lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(CNc2ncccc2NC(=O)CC(F)(F)F)cc1
InChIKey: KHOQTIOVNITGFA-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity to bradykinin B2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 443.43, ALogP 5.04, HBA 5, HBD 2, PSA 80.32, QED 0.5
Compound (SMILES): CN1CCN(CC/N=C(\S)Nc2ccc(S(=O)(=O)NCc3ccc(S(N)(=O)=O)cc3)cc2)CC1
InChIKey: YMPUVGYHUXGJOU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 526.71, ALogP 0.76, HBA 7, HBD 4, PSA 137.2, QED 0.22
Compound (SMILES): Cc1[nH]c2nc(N)nc(O)c2c1Sc1ccc(OC(F)(F)F)cc1
InChIKey: HDMBYSUMQPSELZ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibitory concentration against Escherichia coli thymidylate synthase
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 356.33, ALogP 3.6, HBA 6, HBD 3, PSA 97.05, QED 0.66
Compound (SMILES): Cc1[nH]c2nc(N)nc(O)c2c1Sc1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: AOBWZNBPRXZQHR-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibitory concentration against Escherichia coli thymidylate synthase
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 351.78, ALogP 3.27, HBA 7, HBD 3, PSA 130.96, QED 0.49
Compound (SMILES): CC(=O)N1N=C(c2ccccc2)CC1c1ccccc1
InChIKey: BSTJKGVHQLTINE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 264.33, ALogP 3.38, HBA 2, HBD 0, PSA 32.67, QED 0.82
Compound (SMILES): Nc1nc(-c2ccco2)c2ncn(Cc3c(F)cccc3F)c2n1
InChIKey: YTWMJKSWSGCEPN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 327.29, ALogP 3, HBA 6, HBD 1, PSA 82.76, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc(SNc2nnc(S)s2)cc1
InChIKey: ULGBIZDBLCTEJC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 286.36, ALogP 2.85, HBA 8, HBD 2, PSA 80.95, QED 0.39
Compound (SMILES): O=S(=O)(NO)NCc1ccccc1
InChIKey: GUMZTQSCCILYCS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 202.24, ALogP 0, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): O=S(=O)(NO)NCc1ccc(-c2ccccc2)cc1
InChIKey: IWZRGGCMSSNHIR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 50.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 278.33, ALogP 1.67, HBA 3, HBD 3, PSA 78.43, QED 0.73
Compound (SMILES): Cc1[nH]c2nc(N)nc(O)c2c1Sc1cccc(Br)c1
InChIKey: SEJVDMDPLMFFQF-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibitory concentration against Escherichia coli thymidylate synthase
Measurement: IC50 > 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 351.23, ALogP 3.47, HBA 5, HBD 3, PSA 87.82, QED 0.66
Compound (SMILES): O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(c3cnc4ccc(C(F)(F)F)cn34)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: IXLAACMWTDRWNI-HUROMRQRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory activity against human Potassium channel HERG
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 572.65, ALogP 6.03, HBA 5, HBD 1, PSA 61.08, QED 0.33
Compound (SMILES): Cn1c(=O)c2c(nc3nc(NCCCN4CCN(c5cccc(Cl)c5)CC4)c(Br)cn32)n(C)c1=O
InChIKey: JUFILDWSJBSFAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Ability to bind to central serotonin 5-hydroxytryptamine 2A receptor in vitro in cortex of the rat brain using [3H]ketanserin radioligand
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 561.87, ALogP 2.32, HBA 10, HBD 1, PSA 92.7, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(N/C(S)=N/N3CCOCC3)cc2)cc1
InChIKey: OEDPCKCFVPMFTP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 471.59, ALogP 1.08, HBA 7, HBD 4, PSA 143.19, QED 0.28
Compound (SMILES): Cc1[nH]c2nc(N)nc(O)c2c1Sc1cccc(F)c1
InChIKey: CABWYQQVHCAJAV-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibitory concentration against Escherichia coli thymidylate synthase
Measurement: IC50 > 28000 nM (pChEMBL 4.552999973297119)
Descriptors: MW 290.32, ALogP 2.84, HBA 5, HBD 3, PSA 87.82, QED 0.68
Compound (SMILES): Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(C(=O)c3cncn3Cc3ccc(C#N)cc3)ccc21
InChIKey: FHBGLPFCGSFLLW-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine geranylgeranyl transferase
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 478.94, ALogP 5.21, HBA 6, HBD 0, PSA 80.68, QED 0.32
Compound (SMILES): Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(Cn3cncc3Cc3ccc(C#N)cc3)cnc21
InChIKey: FJDHSLHUXADWNR-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine geranylgeranyl transferase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 465.94, ALogP 4.96, HBA 6, HBD 0, PSA 76.5, QED 0.37
Compound (SMILES): N#Cc1ccc(Cn2cncc2Cn2ccc3cc(-c4cccc5ccccc45)ccc32)cc1
