lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C)CO
InChIKey: IPVYNYWIRWMRHH-JPMGXVIASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity towards Cannabinoid receptor 2 from mouse spleen membranes using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 339.56, ALogP 5.52, HBA 2, HBD 2, PSA 49.33, QED 0.27
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@H](C)CO
InChIKey: ADRRUPVKLINJKD-FNUGXZCYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity towards Cannabinoid receptor 2 from mouse spleen membranes using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 337.55, ALogP 5.3, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): CC(C)(C)c1ccc(C(c2cccc(O)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: ZDRADNOKATWGBW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity using strips of guinea pig ileum longitudinal muscle myenteric plexus.
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 413.61, ALogP 6.73, HBA 2, HBD 1, PSA 23.47, QED 0.5
Compound (SMILES): CCCCOc1ccc(-n2cnc(C)c2)cc1
InChIKey: ITXWTUUAROJZDN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Concentration required to inhibit cytochrome P450 2C9.
Measurement: IC50 = 6880 nM (pChEMBL 5.159999847412109)
Descriptors: MW 230.31, ALogP 3.36, HBA 3, HBD 0, PSA 27.05, QED 0.74
Compound (SMILES): O=C(O)/C=C(\CC(=O)O)C(=O)O
InChIKey: GTZCVFVGUGFEME-HNQUOIGGSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 174.11, ALogP -0.44, HBA 3, HBD 3, PSA 111.9, QED 0.5
Compound (SMILES): CN(C)C(=N)c1ccc(/C=C2\CCCC/C(=C\c3ccc(C(=N)N(C)C)cc3)C2=O)cc1
InChIKey: ACQPTINNLFSDRI-BFAHVLGLSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibition of bovine trypsin (Trp).
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 428.58, ALogP 5.07, HBA 3, HBD 2, PSA 71.25, QED 0.31
Compound (SMILES): N=C(N)c1ccc(/C=C2\CCC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: JHWOURGIDUVUSO-KLCVKJMQSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibition of bovine trypsin(Trp).
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 358.45, ALogP 3.47, HBA 3, HBD 4, PSA 116.81, QED 0.38
Compound (SMILES): N=C(N)c1ccc(/C=C2\CCCCC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: SCZBXBBBMCBNSK-OZNQKUEASA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibition of bovine trypsin(Trp).
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 386.5, ALogP 4.25, HBA 3, HBD 4, PSA 116.81, QED 0.36
Compound (SMILES): CCCCOc1ccc(-c2cc[n+](C)[nH]2)cc1
InChIKey: VMKNDIQDOBATQU-UHFFFAOYSA-O
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of cytochrome P450 CYP2C19
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 231.32, ALogP 2.69, HBA 1, HBD 1, PSA 28.9, QED 0.62
Compound (SMILES): CCCCOc1ccc(-c2ccnn2C)cc1
InChIKey: DWBVBONATVNRGC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Concentration required to inhibit cytochrome P450 2C9.
Measurement: IC50 = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 230.31, ALogP 3.27, HBA 3, HBD 0, PSA 27.05, QED 0.74
Compound (SMILES): CCCCOc1ccc(-c2oncc2C)cc1
InChIKey: KWEADCNYIUWGLT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Concentration required to inhibit cytochrome P450 2C9.
Measurement: IC50 = 8180 nM (pChEMBL 5.090000152587891)
Descriptors: MW 231.29, ALogP 3.83, HBA 3, HBD 0, PSA 35.26, QED 0.73
Compound (SMILES): CCOC(C)c1ccc2c(c1)c1c3c(c4c(c1n2CCCO)Cc1ccccc1-4)C(=O)NC3
InChIKey: ZGDQUQUBRNXFSB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibitory concentration against human vascular endothelial growth factor receptor 2
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 440.54, ALogP 5.09, HBA 4, HBD 2, PSA 63.49, QED 0.39
Compound (SMILES): CCCCOc1ccc(-c2cc(C)no2)cc1
InChIKey: XEKAEMQSBUSNIO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Concentration required to inhibit cytochrome P450 2C9.
