSA 33.12, QED 0.54
Compound (SMILES): O=C(N[C@H]1C[C@H](CO)C[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1
InChIKey: LWARIAPUYJUPKK-JCGIZDLHSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human Plasmin
Measurement: Ki > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 471.97, ALogP 2.85, HBA 6, HBD 3, PSA 100.43, QED 0.51
Compound (SMILES): O=C(N[C@H]1C[C@H](C(=O)O)C[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1
InChIKey: YCMDRFHFKJJFQF-BHYGNILZSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human Plasmin
Measurement: Ki > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 485.95, ALogP 2.94, HBA 6, HBD 3, PSA 117.5, QED 0.5
Compound (SMILES): CC1(CC(O)(Cc2ccnc3ccccc23)C(F)(F)F)CCCc2ccccc21
InChIKey: XULBSIKQABBRCP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by MMTV transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.46, ALogP 5.76, HBA 2, HBD 1, PSA 33.12, QED 0.61
Compound (SMILES): O=C(N[C@H]1COC[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1
InChIKey: YGGDWBZARHRUFI-JKSUJKDBSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tissue plasminogen activator
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 443.91, ALogP 2.48, HBA 6, HBD 2, PSA 89.43, QED 0.63
Compound (SMILES): CC(=O)N1C[C@H](NC(=O)c2ccc(-n3ccccc3=O)cc2)[C@H](NC(=O)c2ccc(Cl)s2)C1
InChIKey: UBBAAVPYXDEHOX-ZWKOTPCHSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human Plasmin
Measurement: Ki > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 484.97, ALogP 2.31, HBA 6, HBD 2, PSA 100.51, QED 0.58