InChIKey: GMRZSXNEOIVFAA-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine geranylgeranyl transferase
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 438.53, ALogP 6.63, HBA 4, HBD 0, PSA 46.54, QED 0.3
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccncc1
InChIKey: DFEMSYAWXROBIG-NHTMILBNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: GR-mediated transrepression of IL-6 in human A549 lung carcinoma cells
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 389.47, ALogP 4.89, HBA 4, HBD 1, PSA 50.94, QED 0.69
Compound (SMILES): Nc1nnc(S)s1
InChIKey: GDGIVSREGUOIJZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 133.2, ALogP 0.41, HBA 5, HBD 2, PSA 51.8, QED 0.5
Compound (SMILES): CC(=O)Nc1nnc(S)s1
InChIKey: DWSMAMSVZRCQMP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 175.24, ALogP 0.79, HBA 5, HBD 2, PSA 54.88, QED 0.49
Compound (SMILES): COc1ccc(-n2c(S)nnc2-c2ccc(S(=O)(=O)c3ccc(Br)cc3)cc2)cc1
InChIKey: UZRVFENIBIBHJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 502.42, ALogP 4.83, HBA 7, HBD 1, PSA 74.08, QED 0.4
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1csc2ccccc12
InChIKey: GSBXDPQKEHNRQR-NPAAKHOSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor alpha by displacement of [3H]dexamethasone
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 444.58, ALogP 6.71, HBA 4, HBD 1, PSA 38.05, QED 0.38
Compound (SMILES): Cn1c(=O)c2c(nc3nc(NCCCN4CCN(c5ccccc5)CC4)ccn32)n(C)c1=O
InChIKey: JAPRJDUUOBHNIG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Ability to bind to central serotonin 5-hydroxytryptamine 2A receptor in vitro in cortex of the rat brain using [3H]ketanserin radioligand
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 448.53, ALogP 0.9, HBA 10, HBD 1, PSA 92.7, QED 0.44
Compound (SMILES): Nc1nc(-c2ccco2)c2ncn(Cc3ccc(C(F)(F)F)cc3)c2n1
InChIKey: LSFHXSDZJHMJAH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 359.31, ALogP 3.74, HBA 6, HBD 1, PSA 82.76, QED 0.6
Compound (SMILES): CN(C)CC/N=C(\S)Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: VGWPECDPFUDBHS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 457.6, ALogP 1.39, HBA 6, HBD 4, PSA 133.96, QED 0.27
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(S)s1
InChIKey: YXJPNYZVZNSOLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 321.21, ALogP 3.78, HBA 5, HBD 3, PSA 66.91, QED 0.58
Compound (SMILES): O=C(Nc1nnc(S)s1)NS(=O)(=O)Nc1nnc(S)s1
InChIKey: BVRWIRQIPSEJPM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 371.48, ALogP 0.45, HBA 11, HBD 5, PSA 138.86, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc(N/C(S)=N/CCc3ccccc3)cc2)cc1
InChIKey: NKGCFTFVHGCALH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 504.66, ALogP 2.75, HBA 5, HBD 4, PSA 130.72, QED 0.2
Compound (SMILES): Cn1c(=O)c2c(nc3nc(NCCCN4CCN(c5ccccc5)CC4)c(Br)cn32)n(C)c1=O
InChIKey: ODQOBVAPJLPYJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Ability to bind to central serotonin 5-hydroxytryptamine 2A receptor in vitro in cortex of the rat brain using [3H]ketanserin radioligand
Measurement: Ki = 997 nM (pChEMBL 6)
Descriptors: MW 527.43, ALogP 1.67, HBA 10, HBD 1, PSA 92.7, QED 0.38
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccc(F)nc1
InChIKey: DHWWHGHZBWODEZ-QDSKXPNFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: GR-mediated transrepression of IL-6 in human A549 lung carcinoma cells
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 407.46, ALogP 5.03, HBA 4, HBD 1, PSA 50.94, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc(N/C(S)=N/CCN3CCOCC3)cc2)cc1
InChIKey: AGWIDJSTPXEQIF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 513.67, ALogP 0.84, HBA 7, HBD 4, PSA 143.19, QED 0.22
Compound (SMILES): Cc1[nH]c2nc(N)nc(O)c2c1Sc1ccc(C(F)(F)F)cc1
InChIKey: HYBYGJYSGVUEQU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory concentration against human dihydrofolate reductase
Measurement: IC50 > 29000 nM (pChEMBL 4.538000106811523)
Descriptors: MW 340.33, ALogP 3.72, HBA 5, HBD 3, PSA 87.82, QED 0.66
Compound (SMILES): Cc1[nH]c2nc(N)nc(O)c2c1Sc1ccc(C#N)cc1
InChIKey: MUGHEODXAJBTPA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory concentration against human dihydrofolate reductase
Measurement: IC50 > 34000 nM (pChEMBL 4.468999862670898)
Descriptors: MW 297.34, ALogP 2.58, HBA 6, HBD 3, PSA 111.61, QED 0.67
Compound (SMILES): CC(=O)N1N=C(c2cc(F)ccc2F)C[C@H]1c1cccc(O)c1
InChIKey: YLSHULIHKQRKEM-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK cells by radioligand binding assay