Measurement: IC50 = 5220 nM (pChEMBL 5.28000020980835)
Descriptors: MW 231.29, ALogP 3.83, HBA 3, HBD 0, PSA 35.26, QED 0.73
Compound (SMILES): N=C(N)c1ccc(/C=C2\CCCCCCC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: NTOPOHYVAZXHQE-LKNRODPVSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibition of bovine trypsin(Trp).
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 414.55, ALogP 5.04, HBA 3, HBD 4, PSA 116.81, QED 0.32
Compound (SMILES): CCCCOc1ccc(-c2cnco2)cc1
InChIKey: PSSBWTPALOUROH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of cytochrome P450 CYP2C19
Measurement: IC50 < 46 nM (pChEMBL 7.336999893188477)
Descriptors: MW 217.27, ALogP 3.52, HBA 3, HBD 0, PSA 35.26, QED 0.72
Compound (SMILES): COc1ccc2c3c1O[C@H]1c4c(c(-c5ccccc5)cn4Cc4ccccc4)C[C@@]4(O)C(C2)N(C)CC[C@]314
InChIKey: KBKTWSOCLDXSQT-OSLYBJCVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards recombinant human Opioid receptor kappa 1 transfected in to CHO cells for the displacement of [3H]U-69593
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 504.63, ALogP 5.13, HBA 5, HBD 1, PSA 46.86, QED 0.42
Compound (SMILES): N=C(N)c1ccc(/C=C2\CC(c3ccccc3)C/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: AZEBIQNLHDOUAO-KOJZRSEWSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibition of bovine trypsin(Trp).
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 434.54, ALogP 4.87, HBA 3, HBD 4, PSA 116.81, QED 0.26
Compound (SMILES): CCCCOc1ccc(-c2ncc[nH]2)cc1
InChIKey: QBXIGUJIZJQJQP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Concentration required to inhibit cytochrome P450 2C9.
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 216.28, ALogP 3.26, HBA 2, HBD 1, PSA 37.91, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)N2C/C(=N\OC(C)(C)C)C[C@@H]2C(=O)NO)cc1
InChIKey: WXUQPWYPRTYWIR-JVVDOCDTSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition activity of human recombinant stromelysin (Matrix metalloprotease-3)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 385.44, ALogP 1.13, HBA 7, HBD 2, PSA 117.53, QED 0.58
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C/C(=N\O)C[C@@H]2C(=O)NO)cc1
InChIKey: BKIYUSXBJJEODV-VQCBNXJZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition activity of human recombinant stromelysin (Matrix metalloprotease-3)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 371.42, ALogP 0.96, HBA 7, HBD 3, PSA 128.53, QED 0.28
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4[nH]cc(-c5ccccc5)c4C[C@@]4(O)C(C2)N(CC2CC2)CC[C@]314
InChIKey: HELJBCMRZADMRA-OZCDKMRVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards recombinant human Opioid receptor kappa 1 transfected in to CHO cells for the displacement of [3H]U-69593
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 440.54, ALogP 4.09, HBA 4, HBD 3, PSA 68.72, QED 0.57
Compound (SMILES): N=C(N)c1ccc(/C=C2/CCCC/C(=C/c3ccc(C(N)=O)cc3)C2=O)cc1
InChIKey: BWVHRWKRSPMRHO-AXPXABNXSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibition of bovine trypsin(Trp).
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 373.46, ALogP 3.68, HBA 3, HBD 3, PSA 110.03, QED 0.33
Compound (SMILES): CN(C)C(=N)c1ccc(/C=C2/CCCC/C(=C/c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: RXIPPQMJCYDVEA-UFUIKGBBSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibition of bovine trypsin(Trp).
