lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(CCc1ccc(O)cc1)OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: TXVBBLNFLUZGIT-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Evaluated against recombinant human Protein kinase C epsilon
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 466.44, ALogP 3.62, HBA 8, HBD 5, PSA 161.59, QED 0.25
Compound (SMILES): CS(=O)(=O)NC(COC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)Cc1ccc(O)cc1
InChIKey: WMWXMWABKUQJNC-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Evaluated against recombinant human Protein kinase C epsilon
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 545.52, ALogP 1.76, HBA 10, HBD 6, PSA 207.76, QED 0.16
Compound (SMILES): O=C(OC[C@@H](Cc1ccc(O)cc1)NS(=O)(=O)c1ccccc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: PQWWKDOKHDWZBH-LJQANCHMSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Evaluated against recombinant human Protein kinase C epsilon
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 607.59, ALogP 3.18, HBA 10, HBD 6, PSA 207.76, QED 0.11
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1
InChIKey: BHLXTPHDSZUFHR-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of human recombinant sPLA2 G1B
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 380.4, ALogP 2.38, HBA 5, HBD 2, PSA 111.62, QED 0.46
Compound (SMILES): O=C1COc2cc(CN3CCN(c4ccc(Cl)cc4)CC3)ccc2N1
InChIKey: UFFHNEZNXKJHFB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at Dopamine receptor D3 in CHO cells by radioligand displacement.
Measurement: Ki = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 357.84, ALogP 2.99, HBA 4, HBD 1, PSA 44.81, QED 0.92
Compound (SMILES): C#CCN(C)C(C)Cc1cccc(OC(=O)N(C)CCCCCC)c1
InChIKey: YNBUJXJHKVCTQX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte acetylcholinesterase using acetylthiocholine as substrate preincubated for 60 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 344.5, ALogP 4.19, HBA 3, HBD 0, PSA 32.78, QED 0.47
Compound (SMILES): O=C(OC[C@H](Cc1ccc(O)cc1)NS(=O)(=O)c1ccccc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: PQWWKDOKHDWZBH-IBGZPJMESA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Evaluated against recombinant human Protein kinase C epsilon
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 607.59, ALogP 3.18, HBA 10, HBD 6, PSA 207.76, QED 0.11
Compound (SMILES): O=C(OCC(Cc1ccc(O)cc1)NS(=O)(=O)c1ccc2ccccc2c1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: CHWIXPJSXKQFCT-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Evaluated against recombinant human Protein kinase C epsilon
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 657.65, ALogP 4.34, HBA 10, HBD 6, PSA 207.76, QED 0.09
Compound (SMILES): CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O
InChIKey: FAEKWTJYAYMJKF-QHCPKHFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human NR3C1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.6, ALogP 5.22, HBA 4, HBD 2, PSA 78.87, QED 0.52
Compound (SMILES): Cc1cccc(C)c1OC[C@H](C)N
InChIKey: VLPIATFUUWWMKC-JTQLQIEISA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 179.26, ALogP 2.03, HBA 2, HBD 1, PSA 35.25, QED 0.77
Compound (SMILES): O=C(NC(COC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)Cc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: VPEJFQOFLQHCIE-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Evaluated against recombinant human Protein kinase C epsilon
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 587.54, ALogP 3.34, HBA 10, HBD 7, PSA 210.92, QED 0.11
Compound (SMILES): CN(C)C(COC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)Cc1ccc(O)cc1
InChIKey: WQSCDMQTCWOCID-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Evaluated against recombinant human Protein kinase C epsilon
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 495.48, ALogP 2.77, HBA 9, HBD 5, PSA 164.83, QED 0.22
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC[C@@H](OC(=O)c3cc(O)c(C(=O)c4c(O)cccc4C(=O)O)c(O)c3)[C@H](NC(=O)c3ccc(O)cc3)C2)cc1
InChIKey: HYMQDYSTAVHSCZ-VAVYLYDRSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Evaluated against recombinant human Protein kinase C epsilon
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 704.71, ALogP 3.56, HBA 11, HBD 6, PSA 228.07, QED 0.11
Compound (SMILES): COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)OC[C@@H](Cc2ccc(O)cc2)NS(=O)(=O)c2ccccc2)cc1O