Measurement: IC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 316.31, ALogP 3.37, HBA 3, HBD 1, PSA 52.9, QED 0.92
Compound (SMILES): Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(C(O)c3cncn3Cc3ccc(C#N)cc3)ccc21
InChIKey: JQPMKMQOWQNMQV-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine geranylgeranyl transferase
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 480.96, ALogP 5.06, HBA 6, HBD 1, PSA 83.84, QED 0.38
Compound (SMILES): O=C(O)c1cccnc1C(=O)Nc1nnc(S)s1
InChIKey: OHFQZMYLKLMFLG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 282.31, ALogP 1.17, HBA 7, HBD 3, PSA 105.07, QED 0.58
Compound (SMILES): CCCCCCCCCCCCNS(=O)(=O)NO
InChIKey: XMCHJADZFFTWQW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 89.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 280.43, ALogP 2.72, HBA 3, HBD 3, PSA 78.43, QED 0.36
Compound (SMILES): O=C(Nc1ccc(Br)cc1)OC1CN2CCC1CC2
InChIKey: SLJMPDGIEKZJAU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity to alpha7 nAChR
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 325.21, ALogP 3.09, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(Cn3cncc3Cc3ccc(C#N)cc3)ccc21
InChIKey: PHPWMLQIAMSLPU-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine geranylgeranyl transferase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.96, ALogP 5.57, HBA 5, HBD 0, PSA 63.61, QED 0.34
Compound (SMILES): N#Cc1cn(Cc2cncn2Cc2ccc3c(c2)OCO3)cc1-c1cccc2ccccc12
InChIKey: SKJCGFAZESXJPB-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine geranylgeranyl transferase
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 432.48, ALogP 5.2, HBA 6, HBD 0, PSA 65, QED 0.38
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)c1cc2ccccc2o1
InChIKey: OXKRFEWMSWPKKV-WIYYLYMNSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Potency against rat nicotinic acetylcholine alpha-7 subunit expressed in Xenopus oocytes as current activation
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 361.44, ALogP 3.26, HBA 4, HBD 1, PSA 58.37, QED 0.77
Compound (SMILES): CN1CCN(CC/N=C(\S)Nc2ccc(S(=O)(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)CC1
InChIKey: YEBUIVWYFDFDGC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 512.68, ALogP 1.08, HBA 7, HBD 4, PSA 137.2, QED 0.24
Compound (SMILES): Cc1[nH]c2nc(N)nc(O)c2c1Sc1cccc(Cl)c1
InChIKey: WVSMRDSPDWTDFJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory concentration against human dihydrofolate reductase
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 306.78, ALogP 3.36, HBA 5, HBD 3, PSA 87.82, QED 0.68
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccc(Cl)s1
InChIKey: DEOMFWBIPHAVQN-YSZBQJHXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: GR-mediated transrepression of IL-6 in human A549 lung carcinoma cells
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 428.96, ALogP 6.21, HBA 4, HBD 1, PSA 38.05, QED 0.54
Compound (SMILES): NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O
InChIKey: UOZODPSAJZTQNH-LSWIJEOBSA-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 615.63, ALogP -8.86, HBA 19, HBD 13, PSA 347.32, QED 0.11
Compound (SMILES): NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
InChIKey: SKKLOUVUUNMCJE-FQSMHNGLSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6R0
Assay: Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B using holo-ACP/acetyl-CoA as substrate assessed as incorporation of [3H] signal in final product preincubated with holo-ACP for 1 hr followed by acetyl-CoA addition measured after 25 mins by liquid scintillation counting method
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 483.52, ALogP -7.33, HBA 15, HBD 11, PSA 288.4, QED 0.17
Compound (SMILES): NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: SBUJHOSQTJFQJX-NOAMYHISSA-N
Target: Gap junction alpha-1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P17302
Assay: Inhibition of human Cx43 expressed in Escherichia coli LB2003 cells in medium containing 8 mM K+ and 10 uM IPTG by measuring cell growth after 18 hrs by plate reader
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 484.5, ALogP -7.29, HBA 15, HBD 11, PSA 282.61, QED 0.17
Compound (SMILES): Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(Cn3cncc3C(O)c3ccc(C#N)cc3)ccc21
InChIKey: AABNDRWQEYTFGH-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine geranylgeranyl transferase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.96, ALogP 5.06, HBA 6, HBD 1, PSA 83.84, QED 0.38
Compound (SMILES): O=C1Oc2ccccc2/C1=C\c1cc(O)c(O)c(O)c1