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 400.53, ALogP 4.47, HBA 3, HBD 3, PSA 94.03, QED 0.31
Compound (SMILES): Cc1ccc(-c2cn(Cc3ccccc3)c3c2C[C@@]2(O)C4Cc5ccc(O)c6c5[C@@]2(CCN4CC2CC2)[C@H]3O6)cc1
InChIKey: IHKXHYSWZMLTBZ-CCLUMUJRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards recombinant human Opioid receptor kappa 1 transfected in to CHO cells for the displacement of 9 (kappa)
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 544.7, ALogP 5.92, HBA 5, HBD 2, PSA 57.86, QED 0.33
Compound (SMILES): CCCCOc1ccc(-c2c[nH]cn2)cc1
InChIKey: VSYIEXFPNPTQGT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of cytochrome P450 CYP2C19
Measurement: IC50 > 46 nM (pChEMBL 7.336999893188477)
Descriptors: MW 216.28, ALogP 3.26, HBA 2, HBD 1, PSA 37.91, QED 0.78
Compound (SMILES): CCCCOc1ccc(-c2ccncc2)cc1
InChIKey: CFJNAALMLFXEDF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of cytochrome P450 CYP2C19
Measurement: IC50 < 46 nM (pChEMBL 7.336999893188477)
Descriptors: MW 227.31, ALogP 3.93, HBA 2, HBD 0, PSA 22.12, QED 0.72
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2C/C(=N\OC)C[C@@H]2C(=O)NO)cc1
InChIKey: QRDYOYPORKWZCP-YDRQLGOLSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition activity of human recombinant stromelysin (Matrix metalloprotease-3)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 357.39, ALogP 0.36, HBA 7, HBD 2, PSA 117.53, QED 0.56
Compound (SMILES): C=C1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OCCC)cc2)C1
InChIKey: MKKSGKUWQUXKAQ-CQSZACIVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition activity of human recombinant stromelysin (Matrix metalloprotease-3)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 340.4, ALogP 1.3, HBA 5, HBD 2, PSA 95.94, QED 0.46
Compound (SMILES): N=C(N)c1ccc(/C=C2/CCCCC/C(=C/c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: SCZBXBBBMCBNSK-SIBCGJTDSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibition of bovine trypsin(Trp).
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 386.5, ALogP 4.25, HBA 3, HBD 4, PSA 116.81, QED 0.36
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCO
InChIKey: KQXDGUVSAAQARU-HZJYTTRNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity towards Cannabinoid receptor 2 from mouse spleen membranes using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.52, ALogP 4.91, HBA 2, HBD 2, PSA 49.33, QED 0.31
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCNC(=O)CCO
InChIKey: FYLOWTBDBGDCHK-DOFZRALJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity towards Cannabinoid receptor 2 from mouse spleen membranes using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 361.57, ALogP 5.63, HBA 2, HBD 2, PSA 49.33, QED 0.26
Compound (SMILES): O=C(O)Cc1ccc(O)c(O)c1
InChIKey: CFFZDZCDUFSOFZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 168.15, ALogP 0.72, HBA 3, HBD 3, PSA 77.76, QED 0.57
Compound (SMILES): N=C(N)c1ccc(/C=C2/CCC/C(=C/c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: JHWOURGIDUVUSO-BKHHGCLFSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibition of bovine trypsin(Trp).
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 358.45, ALogP 3.47, HBA 3, HBD 4, PSA 116.81, QED 0.38
Compound (SMILES): S=C=NCCc1ccccc1
InChIKey: IZJDOKYDEWTZSO-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Mixed inhibition of CYP2A6 (unknown origin)
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 163.24, ALogP 2.33, HBA 2, HBD 0, PSA 12.36, QED 0.49
Compound (SMILES): C=C1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1
InChIKey: CBDXJWSRGWXYPR-GFCCVEGCSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibition of matrilysin (Matrix metalloprotease-7, MMP-7)
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 312.35, ALogP 0.52, HBA 5, HBD 2, PSA 95.94, QED 0.48
Compound (SMILES): Nc1ncnc2c1nc(Br)n2Cc1ccccc1
InChIKey: OUPAEJUFVKPEHM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 304.15, ALogP 2.22, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): CCOC(=O)N1C/C(=C\c2ccc(C(=N)N)cc2)C(=O)/C(=C/c2ccc(C(=N)N)cc2)C1
InChIKey: TWZIVIWYTGUGQA-AYKLPDECSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibition of bovine trypsin(Trp).