InChIKey: QYEKPILGAVXHQH-HXUWFJFHSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Evaluated against recombinant human Protein kinase C epsilon
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 621.62, ALogP 3.27, HBA 11, HBD 5, PSA 196.76, QED 0.12
Compound (SMILES): O=C(OCC(COc1ccc(O)cc1)NS(=O)(=O)c1ccccc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: ZMNWXCJLFBVMEJ-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Evaluated against recombinant human Protein kinase C epsilon
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 623.59, ALogP 3.02, HBA 11, HBD 6, PSA 216.99, QED 0.1
Compound (SMILES): O=C(OCC(NS(=O)(=O)c1ccccc1)c1ccc(O)cc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: VMKYWYSMWRGVAG-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Evaluated against recombinant human Protein kinase C epsilon
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 593.57, ALogP 3.31, HBA 10, HBD 6, PSA 207.76, QED 0.12
Compound (SMILES): O=C(OCCCCc1ccc(O)cc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: ORVUCMUEXPKXML-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Evaluated against recombinant human Protein kinase C epsilon
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 466.44, ALogP 3.62, HBA 8, HBD 5, PSA 161.59, QED 0.18
Compound (SMILES): O=C(O)CC(Cc1ccccc1)C(=O)O
InChIKey: GTOFKXZQQDSVFH-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human recombinant carboxypeptidase B expressed in Pichia pastoris system
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 208.21, ALogP 1.4, HBA 2, HBD 2, PSA 74.6, QED 0.77
Compound (SMILES): CCc1c(C#N)cc2ccccc2c1C(=O)N(C)C[C@@H](CCN1CCC(c2ccccc2[S@+](C)[O-])CC1)c1ccc(Cl)c(Cl)c1
InChIKey: NSRJRZGIVAVYNI-UDKJZQBVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: In vitro binding affinity towards human Tachykinin receptor 2 was determined by using [125I]NKA as a radioligand
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 660.71, ALogP 8.44, HBA 4, HBD 0, PSA 70.4, QED 0.16
Compound (SMILES): O=c1oc2ccccc2cc1O
InChIKey: MJKVTPMWOKAVMS-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant N-terminal His-tagged DAO expressed in Escherichia coli BL21(DE3) using D-serine as substrate by colorimetric assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 162.14, ALogP 1.5, HBA 3, HBD 1, PSA 50.44, QED 0.6
Compound (SMILES): CC(=O)c1cc2ccccc2oc1=O
InChIKey: CSPIFKKOBWYOEX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 151.8 nM (pChEMBL 6.820000171661377)
Descriptors: MW 188.18, ALogP 2, HBA 3, HBD 0, PSA 47.28, QED 0.51
Compound (SMILES): CC1=C(/C=C/C#Cc2ccc(C(=O)O)cc2)C(C)(C)CCC1
InChIKey: BNVDMMYUHOFRII-WEVVVXLNSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transcriptional activation of retinoic acid receptor RAR alpha
Measurement: EC50 = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 294.39, ALogP 4.82, HBA 1, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): O=C(OCCCc1ccc(O)cc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: DWKWEQIKOVHMQW-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Evaluated against recombinant human Protein kinase C epsilon
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 452.42, ALogP 3.23, HBA 8, HBD 5, PSA 161.59, QED 0.2
Compound (SMILES): COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)OCCCc2ccc(O)cc2)cc1O
InChIKey: PEHFMYWGWHPKOC-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Evaluated against recombinant human Protein kinase C epsilon
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 466.44, ALogP 3.32, HBA 9, HBD 4, PSA 150.59, QED 0.22
Compound (SMILES): COC(=O)/C=C/c1ccc(O)cc1
InChIKey: NITWSHWHQAQBAW-QPJJXVBHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 178.19, ALogP 1.58, HBA 3, HBD 1, PSA 46.53, QED 0.55
Compound (SMILES): CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O
InChIKey: XWXYUMMDTVBTOU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 317.22, ALogP 2.45, HBA 4, HBD 1, PSA 92.55, QED 0.51
Compound (SMILES): CNCC#Cc1cccnc1
InChIKey: NTEDXDYFBMNKGE-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 146.19, ALogP 0.65, HBA 2, HBD 1, PSA 24.92, QED 0.59
Compound (SMILES): O=C(OCCc1ccccc1)c1cc(O)c(O)c(O)c1
InChIKey: UHPALUGVFOSLRU-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 274.27, ALogP 2.2, HBA 5, HBD 3, PSA 86.99, QED 0.59
Compound (SMILES): CNC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: CAAOWRJNPRFDJE-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity for recombinant human Alpha-2C adrenergic receptor using [3H]rauwolscine as radioligand.