InChIKey: GWOXHXZCZOHVPQ-BJMVGYQFSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory concentration against DNA topoisomerase I activity
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 270.24, ALogP 2.26, HBA 5, HBD 3, PSA 86.99, QED 0.32
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1cc2ccccc2s1
InChIKey: JDLFGDLBJAKKML-XCRWMPKNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at human glucocorticoid receptor in C2C12 cells assessed as mouse glutamine synthetase activity
Measurement: EC50 = 1209 nM (pChEMBL 5.920000076293945)
Descriptors: MW 444.58, ALogP 6.71, HBA 4, HBD 1, PSA 38.05, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2ccn3c(n2)nc2c3c(=O)n(C)c(=O)n2C)CC1
InChIKey: XIXQLRQXQQAYSG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Ability to bind to central serotonin 5-hydroxytryptamine 2A receptor in vitro in cortex of the rat brain using [3H]ketanserin radioligand
Measurement: Ki = 835 nM (pChEMBL 6.079999923706055)
Descriptors: MW 478.56, ALogP 0.91, HBA 11, HBD 1, PSA 101.93, QED 0.39
Compound (SMILES): Nc1nc(-c2ccco2)c2ncn(Cc3ccccc3)c2n1
InChIKey: FZKKCBUDFSOYPA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 291.31, ALogP 2.72, HBA 6, HBD 1, PSA 82.76, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2nc3nc4c(c(=O)n(C)c(=O)n4C)n3cc2Br)CC1
InChIKey: GNPOCHWUDXCHTJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Ability to bind to central serotonin 5-hydroxytryptamine 2A receptor in vitro in cortex of the rat brain using [3H]ketanserin radioligand
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 557.45, ALogP 1.68, HBA 11, HBD 1, PSA 101.93, QED 0.34
Compound (SMILES): Cc1[nH]c2nc(N)nc(O)c2c1Sc1ccc(F)cc1
InChIKey: UTYVENAYZGBXEK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory concentration against human dihydrofolate reductase
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 290.32, ALogP 2.84, HBA 5, HBD 3, PSA 87.82, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc(N/C(S)=N/N3CCOCC3)cc2)cc1
InChIKey: GHLMNPVUHDFPSR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 485.61, ALogP 0.76, HBA 7, HBD 4, PSA 143.19, QED 0.26
Compound (SMILES): O=C(Nc1ccccc1)OC1CN2CCC1CC2
InChIKey: JEPJAGMRBZWMCT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding Assay: Binding assay using alpha 7 nAChR.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 246.31, ALogP 2.33, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): COc1cccc(Cn2cnc3c(-c4ccco4)nc(N)nc32)c1
InChIKey: JYKYLQJPKIJUOX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 321.34, ALogP 2.73, HBA 7, HBD 1, PSA 91.99, QED 0.62
Compound (SMILES): Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(C(NC=O)c3cncn3Cc3ccc(C#N)cc3)ccc21
InChIKey: JHZVNQFWHURWJH-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine geranylgeranyl transferase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.98, ALogP 4.81, HBA 6, HBD 1, PSA 92.71, QED 0.32
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Nc3nnc(S)s3)cccc12
InChIKey: HXOMQIIFJBQSEP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 366.49, ALogP 2.85, HBA 7, HBD 2, PSA 75.19, QED 0.69
Compound (SMILES): Cc1[nH]c2nc(N)nc(O)c2c1Sc1ccc(Br)cc1
InChIKey: MBMCIVJPDOZOJF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory concentration against human dihydrofolate reductase
Measurement: IC50 > 28000 nM (pChEMBL 4.552999973297119)
Descriptors: MW 351.23, ALogP 3.47, HBA 5, HBD 3, PSA 87.82, QED 0.66
Compound (SMILES): N#Cc1ccc(Cn2cncc2Cn2cc(C#N)c(-c3cccc4ccccc34)c2)cc1
InChIKey: CEZJCWXBAUAEHP-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine geranylgeranyl transferase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 413.48, ALogP 5.34, HBA 5, HBD 0, PSA 70.33, QED 0.39
Compound (SMILES): O=C(Nc1nnc(S)s1)c1ccccn1
InChIKey: ABEZJZDROHRGCF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 238.3, ALogP 1.47, HBA 6, HBD 2, PSA 67.77, QED 0.61
Compound (SMILES): NS(=O)(=O)NO
InChIKey: FZTCJYJKHSXPEX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 566 nM (pChEMBL 6.25)
Descriptors: MW 112.11, ALogP -1.83, HBA 3, HBD 3, PSA 92.42, QED 0.35
Compound (SMILES): CCCCCCCCCCNS(=O)(=O)NO
InChIKey: XPDNQZKXFDWIGQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 252.38, ALogP 1.94, HBA 3, HBD 3, PSA 78.43, QED 0.39
Compound (SMILES): COc1ccc(-c2oc3ncnc(N)c3c2-c2ccc(NC(N)=O)cc2)cc1
InChIKey: DVAKZOIIORDUJI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human vascular endothelial growth factor receptor 2