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 431.5, ALogP 2.76, HBA 5, HBD 4, PSA 146.35, QED 0.33
Compound (SMILES): C=C(CC(=O)O)C(=O)O
InChIKey: LVHBHZANLOWSRM-UHFFFAOYSA-N
Target: Isocitrate lyase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WKK6
Assay: Inhibition of Mycobacterium tuberculosis ICL1 expressed in Escherichia coli BL21(DE3) using DL-isocitrate as substrate incubated for 25 mins in presence of MgCl2 by 1H NMR method
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 130.1, ALogP 0.1, HBA 2, HBD 2, PSA 74.6, QED 0.53
Compound (SMILES): N=C(N)c1ccc(/C=C2\CCCCCC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: FMUJSNADNLVZIJ-YHARCJFQSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibition of bovine trypsin(Trp).
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 400.53, ALogP 4.65, HBA 3, HBD 4, PSA 116.81, QED 0.34
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](C)CO
InChIKey: SQKRUBZPTNJQEM-AQNSPSBUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid receptor 1 from rat forebrain membranes in the absence of phenylmethanesulfonylfluoride (PMSF) using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 361.57, ALogP 5.63, HBA 2, HBD 2, PSA 49.33, QED 0.28
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC(C)(C)C
InChIKey: HZJPXXDVTLCBKG-SNPVRQPZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity towards Cannabinoid receptor 2 from mouse spleen membranes using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 359.6, ALogP 7.05, HBA 1, HBD 1, PSA 29.1, QED 0.26
Compound (SMILES): CCCCOc1ccc(-c2ccccn2)cc1
InChIKey: OVHOEGWGUASELU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Concentration required to inhibit cytochrome P450 2C9.
Measurement: IC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 227.31, ALogP 3.93, HBA 2, HBD 0, PSA 22.12, QED 0.72
Compound (SMILES): N=C(N)c1ccc(/C=C2\CC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: MGAQOPOKKIOCCX-JYFOCSDGSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibition of bovine trypsin(Trp).
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 344.42, ALogP 3.08, HBA 3, HBD 4, PSA 116.81, QED 0.39
Compound (SMILES): COCCOc1ccc2c(Nc3ccc(Cl)cc3F)ncnc2c1
InChIKey: PMDSTJDYKPKKER-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: FGFR-1 (FTK) inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.78, ALogP 4.19, HBA 5, HBD 1, PSA 56.27, QED 0.68
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCOCCN1CCOCC1
InChIKey: SPRJHDMLXZXXRJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: FGFR-1 (FTK) inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 476.94, ALogP 3.9, HBA 8, HBD 1, PSA 77.97, QED 0.44
Compound (SMILES): CCCCOc1ccc(-c2[nH]ncc2C)cc1
InChIKey: LBNCHIKFTCJSPM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of cytochrome P450 CYP2C19
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 230.31, ALogP 3.56, HBA 2, HBD 1, PSA 37.91, QED 0.8
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c(-c5ccccc5)cn4Cc4ccccc4)C[C@@]4(O)C(C2)N(CC2CC2)CC[C@]314
InChIKey: NCKIFINBXITCQE-XFTUNMJMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards recombinant human Opioid receptor kappa 1 transfected in to CHO cells for the displacement of 9 (kappa)
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 530.67, ALogP 5.61, HBA 5, HBD 2, PSA 57.86, QED 0.35
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: WQULYWDOIINWGJ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Compound was evaluated for its ability to displace [3H]L-364718 from Cholecystokinin type A receptor from rat pancreas at dose of 0.03 umol/kg
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 482.58, ALogP 4.94, HBA 4, HBD 2, PSA 90.87, QED 0.54
Compound (SMILES): O=c1c(CO)coc2cc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
InChIKey: ICAXEUYZCLRXKY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity measured at the Dopamine receptor D1 by the inhibition of [3H]SCH-23390 binding to rat striatum using unlabeled apomorphine for nonspecific binding.