Measurement: Ki = 2244 nM (pChEMBL 5.650000095367432)
Descriptors: MW 589.69, ALogP 3.29, HBA 8, HBD 3, PSA 142.91, QED 0.17
Compound (SMILES): C#CCN(C)C(C)Cc1cccc(OC(=O)N(C)CC)c1
InChIKey: YOOMCQRTUQTUJB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Displacement of 14C-5-hydroxytryptamine creatinine disulfate from MAO-A (unknown origin) preincubated for 60 mins followed by substrate addition measured after 30 mins in presence of selegiline by liquid scintillation counting method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 288.39, ALogP 2.63, HBA 3, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): Cc1cccc2c(O)nc(-c3ccc(C(F)(F)F)cc3)nc12
InChIKey: GDPZGQDEZJRADO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human tankyrase1 after 30 mins by spectrophotometry
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 304.27, ALogP 4.33, HBA 3, HBD 1, PSA 46.01, QED 0.73
Compound (SMILES): NCc1ccccc1-n1nc(C(F)(F)F)cc1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1F
InChIKey: TYPXEIGMGZWOGB-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Tested in vitro for inhibition of human activated protein C
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 533.51, ALogP 4.06, HBA 6, HBD 3, PSA 133.1, QED 0.32
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-n5cccc5)cc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: AQPCHMHRVHPFAE-NVSKSXHLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Antagonist activity on agonist stimulated [35S]GTP-gamma-S, binding in guinea pig caudate membranes (10 uM U69,593 as the agonist ligand for kappa-receptor)
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 441.53, ALogP 3.28, HBA 6, HBD 2, PSA 70.75, QED 0.65
Compound (SMILES): O=C1NCc2c3c(c4[nH]c5ccccc5c4c21)Cc1ccccc1-3
InChIKey: ABMSAGZBJYEZGT-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 310.36, ALogP 4.14, HBA 1, HBD 2, PSA 44.89, QED 0.44
Compound (SMILES): CN1CCCC(C)(c2cccc(O)c2)C1
InChIKey: IBRMGIQKMQEATN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Mu2 opioid receptor affinity against the receptor site model site 2 (mu2) by using the curve-fitting program LIGAND
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 205.3, ALogP 2.38, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): CC1(c2cccc(O)c2)CCCN(CC2CC2)C1
InChIKey: BFJGDYASFRFDRK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Mu2 opioid receptor affinity against the receptor site model site 2 (mu2) by using the curve-fitting program LIGAND
Measurement: Kd = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 245.37, ALogP 3.16, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): C=CCN1CCCC(C)(c2cccc(O)c2)C1
InChIKey: PDNXCHZQJQBVIV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Mu2 opioid receptor affinity against the receptor site model site 2 (mu2) by using the curve-fitting program LIGAND
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 231.34, ALogP 2.93, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): O=C(/C=C/C(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: AJIAOWVCYKDFGH-KBJNHENKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory activity in stimulating [35S]-GTP-gamma S binding mediated by the Opioid receptor mu 1 in chinese Hamster Ovary (CHO) cell membranes was determined
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 702.98, ALogP 8.47, HBA 6, HBD 0, PSA 59.08, QED 0.16
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1-c1ccccc1
InChIKey: KFJOAXDOAYZVOY-UHFFFAOYSA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Homo sapiens
UniProt: P39877
Assay: Inhibition of human group V PLA2 in [3H]oleate-labeled Escherichia coli membrane by radiometric assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 442.47, ALogP 3.8, HBA 5, HBD 2, PSA 111.62, QED 0.32
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1
InChIKey: FBGWHCFPQBQYNU-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human recombinant sPLA2 G2A
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 366.37, ALogP 2.13, HBA 5, HBD 2, PSA 111.62, QED 0.49
Compound (SMILES): O=C(NCCOC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: AGFZKGRTVAVKSP-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Evaluated against recombinant human Protein kinase C eta
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 481.41, ALogP 2.02, HBA 9, HBD 6, PSA 190.69, QED 0.16
Compound (SMILES): Nc1cc2nc3ccccc3oc-2cc1=O
InChIKey: RDJXPXHQENRCNG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 212.21, ALogP 1.88, HBA 4, HBD 1, PSA 69.12, QED 0.46
Compound (SMILES): O=C(OCC(Cc1ccc(O)cc1)NS(=O)(=O)c1ccccc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: PQWWKDOKHDWZBH-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Evaluated against recombinant human Protein kinase C eta
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 607.59, ALogP 3.18, HBA 10, HBD 6, PSA 207.76, QED 0.11
Compound (SMILES): CC(CCc1ccc(O)cc1)OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: TXVBBLNFLUZGIT-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Evaluated against recombinant human Protein kinase C eta
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 466.44, ALogP 3.62, HBA 8, HBD 5, PSA 161.59, QED 0.25
Compound (SMILES): CS(=O)(=O)NC(COC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)Cc1ccc(O)cc1
InChIKey: WMWXMWABKUQJNC-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Evaluated against recombinant human Protein kinase C eta
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 545.52, ALogP 1.76, HBA 10, HBD 6, PSA 207.76, QED 0.16
Compound (SMILES): O=C(OC[C@@H](Cc1ccc(O)cc1)NS(=O)(=O)c1ccccc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: PQWWKDOKHDWZBH-LJQANCHMSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Evaluated against recombinant human Protein kinase C eta
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 607.59, ALogP 3.18, HBA 10, HBD 6, PSA 207.76, QED 0.11
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1
InChIKey: BHLXTPHDSZUFHR-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0Y2
Assay: Inhibition of mouse recombinant sPLA2 G1B
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 380.4, ALogP 2.38, HBA 5, HBD 2, PSA 111.62, QED 0.46
Compound (SMILES): O=C1COc2cc(CN3CCN(c4ccc(Cl)cc4)CC3)ccc2N1
InChIKey: UFFHNEZNXKJHFB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at Dopamine receptor D2 in CHO cells by radioligand displacement.