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 375.39, ALogP 3.64, HBA 6, HBD 3, PSA 129.29, QED 0.5
Compound (SMILES): O=C1CCC(=O)N1c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
InChIKey: YQSZNYLPVBOGPO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 351.34, ALogP 2.31, HBA 4, HBD 1, PSA 83.13, QED 0.73
Compound (SMILES): CC(C)ON([C@H](CCNC(=O)c1cccc(C(=O)NCC[C@H](C(=O)NO)N(OC(C)C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)c1)C(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: YZYVVJVNDAWVKA-NCRNUEESSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2 in MMPi assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 945.09, ALogP 5.07, HBA 12, HBD 6, PSA 250.08, QED 0.04
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1cc(Cl)sc1Cl
InChIKey: IVDZZFZQSNMSMN-JZWVFAODSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: GR-mediated transrepression of IL-6 in human A549 lung carcinoma cells
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 463.41, ALogP 6.86, HBA 4, HBD 1, PSA 38.05, QED 0.46
Compound (SMILES): COc1ccc(-c2oc3ncnc(N)c3c2-c2ccc(N(C)C)cc2)cc1
InChIKey: AICMELCBVMDBIX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human vascular endothelial growth factor receptor 2
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 360.42, ALogP 4.21, HBA 6, HBD 1, PSA 77.41, QED 0.59
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)OC(C)(C)C)ccc2n1C(C)C
InChIKey: XTVSPIUKESGKMP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration against human leutinizing releasing hormone receptor
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 472.57, ALogP 6.17, HBA 8, HBD 1, PSA 108.52, QED 0.25
Compound (SMILES): CC(C)CCN(Cc1ccc2ccc(C(=N)N)cc2c1)C(=O)c1ccc2ccccc2c1
InChIKey: GAOAEFJXSDPDRH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant towards human coagulation factor X
Measurement: Ki = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 423.56, ALogP 5.97, HBA 2, HBD 2, PSA 70.18, QED 0.28
Compound (SMILES): Cc1[nH]c2nc(N)nc(O)c2c1Sc1ccc(Br)c([N+](=O)[O-])c1
InChIKey: ZLVSSSHUMLPVPW-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibitory concentration against Escherichia coli thymidylate synthase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 396.23, ALogP 3.38, HBA 7, HBD 3, PSA 130.96, QED 0.46
Compound (SMILES): COc1ccc(-c2oc3ncnc(N)c3c2-c2ccc(NC(=O)Nc3ccccc3)cc2)cc1
InChIKey: KOXXIOJJABCMDV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human vascular endothelial growth factor receptor 2
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 451.49, ALogP 5.79, HBA 6, HBD 3, PSA 115.3, QED 0.31
Compound (SMILES): COc1ccc(-c2oc3ncnc(N)c3c2-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)cc1
InChIKey: FGZIONRFHVNRJB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human vascular endothelial growth factor receptor 2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 537.47, ALogP 6.95, HBA 6, HBD 3, PSA 115.3, QED 0.21
Compound (SMILES): OC(CNCc1ccccc1OCc1ccncc1)c1cc(Br)cs1
InChIKey: PLWAYQZVPNTNGS-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6AYQ3
Assay: Inhibitory concentration against Phenylalanyl-tRNA synthetase from rat liver
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 419.34, ALogP 4.31, HBA 5, HBD 2, PSA 54.38, QED 0.57
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H]1CCCc2ccccc21)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: SDWKGFZATWAOLK-LEOXJPRUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory concentration against human cathepsin B by fluorescence assay using 10 uM Cbz-Phe-Arg-AMC
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 436.55, ALogP 4.8, HBA 4, HBD 2, PSA 84.5, QED 0.55
Compound (SMILES): CCCC[C@H](NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: QFJGHQXICGBKTL-GFAXYUDLSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory concentration against human cathepsin B by fluorescence assay using 10 uM Cbz-Phe-Arg-AMC
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 440.58, ALogP 4.54, HBA 4, HBD 2, PSA 84.5, QED 0.55
Compound (SMILES): COCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)ccc21
InChIKey: YSOJOINIAQPRFU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration against human leutinizing releasing hormone receptor
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 487.58, ALogP 4.81, HBA 8, HBD 2, PSA 120.55, QED 0.25
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc3c(s2)CN(C(=O)C[C@H](N)Cc2cc(F)ccc2F)CC3)cc1