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 452.48, ALogP 4.21, HBA 7, HBD 1, PSA 88.94, QED 0.42
Compound (SMILES): CCCCOc1ccc(-n2cncc2C)cc1
InChIKey: YQZHYXJLJOBTSY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of cytochrome P450 CYP2C19
Measurement: IC50 < 46 nM (pChEMBL 7.336999893188477)
Descriptors: MW 230.31, ALogP 3.36, HBA 3, HBD 0, PSA 27.05, QED 0.74
Compound (SMILES): CCCCOc1ccc(-c2cc(C)[nH]n2)cc1
InChIKey: MSHWCOQQFPXUKE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Concentration required to inhibit cytochrome P450 2C9.
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 230.31, ALogP 3.56, HBA 2, HBD 1, PSA 37.91, QED 0.8
Compound (SMILES): CCCCOc1ccc(-n2ccnc2C)cc1
InChIKey: DIVNKPFJAVQFJM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Concentration required to inhibit cytochrome P450 2C9.
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 230.31, ALogP 3.36, HBA 3, HBD 0, PSA 27.05, QED 0.74
Compound (SMILES): CCCCOc1ccc(N/C=N\O)cc1
InChIKey: KYILADUMHVWERU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Concentration required to inhibit cytochrome P450 2C9.
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 208.26, ALogP 2.69, HBA 3, HBD 2, PSA 53.85, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C#N)COCc1ccc(Cl)cc1
InChIKey: BKZONRARXHSJNN-MOPGFXCFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 436.94, ALogP 2.32, HBA 5, HBD 2, PSA 103.69, QED 0.62
Compound (SMILES): CCCCOc1ccc(-n2cncn2)cc1
InChIKey: RAXPHFURDFRYJX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of cytochrome P450 CYP2C19
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 217.27, ALogP 2.45, HBA 4, HBD 0, PSA 39.94, QED 0.72
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2C/C(=N\OC)C[C@@H]2C(=O)NO)cc1
InChIKey: NVNGYUBMJMOHQL-RQNDZEIBSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition activity of human recombinant stromelysin (Matrix metalloprotease-3)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 371.42, ALogP 0.75, HBA 7, HBD 2, PSA 117.53, QED 0.54
Compound (SMILES): CO/N=C1/C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1
InChIKey: RYMINZKMUZXTLF-CDCQXCROSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition activity of human recombinant stromelysin (Matrix metalloprotease-3)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 343.36, ALogP -0.03, HBA 7, HBD 2, PSA 117.53, QED 0.57
Compound (SMILES): CN(C)C(=N)c1ccc(/C=C2/CCCC/C(=C/c3ccc(C(=N)N(C)C)cc3)C2=O)cc1
InChIKey: ACQPTINNLFSDRI-VOOVRURASA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibition of bovine trypsin(Trp).