Measurement: Ki = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 357.84, ALogP 2.99, HBA 4, HBD 1, PSA 44.81, QED 0.92
Compound (SMILES): C#CCN(C)C(C)Cc1cccc(OC(=O)N(C)CCCCCC)c1
InChIKey: YNBUJXJHKVCTQX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte acetylcholinesterase using acetylthiocholine as substrate preincubated for 60 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 344.5, ALogP 4.19, HBA 3, HBD 0, PSA 32.78, QED 0.47
Compound (SMILES): O=C(OC[C@H](Cc1ccc(O)cc1)NS(=O)(=O)c1ccccc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: PQWWKDOKHDWZBH-IBGZPJMESA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Evaluated against recombinant human Protein kinase C eta
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 607.59, ALogP 3.18, HBA 10, HBD 6, PSA 207.76, QED 0.11
Compound (SMILES): O=C(OCC(Cc1ccc(O)cc1)NS(=O)(=O)c1ccc2ccccc2c1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: CHWIXPJSXKQFCT-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Evaluated against recombinant human Protein kinase C eta
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 657.65, ALogP 4.34, HBA 10, HBD 6, PSA 207.76, QED 0.09
Compound (SMILES): CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O
InChIKey: FAEKWTJYAYMJKF-QHCPKHFHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human ESR1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.6, ALogP 5.22, HBA 4, HBD 2, PSA 78.87, QED 0.52
Compound (SMILES): Cc1cccc(C)c1OC[C@H](C)N
InChIKey: VLPIATFUUWWMKC-JTQLQIEISA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 179.26, ALogP 2.03, HBA 2, HBD 1, PSA 35.25, QED 0.77
Compound (SMILES): O=C(NC(COC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)Cc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: VPEJFQOFLQHCIE-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Evaluated against recombinant human Protein kinase C eta
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 587.54, ALogP 3.34, HBA 10, HBD 7, PSA 210.92, QED 0.11
Compound (SMILES): CN(C)C(COC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)Cc1ccc(O)cc1
InChIKey: WQSCDMQTCWOCID-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Evaluated against recombinant human Protein kinase C eta
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 495.48, ALogP 2.77, HBA 9, HBD 5, PSA 164.83, QED 0.22
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC[C@@H](OC(=O)c3cc(O)c(C(=O)c4c(O)cccc4C(=O)O)c(O)c3)[C@H](NC(=O)c3ccc(O)cc3)C2)cc1
InChIKey: HYMQDYSTAVHSCZ-VAVYLYDRSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Evaluated against recombinant human Protein kinase C eta
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 704.71, ALogP 3.56, HBA 11, HBD 6, PSA 228.07, QED 0.11
Compound (SMILES): COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)OC[C@@H](Cc2ccc(O)cc2)NS(=O)(=O)c2ccccc2)cc1O
InChIKey: QYEKPILGAVXHQH-HXUWFJFHSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Evaluated against recombinant human Protein kinase C eta
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 621.62, ALogP 3.27, HBA 11, HBD 5, PSA 196.76, QED 0.12
Compound (SMILES): O=C(OCC(COc1ccc(O)cc1)NS(=O)(=O)c1ccccc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: ZMNWXCJLFBVMEJ-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Evaluated against recombinant human Protein kinase C eta
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 623.59, ALogP 3.02, HBA 11, HBD 6, PSA 216.99, QED 0.1
Compound (SMILES): O=C(OCCCCc1ccc(O)cc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: ORVUCMUEXPKXML-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Evaluated against recombinant human Protein kinase C eta