InChIKey: BIPJVYPAHKNMIF-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human dipeptidylpeptidase VII (QPP)
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 491.59, ALogP 3.34, HBA 6, HBD 1, PSA 93.36, QED 0.57
Compound (SMILES): Cc1[nH]c2nc(N)nc(O)c2c1Sc1ccc(Br)c(Cl)c1
InChIKey: MIFYZEJDKWECGY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory concentration against human dihydrofolate reductase
Measurement: IC50 > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 385.67, ALogP 4.12, HBA 5, HBD 3, PSA 87.82, QED 0.62
Compound (SMILES): COc1ccc(-c2cc3c(N)ncnc3o2)cc1
InChIKey: DIJLFIHLUYAZCI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human vascular endothelial growth factor receptor 2
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 241.25, ALogP 2.48, HBA 5, HBD 1, PSA 74.17, QED 0.75
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Nc2ccc(C(=O)c3c(F)cccc3F)c(N)n2)cc1
InChIKey: WFBVMRMNIMMRCE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibitory concentration against vascular endothelial growth factor receptor 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.45, ALogP 3.17, HBA 6, HBD 2, PSA 105.39, QED 0.58
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)C(C)C)ccc2n1C(C)C
InChIKey: IFFPKDDENHRQBS-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration against human leutinizing releasing hormone receptor
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 442.54, ALogP 5.42, HBA 7, HBD 1, PSA 99.29, QED 0.28
Compound (SMILES): COc1ccc(-c2c(-c3ccc(Cl)c(Cl)c3)oc3ncnc(N)c23)cc1
InChIKey: WATYTGMUDRNMSO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human vascular endothelial growth factor receptor 2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 386.24, ALogP 5.45, HBA 5, HBD 1, PSA 74.17, QED 0.51
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)NC(C)(C)C)ccc2n1CCc1ccccc1
InChIKey: BGUUISPXZIOHRA-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration against human leutinizing releasing hormone receptor
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 533.65, ALogP 6.41, HBA 7, HBD 2, PSA 111.32, QED 0.15
Compound (SMILES): Cc1[nH]c2nc(N)nc(O)c2c1Sc1cc(F)cc(F)c1
InChIKey: VJOLOIGVTVHWOF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory concentration against human dihydrofolate reductase
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 308.31, ALogP 2.98, HBA 5, HBD 3, PSA 87.82, QED 0.68
Compound (SMILES): COc1ccc(-c2oc3ncnc(N)c3c2-c2ccc(NC(=O)NC3CCCCC3)cc2)cc1
InChIKey: CQCCNBVEDUYZMC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human vascular endothelial growth factor receptor 2
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 457.53, ALogP 5.6, HBA 6, HBD 3, PSA 115.3, QED 0.36
Compound (SMILES): Cc1[nH]c2nc(N)nc(O)c2c1Sc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: MEXFJYCVDSFQPN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory concentration against human dihydrofolate reductase
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 408.33, ALogP 4.74, HBA 5, HBD 3, PSA 87.82, QED 0.53
Compound (SMILES): OC(CNCc1ccccc1)c1cccc(C(F)(F)F)c1
InChIKey: ZBHSAYWIYAVUOP-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68849
Assay: Inhibitory concentration against Streptococcus aureus Phenylalanyl-tRNA synthetase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 295.3, ALogP 3.53, HBA 2, HBD 2, PSA 32.26, QED 0.88
Compound (SMILES): COc1ccc(-c2c(-c3cccc(NS(C)(=O)=O)c3)oc3ncnc(N)c23)cc1
InChIKey: QSUZLYWASFSPHS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human vascular endothelial growth factor receptor 2
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 410.46, ALogP 3.52, HBA 7, HBD 2, PSA 120.34, QED 0.52
Compound (SMILES): CN(C)CC/N=C(\S)Nc1ccc(S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: MGHFWYNPSZHBGJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 485.66, ALogP 1.11, HBA 6, HBD 4, PSA 133.96, QED 0.23
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1cccs1
InChIKey: XJGAJOZOKCHLKN-PTUXOGIPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: GR-mediated transrepression of IL-6 in human A549 lung carcinoma cells
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 394.52, ALogP 5.55, HBA 4, HBD 1, PSA 38.05, QED 0.63
Compound (SMILES): COc1ccc(-c2oc3ncnc(N)c3c2-c2ccc(OC)cc2)cc1
InChIKey: SLIYJTVHXLYNJL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human vascular endothelial growth factor receptor 2
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 347.37, ALogP 4.16, HBA 6, HBD 1, PSA 83.4, QED 0.6