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 428.58, ALogP 5.07, HBA 3, HBD 2, PSA 71.25, QED 0.31
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C/C(=N\OCC)C[C@@H]2C(=O)NO)cc1
InChIKey: XJMLKUIRAXOATH-YZYPPFLQSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition activity of human recombinant stromelysin (Matrix metalloprotease-3)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 399.47, ALogP 1.53, HBA 7, HBD 2, PSA 117.53, QED 0.37
Compound (SMILES): CCN(CC)c1nc2sc3c(c2c(=O)o1)CCC3
InChIKey: GCQUOBKUEHYBMC-UHFFFAOYSA-N
Target: Bile salt-activated lipase (SINGLE PROTEIN), Bos taurus
UniProt: P30122
Assay: Inhibitory activity against bovine pancreatic CEase in presence of pNPB chromogenic substrate by spectrophotometry
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 264.35, ALogP 2.58, HBA 5, HBD 0, PSA 46.34, QED 0.85
Compound (SMILES): C[C@@H](N[C@@H](CCCCCCCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1ccccc1)C(=O)O
InChIKey: WUAZNNQUKKZSIX-HJNYFJLDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human gelatinase A (MMP-2)
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 519.69, ALogP 1.67, HBA 6, HBD 7, PSA 197.95, QED 0.08
Compound (SMILES): NC(=O)c1ccc(/C=C2/CCCC/C(=C/c3ccc(C(N)=O)cc3)C2=O)cc1
InChIKey: CCHVTCNDBANKCU-AXPXABNXSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibition of bovine trypsin(Trp).
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 374.44, ALogP 3.49, HBA 3, HBD 2, PSA 103.25, QED 0.63
Compound (SMILES): CO/N=C1/C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)C1
InChIKey: YVUNEHSVUBACDW-SDLDRHLBSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition activity of human recombinant stromelysin (Matrix metalloprotease-3)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 406.42, ALogP 1.14, HBA 8, HBD 2, PSA 130.42, QED 0.54
Compound (SMILES): CO/N=C1/C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)C1
InChIKey: KXEGEKRSCUZQMH-OJSPLJLUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition activity of human recombinant stromelysin (Matrix metalloprotease-3)
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 423.42, ALogP 1.89, HBA 7, HBD 2, PSA 117.53, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(NOC(C)(C)C)C[C@@H]2C(=O)NO)cc1
InChIKey: AJUUQAWYLUYLDD-SBXXRYSUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition activity of human recombinant stromelysin (Matrix metalloprotease-3)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 387.46, ALogP 0.65, HBA 7, HBD 3, PSA 117.2, QED 0.48
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1
InChIKey: HEKGNUXGYUZNHH-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: TLR7 Agonist Activity Assay: Engineered human embryonic kidney blue cells (HEK-Blue TLR cells; Invivogen) possessing a human TLR7-secreted embryonic alkaline phosphatase (SEAP) reporter transgene were suspended in a non-selective, culture medium (DMEM high-glucose (Invitrogen), supplemented with 10% fetal bovine serum (Sigma)). HEK-Blue TLR7 cells were added to each well of a 384-well tissue-culture plate (15,000 cells per well) and incubated 16-18 h at 37° C., 5% CO2. Compounds (100 nl) were dispensed into wells containing the HEK-Blue TLR cells and the treated cells were incubated at 37° C., 5% CO2. After 18 h treatment ten microliters of freshly-prepared Quanti-Blue reagent (Invivogen) was added to each well, incubated for 30 min (37° C., 5% CO2) and SEAP levels measured using an Envision plate reader (OD=620 nm). The half maximal effective concentration values (EC50; compound concentration which induced a response halfway between the assay baseline and maximum) were calculated.
Measurement: EC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 313.36, ALogP 1.93, HBA 6, HBD 2, PSA 98.82, QED 0.68
Compound (SMILES): CC(=C1CCN(C2CCN(C(=O)c3ccc(F)c4ccccc34)CC2)CC1)c1ccc([S+]([O-])C(C)C)cc1
InChIKey: BERXHPPZKOVMEH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity for human Muscarinic acetylcholine receptor M2
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 532.73, ALogP 6.67, HBA 3, HBD 0, PSA 46.61, QED 0.34
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2c(c(-c4ccccc4)cn2Cc2ccccc2)C[C@@]3(O)C1C5
InChIKey: MEJFDGHXWAVSFS-ZCPWPLGKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards recombinant human Opioid receptor kappa 1 transfected in to CHO cells for the displacement of [3H]U-69593
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 490.6, ALogP 4.83, HBA 5, HBD 2, PSA 57.86, QED 0.43
Compound (SMILES): CCCCOc1ccc(-c2cnccn2)cc1
InChIKey: CWDVFUCLYPBQNG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Concentration required to inhibit cytochrome P450 2C9.