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 466.44, ALogP 3.62, HBA 8, HBD 5, PSA 161.59, QED 0.18
Compound (SMILES): O=C(O)CC(Cc1ccccc1)C(=O)O
InChIKey: GTOFKXZQQDSVFH-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Helicoverpa zea
UniProt: Q3T905
Assay: Inhibition of corn earworm recombinant carboxypeptidase B expressed in Pichia pastoris system
Measurement: Ki = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 208.21, ALogP 1.4, HBA 2, HBD 2, PSA 74.6, QED 0.77
Compound (SMILES): CCc1c(C#N)cc2ccccc2c1C(=O)N(C)C[C@@H](CCN1CCC(c2ccccc2[S@+](C)[O-])CC1)c1ccc(Cl)c(Cl)c1
InChIKey: NSRJRZGIVAVYNI-UDKJZQBVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards human Tachykinin receptor 1 was determined by using [3H]SP as a radioligand
Measurement: Ki = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 660.71, ALogP 8.44, HBA 4, HBD 0, PSA 70.4, QED 0.16
Compound (SMILES): O=c1oc2ccccc2cc1O
InChIKey: MJKVTPMWOKAVMS-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of human tyrosinase expressed in Escherichia coli
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 162.14, ALogP 1.5, HBA 3, HBD 1, PSA 50.44, QED 0.6
Compound (SMILES): CC(=O)c1cc2ccccc2oc1=O
InChIKey: CSPIFKKOBWYOEX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 188.18, ALogP 2, HBA 3, HBD 0, PSA 47.28, QED 0.51
Compound (SMILES): CC1=C(/C=C/C#Cc2ccc(C(=O)O)cc2)C(C)(C)CCC1
InChIKey: BNVDMMYUHOFRII-WEVVVXLNSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation of retinoic acid receptor RAR beta
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 294.39, ALogP 4.82, HBA 1, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): O=C(OCCCc1ccc(O)cc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: DWKWEQIKOVHMQW-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Evaluated against recombinant human Protein kinase C eta
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 452.42, ALogP 3.23, HBA 8, HBD 5, PSA 161.59, QED 0.2
Compound (SMILES): COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)OCCCc2ccc(O)cc2)cc1O
InChIKey: PEHFMYWGWHPKOC-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Evaluated against recombinant human Protein kinase C eta
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 466.44, ALogP 3.32, HBA 9, HBD 4, PSA 150.59, QED 0.22
Compound (SMILES): COC(=O)/C=C/c1ccc(O)cc1
InChIKey: NITWSHWHQAQBAW-QPJJXVBHSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of human tyrosinase after 120 mins
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 178.19, ALogP 1.58, HBA 3, HBD 1, PSA 46.53, QED 0.55
Compound (SMILES): CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O
InChIKey: XWXYUMMDTVBTOU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 317.22, ALogP 2.45, HBA 4, HBD 1, PSA 92.55, QED 0.51
Compound (SMILES): CNCC#Cc1cccnc1
InChIKey: NTEDXDYFBMNKGE-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Time dependent inhibition of CYP2A6 in human microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation by measuring inactivation constant at 0.7 to 10 times IC50 in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system by fluorometry
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 146.19, ALogP 0.65, HBA 2, HBD 1, PSA 24.92, QED 0.59
Compound (SMILES): CNC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: CAAOWRJNPRFDJE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for recombinant human Histamine H1 receptor using [3H]pyrilamine as radioligand.