Compound (SMILES): COc1ccc(-c2coc3ncnc(N)c23)cc1
InChIKey: QGHMHWPBFHABJY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human vascular endothelial growth factor receptor 2
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 241.25, ALogP 2.48, HBA 5, HBD 1, PSA 74.17, QED 0.75
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H]1CCc2ccccc21)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: DQSSVNLGIWUXRQ-WTNAPCKOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory concentration against human cathepsin B by fluorescence assay using 10 uM Cbz-Phe-Arg-AMC
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 422.53, ALogP 4.41, HBA 4, HBD 2, PSA 84.5, QED 0.59
Compound (SMILES): CCCC[C@H](NC(=O)OC1C2(C)CCC(C2)C1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: JKRUSRGXYHQECR-MKMBBUPXSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory concentration against human cathepsin B by fluorescence assay using 10 uM Cbz-Phe-Arg-AMC
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 442.6, ALogP 4.93, HBA 4, HBD 2, PSA 84.5, QED 0.53
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1C(=O)NCC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: CPDXLXNCBNKLMG-UWWQBHOKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory concentration against human cathepsin B by fluorescence assay using 10 uM Cbz-Phe-Arg-AMC
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 417.51, ALogP 2.24, HBA 5, HBD 3, PSA 113.6, QED 0.53
Compound (SMILES): CCCC[C@H](NC(=O)OC1C[C@H](C)C[C@@H](C)C1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: ZXHXXGCJLDYHEB-IKVWTGGYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory concentration against human cathepsin B by fluorescence assay using 10 uM Cbz-Phe-Arg-AMC
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 416.56, ALogP 4.54, HBA 4, HBD 2, PSA 84.5, QED 0.58
Compound (SMILES): CC1CCCCN1CCCN(Cc1ccc2ccc(C(=N)N)cc2c1)C(=O)c1cccc2ccccc12
InChIKey: SVOKPCHDCYMYDC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant towards human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 492.67, ALogP 6.18, HBA 3, HBD 2, PSA 73.42, QED 0.23
Compound (SMILES): Cc1nn(Cc2ccccc2)c(=O)c2nc(C)n3nc(-c4ccccc4)cc3c12
InChIKey: GKMOVBXNXJHZPK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-A1 cells after 60 mins
Measurement: Ki = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 381.44, ALogP 3.77, HBA 6, HBD 0, PSA 65.08, QED 0.48
Compound (SMILES): CCCCn1c(S)nnc1-c1ccc(S(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: ZDHPUCHUDOZCBL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 452.4, ALogP 4.63, HBA 6, HBD 1, PSA 64.85, QED 0.55
Compound (SMILES): Cn1nc2c(c1C(F)(F)C(F)(F)F)CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2
InChIKey: UZZQTYSAGWOFHA-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human dipeptidylpeptidase VII (QPP)
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 452.37, ALogP 3.2, HBA 4, HBD 1, PSA 64.15, QED 0.71
Compound (SMILES): CSc1ccc(-c2nc3c(s2)CN(C(=O)C[C@H](N)Cc2cc(F)ccc2F)CC3)cc1
InChIKey: DIBSNMAGIMNXLS-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human dipeptidylpeptidase VII (QPP)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 459.59, ALogP 4.66, HBA 5, HBD 1, PSA 59.22, QED 0.55
Compound (SMILES): COc1ccc([C@@H](O)C[C@H]2c3cc(OC)c(OC)cc3CCN2C)cc1
InChIKey: BFMVLFRBLSHGFU-OALUTQOASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Mean inhibitory concentration against potassium channel HERG
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 357.45, ALogP 3.37, HBA 5, HBD 1, PSA 51.16, QED 0.86
Compound (SMILES): COc1cc2c(cc1OC)[C@H](C[C@H](O)c1ccc(Cl)cc1)N(C)CC2
InChIKey: MSXJZHUTIDWQBZ-ROUUACIJSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Mean inhibitory concentration against rat N-methyl-D-aspartate (NMDA) glutamate receptor 1a/2C expressed in Xenopus oocytes
Measurement: IC50 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 361.87, ALogP 4.01, HBA 4, HBD 1, PSA 41.93, QED 0.87
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)C3CCC3)ccc2n1C(C)C
InChIKey: RFCGUUWYAJNLQL-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration against human leutinizing releasing hormone receptor
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 454.55, ALogP 5.56, HBA 7, HBD 1, PSA 99.29, QED 0.27
Compound (SMILES): Cc1[nH]c2nc(N)nc(O)c2c1Sc1ccc(F)c(Cl)c1
InChIKey: GSKBEIGRQGDXAX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory concentration against human dihydrofolate reductase
Measurement: IC50 > 31000 nM (pChEMBL 4.508999824523926)
Descriptors: MW 324.77, ALogP 3.5, HBA 5, HBD 3, PSA 87.82, QED 0.67
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1C(=O)OCC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: HYVXUIONWPXUDB-UWWQBHOKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory concentration against human cathepsin B by fluorescence assay using 10 uM Cbz-Phe-Arg-AMC
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 418.49, ALogP 2.67, HBA 6, HBD 2, PSA 110.8, QED 0.47
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)NC(C)(C)C)ccc2n1Cc1ccccc1
InChIKey: WOUWDEDSFHKJAE-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration against human leutinizing releasing hormone receptor
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 519.63, ALogP 6.21, HBA 7, HBD 2, PSA 111.32, QED 0.16
Compound (SMILES): Cn1nc(-c2ccc(F)cc2)c2c1CCN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)C2
InChIKey: YHOZNOCZDGPQFN-GOSISDBHSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human dipeptidylpeptidase VII (QPP)
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 428.46, ALogP 3.35, HBA 4, HBD 1, PSA 64.15, QED 0.68
Compound (SMILES): N[C@@H](CC(=O)N1CCc2nc(C3CC3)oc2C1)Cc1cc(F)ccc1F
InChIKey: PNSBKUPVYFGFQD-CQSZACIVSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human dipeptidylpeptidase VII (QPP)
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 361.39, ALogP 2.68, HBA 4, HBD 1, PSA 72.36, QED 0.89
Compound (SMILES): Cc1[nH]c2nc(N)nc(O)c2c1Sc1ccc(F)c(F)c1
InChIKey: AZADZTJNTACNKV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory concentration against human dihydrofolate reductase
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 308.31, ALogP 2.98, HBA 5, HBD 3, PSA 87.82, QED 0.68
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1C[C@H](C)C[C@H](C)C1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: ZXHXXGCJLDYHEB-QIYLELGZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory concentration against human cathepsin B by fluorescence assay using 10 uM Cbz-Phe-Arg-AMC
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 416.56, ALogP 4.54, HBA 4, HBD 2, PSA 84.5, QED 0.58
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2oc3ncnc(N)c3c2-c2ccc(-c3ccccc3)cc2)c1
InChIKey: YPTADYIVARXAPS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human vascular endothelial growth factor receptor 2
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 456.53, ALogP 5.18, HBA 6, HBD 2, PSA 111.11, QED 0.38
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)C(C)(C)C)ccc2n1C(C)C
InChIKey: PWJMADQXISVYFR-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration against human leutinizing releasing hormone receptor
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 456.57, ALogP 5.81, HBA 7, HBD 1, PSA 99.29, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc(N/C(S)=N/Cc3ccccn3)cc2)cc1
InChIKey: OZLFRKMQDMTYMM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 491.62, ALogP 2.11, HBA 6, HBD 4, PSA 143.61, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C(\S)Nc2ccc(S(=O)(=O)NCc3ccc(S(N)(=O)=O)cc3)cc2)cc1
InChIKey: FVXNMVPGHHCFPE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 583.74, ALogP 1.4, HBA 7, HBD 5, PSA 190.88, QED 0.14
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccoc1
InChIKey: DMJGJEOQFVLVQU-PUHATCMVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: GR-mediated transrepression of IL-6 in human A549 lung carcinoma cells
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 378.45, ALogP 5.08, HBA 4, HBD 1, PSA 51.19, QED 0.69
Compound (SMILES): CC(C)ON([C@H](CCNC(=O)CCCNC(=O)c1cccc(C(=O)NCCCC(=O)NCC[C@H](C(=O)NO)N(OC(C)C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)c1)C(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: QTGQZAQZBAEHLR-URZIEALYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2 in MMPi assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 1115.3
Compound (SMILES): CC(C)ON([C@H](CCNC(=O)c1cccc(C(=O)NCC[C@H](C(=O)O)N(OC(C)C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)c1)C(=O)O)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: WAYKDGBJSUBARX-NCRNUEESSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 in MMPi assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 915.06, ALogP 6.23, HBA 10, HBD 4, PSA 226.02, QED 0.06
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C2C1
InChIKey: MIJYXULNPSFWEK-FQRDBSNUSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 456.71, ALogP 7.23, HBA 2, HBD 2, PSA 57.53, QED 0.41