Measurement: Ki = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 589.69, ALogP 3.29, HBA 8, HBD 3, PSA 142.91, QED 0.17
Compound (SMILES): NCc1ccccc1-n1nc(C(F)(F)F)cc1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1F
InChIKey: TYPXEIGMGZWOGB-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Tested in vitro for inhibition of human Coagulation factor IX
Measurement: Ki > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 533.51, ALogP 4.06, HBA 6, HBD 3, PSA 133.1, QED 0.32
Compound (SMILES): CN1CCCC(C)(c2cccc(O)c2)C1
InChIKey: IBRMGIQKMQEATN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Opioid receptor affinity against the Opioid receptor delta 1 by using the curve-fitting program LIGAND
Measurement: Kd = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 205.3, ALogP 2.38, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): CC1(c2cccc(O)c2)CCCN(CC2CC2)C1
InChIKey: BFJGDYASFRFDRK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Opioid receptor affinity against the Opioid receptor delta 1 by using the curve-fitting program LIGAND
Measurement: Kd = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 245.37, ALogP 3.16, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): O=C(/C=C/C(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: AJIAOWVCYKDFGH-KBJNHENKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory activity was determined in stimulating [35S]-GTP-gamma S binding mediated by the Opioid receptor mu 1 in chinese Hamster Ovary (CHO)membranes
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 702.98, ALogP 8.47, HBA 6, HBD 0, PSA 59.08, QED 0.16
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1-c1ccccc1
InChIKey: KFJOAXDOAYZVOY-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of human group X PLA2 in [3H]oleate-labeled Escherichia coli membrane by radiometric assay
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 442.47, ALogP 3.8, HBA 5, HBD 2, PSA 111.62, QED 0.32
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1
InChIKey: FBGWHCFPQBQYNU-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Mus musculus
UniProt: P31482
Assay: Inhibition of mouse recombinant sPLA2 G2A
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 366.37, ALogP 2.13, HBA 5, HBD 2, PSA 111.62, QED 0.49
Compound (SMILES): Nc1cc2nc3ccccc3oc-2cc1=O
InChIKey: RDJXPXHQENRCNG-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 212.21, ALogP 1.88, HBA 4, HBD 1, PSA 69.12, QED 0.46
Compound (SMILES): O=C(OCC(Cc1ccc(O)cc1)NS(=O)(=O)c1ccccc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: PQWWKDOKHDWZBH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of src Protein Tyrosine Kinase
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 607.59, ALogP 3.18, HBA 10, HBD 6, PSA 207.76, QED 0.11
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1
InChIKey: BHLXTPHDSZUFHR-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human recombinant sPLA2 G2A
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 380.4, ALogP 2.38, HBA 5, HBD 2, PSA 111.62, QED 0.46
Compound (SMILES): O=C1COc2cc(CN3CCN(c4ccc(Cl)cc4)CC3)ccc2N1
InChIKey: UFFHNEZNXKJHFB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Inhibition of [3H]- prazosin binding against Alpha-1A adrenergic receptor from rat submaxillary gland
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 357.84, ALogP 2.99, HBA 4, HBD 1, PSA 44.81, QED 0.92
Compound (SMILES): C#CCN(C)C(C)Cc1cccc(OC(=O)N(C)CCCCCC)c1
InChIKey: YNBUJXJHKVCTQX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.5, ALogP 4.19, HBA 3, HBD 0, PSA 32.78, QED 0.47
Compound (SMILES): CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O
InChIKey: FAEKWTJYAYMJKF-QHCPKHFHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ESR1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.6, ALogP 5.22, HBA 4, HBD 2, PSA 78.87, QED 0.52
Compound (SMILES): Cc1cccc(C)c1OC[C@H](C)N
InChIKey: VLPIATFUUWWMKC-JTQLQIEISA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of Nav1.4 ion channel assessed as reduction in cumulative sodium current
Measurement: EC50 = 26915.35 nM (pChEMBL 4.570000171661377)
Descriptors: MW 179.26, ALogP 2.03, HBA 2, HBD 1, PSA 35.25, QED 0.77
Compound (SMILES): CCc1c(C#N)cc2ccccc2c1C(=O)N(C)C[C@@H](CCN1CCC(c2ccccc2[S@+](C)[O-])CC1)c1ccc(Cl)c(Cl)c1
InChIKey: NSRJRZGIVAVYNI-UDKJZQBVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: In vitro binding affinity towards human Tachykinin receptor 2 was determined by using [125I]NKA as a radioligand
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 660.71, ALogP 8.44, HBA 4, HBD 0, PSA 70.4, QED 0.16
Compound (SMILES): O=c1oc2ccccc2cc1O
InChIKey: MJKVTPMWOKAVMS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition human recombinant aldose reductase 1 by spectrophotometric analysis
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 162.14, ALogP 1.5, HBA 3, HBD 1, PSA 50.44, QED 0.6
Compound (SMILES): CC(=O)c1cc2ccccc2oc1=O
InChIKey: CSPIFKKOBWYOEX-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human recombinant Ecto-5'-nucleotidase
Measurement: IC50 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 188.18, ALogP 2, HBA 3, HBD 0, PSA 47.28, QED 0.51
Compound (SMILES): CC1=C(/C=C/C#Cc2ccc(C(=O)O)cc2)C(C)(C)CCC1
InChIKey: BNVDMMYUHOFRII-WEVVVXLNSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transcriptional activation of retinoic acid receptor RAR gamma
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 294.39, ALogP 4.82, HBA 1, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O
InChIKey: XWXYUMMDTVBTOU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 317.22, ALogP 2.45, HBA 4, HBD 1, PSA 92.55, QED 0.51
Compound (SMILES): CNC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: CAAOWRJNPRFDJE-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for recombinant human Histamine H2 receptor using [3H]tiotidine as radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 589.69, ALogP 3.29, HBA 8, HBD 3, PSA 142.91, QED 0.17
Compound (SMILES): NCc1ccccc1-n1nc(C(F)(F)F)cc1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1F
InChIKey: TYPXEIGMGZWOGB-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Tested in vitro for inhibition of human Coagulation factor VIIa
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 533.51, ALogP 4.06, HBA 6, HBD 3, PSA 133.1, QED 0.32
Compound (SMILES): CN1CCCC(C)(c2cccc(O)c2)C1
InChIKey: IBRMGIQKMQEATN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Opioid receptor affinity against Opioid receptor kappa 1 by using the curve-fitting program LIGAND
Measurement: Kd = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 205.3, ALogP 2.38, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): CC1(c2cccc(O)c2)CCCN(CC2CC2)C1
InChIKey: BFJGDYASFRFDRK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Opioid receptor affinity against Opioid receptor kappa 1 by using the curve-fitting program LIGAND
Measurement: Kd = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 245.37, ALogP 3.16, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): C=CCN1CCCC(C)(c2cccc(O)c2)C1
InChIKey: PDNXCHZQJQBVIV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Opioid receptor affinity against Opioid receptor kappa 1 by using the curve-fitting program LIGAND
Measurement: Kd = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 231.34, ALogP 2.93, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1
InChIKey: FBGWHCFPQBQYNU-UHFFFAOYSA-N
Target: Group IIE secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZK7
Assay: Inhibition of human recombinant sPLA2 G2E
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 366.37, ALogP 2.13, HBA 5, HBD 2, PSA 111.62, QED 0.49
Compound (SMILES): Nc1cc2nc3ccccc3oc-2cc1=O
InChIKey: RDJXPXHQENRCNG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 212.21, ALogP 1.88, HBA 4, HBD 1, PSA 69.12, QED 0.46
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1
InChIKey: BHLXTPHDSZUFHR-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Mus musculus
UniProt: P31482
Assay: Inhibition of mouse recombinant sPLA2 G2A
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 380.4, ALogP 2.38, HBA 5, HBD 2, PSA 111.62, QED 0.46
Compound (SMILES): O=C1COc2cc(CN3CCN(c4ccc(Cl)cc4)CC3)ccc2N1
InChIKey: UFFHNEZNXKJHFB-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Inhibition of [3H]- prazosin binding against Alpha-1B adrenergic receptor from rat liver
Measurement: IC50 = 1425 nM (pChEMBL 5.849999904632568)
Descriptors: MW 357.84, ALogP 2.99, HBA 4, HBD 1, PSA 44.81, QED 0.92
Compound (SMILES): C#CCN(C)C(C)Cc1cccc(OC(=O)N(C)CCCCCC)c1
InChIKey: YNBUJXJHKVCTQX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 344.5, ALogP 4.19, HBA 3, HBD 0, PSA 32.78, QED 0.47
Compound (SMILES): CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O
InChIKey: FAEKWTJYAYMJKF-QHCPKHFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.6, ALogP 5.22, HBA 4, HBD 2, PSA 78.87, QED 0.52
Compound (SMILES): Cc1cccc(C)c1OC[C@H](C)N
InChIKey: VLPIATFUUWWMKC-JTQLQIEISA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 179.26, ALogP 2.03, HBA 2, HBD 1, PSA 35.25, QED 0.77
Compound (SMILES): CCc1c(C#N)cc2ccccc2c1C(=O)N(C)C[C@@H](CCN1CCC(c2ccccc2[S@+](C)[O-])CC1)c1ccc(Cl)c(Cl)c1
InChIKey: NSRJRZGIVAVYNI-UDKJZQBVSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: In vitro binding affinity towards human Tachykinin receptor 3 was determined by using [125I]MePhe-NKB as a radioligand
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 660.71, ALogP 8.44, HBA 4, HBD 0, PSA 70.4, QED 0.16
Compound (SMILES): O=c1oc2ccccc2cc1O
InChIKey: MJKVTPMWOKAVMS-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Binding affinity to human recombinant DAAO by stopped flow spectrophotometric analysis in presence of FAD
Measurement: Kd = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 162.14, ALogP 1.5, HBA 3, HBD 1, PSA 50.44, QED 0.6
Compound (SMILES): CC1=C(/C=C/C#Cc2ccc(C(=O)O)cc2)C(C)(C)CCC1
InChIKey: BNVDMMYUHOFRII-WEVVVXLNSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transcriptional activation of retinoid X receptor RXR alpha; not active
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 294.39, ALogP 4.82, HBA 1, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O
InChIKey: XWXYUMMDTVBTOU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 317.22, ALogP 2.45, HBA 4, HBD 1, PSA 92.55, QED 0.51
Compound (SMILES): CNC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: CAAOWRJNPRFDJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for recombinant human 5-hydroxytryptamine 1A receptor using [3H]5-HT as radioligand.
Measurement: Ki = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 589.69, ALogP 3.29, HBA 8, HBD 3, PSA 142.91, QED 0.17
Compound (SMILES): NCc1ccccc1-n1nc(C(F)(F)F)cc1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1F
InChIKey: TYPXEIGMGZWOGB-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Tested in vitro for inhibition of human Chymotrypsinogen
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 533.51, ALogP 4.06, HBA 6, HBD 3, PSA 133.1, QED 0.32
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1
InChIKey: FBGWHCFPQBQYNU-UHFFFAOYSA-N
Target: Group IIE secretory phospholipase A2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUL3
Assay: Inhibition of mouse recombinant sPLA2 G2E
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 366.37, ALogP 2.13, HBA 5, HBD 2, PSA 111.62, QED 0.49
Compound (SMILES): Nc1cc2nc3ccccc3oc-2cc1=O
InChIKey: RDJXPXHQENRCNG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 212.21, ALogP 1.88, HBA 4, HBD 1, PSA 69.12, QED 0.46
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1
InChIKey: BHLXTPHDSZUFHR-UHFFFAOYSA-N
Target: Group IIE secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZK7
Assay: Inhibition of human recombinant sPLA2 G2E
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 380.4, ALogP 2.38, HBA 5, HBD 2, PSA 111.62, QED 0.46
Compound (SMILES): O=C1COc2cc(CN3CCN(c4ccc(Cl)cc4)CC3)ccc2N1
InChIKey: UFFHNEZNXKJHFB-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of [3H]- MK-912 binding against human recombinant Alpha-2A adrenergic receptor
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 357.84, ALogP 2.99, HBA 4, HBD 1, PSA 44.81, QED 0.92
Compound (SMILES): CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O
InChIKey: FAEKWTJYAYMJKF-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.6, ALogP 5.22, HBA 4, HBD 2, PSA 78.87, QED 0.52
Compound (SMILES): Cc1cccc(C)c1OC[C@H](C)N
InChIKey: VLPIATFUUWWMKC-JTQLQIEISA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 179.26, ALogP 2.03, HBA 2, HBD 1, PSA 35.25, QED 0.77
Compound (SMILES): CCc1c(C#N)cc2ccccc2c1C(=O)N(C)C[C@@H](CCN1CCC(c2ccccc2[S@+](C)[O-])CC1)c1ccc(Cl)c(Cl)c1
InChIKey: NSRJRZGIVAVYNI-UDKJZQBVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards human Tachykinin receptor 1 was determined by using [3H]SP as a radioligand
Measurement: Ki = 1.71 nM (pChEMBL 8.770000457763672)
Descriptors: MW 660.71, ALogP 8.44, HBA 4, HBD 0, PSA 70.4, QED 0.16
Compound (SMILES): O=c1oc2ccccc2cc1O
InChIKey: MJKVTPMWOKAVMS-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Competitive inhibition of human recombinant DAAO after 1 hr by coupled enzyme assay in presence of D-serine
Measurement: IC50 = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 162.14, ALogP 1.5, HBA 3, HBD 1, PSA 50.44, QED 0.6
Compound (SMILES): CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O
InChIKey: XWXYUMMDTVBTOU-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 317.22, ALogP 2.45, HBA 4, HBD 1, PSA 92.55, QED 0.51
Compound (SMILES): CNC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: CAAOWRJNPRFDJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity for recombinant human 5-hydroxytryptamine 1B receptor using [3H]5-HT as radioligand.
Measurement: Ki = 2645 nM (pChEMBL 5.579999923706055)
Descriptors: MW 589.69, ALogP 3.29, HBA 8, HBD 3, PSA 142.91, QED 0.17
Compound (SMILES): NCc1ccccc1-n1nc(C(F)(F)F)cc1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1F
InChIKey: TYPXEIGMGZWOGB-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Tested in vitro for inhibition of human Urokinase-type plasminogen activator
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 533.51, ALogP 4.06, HBA 6, HBD 3, PSA 133.1, QED 0.32