Measurement: IC50 = 36800 nM (pChEMBL 4.429999828338623)
Descriptors: MW 228.29, ALogP 3.32, HBA 3, HBD 0, PSA 35.01, QED 0.74
Compound (SMILES): CO/N=C1/C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)C1
InChIKey: USIBDKCJHKIPNX-VJOZSWGJSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition activity of human recombinant stromelysin (Matrix metalloprotease-3)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 405.43, ALogP 1.75, HBA 7, HBD 2, PSA 117.53, QED 0.56
Compound (SMILES): CONC1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1
InChIKey: OJLWCTMBGWSVFC-FFFFSGIJSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition activity of human recombinant stromelysin (Matrix metalloprotease-3)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 345.38, ALogP -0.52, HBA 7, HBD 3, PSA 117.2, QED 0.47
Compound (SMILES): C=C1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)C1
InChIKey: CYBDDZKSRZPTQR-QGZVFWFLSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition activity of human recombinant stromelysin (Matrix metalloprotease-3)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 374.42, ALogP 2.3, HBA 5, HBD 2, PSA 95.94, QED 0.48
Compound (SMILES): CCOC(=O)N1C/C(=C/c2ccc(C(=N)N)cc2)C(=O)/C(=C\c2ccc(C(=N)N)cc2)C1
InChIKey: TWZIVIWYTGUGQA-YZLQMOBTSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibition of bovine trypsin(Trp).
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 431.5, ALogP 2.76, HBA 5, HBD 4, PSA 146.35, QED 0.33
Compound (SMILES): O=C(O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: WWEKTFINADFAEC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 239.23, ALogP 3.19, HBA 3, HBD 1, PSA 63.33, QED 0.75
Compound (SMILES): NS(=O)(=O)OC1CCCCC1
InChIKey: JWOSTXBESVWMJW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 179.24, ALogP 0.54, HBA 3, HBD 1, PSA 69.39, QED 0.67
Compound (SMILES): N=C(N)c1ccc(/C=C2/CCCCCCC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: NTOPOHYVAZXHQE-SWRBISBUSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibition of bovine trypsin(Trp).
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 414.55, ALogP 5.04, HBA 3, HBD 4, PSA 116.81, QED 0.32
Compound (SMILES): c1nc(CC2CCCNC2)c[nH]1
InChIKey: KPAJJCMZSUJZLQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibitory activity determined by the inhibition of cAMP- stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H3 receptor
Measurement: EC50 = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 165.24, ALogP 0.95, HBA 2, HBD 2, PSA 40.71, QED 0.68
Compound (SMILES): N=C(N)c1ccc(/C=C2/CC(c3ccccc3)C/C(=C/c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: AZEBIQNLHDOUAO-MQDDAKQZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibition of bovine trypsin(Trp).
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 434.54, ALogP 4.87, HBA 3, HBD 4, PSA 116.81, QED 0.26
Compound (SMILES): c1nc(CCC2CCNCC2)c[nH]1
InChIKey: XSOYKCANSOSZRB-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibitory activity determined by the inhibition of cAMP- stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H4 receptor
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 179.27, ALogP 1.34, HBA 2, HBD 2, PSA 40.71, QED 0.73
Compound (SMILES): c1nc(C2CCNCC2)c[nH]1
InChIKey: NNDJCSXUAYKMAA-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibitory activity determined by the inhibition of cAMP- stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H4 receptor
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 151.21, ALogP 0.88, HBA 2, HBD 2, PSA 40.71, QED 0.63
Compound (SMILES): NS(=O)(=O)OCCCCl
InChIKey: UKDMPBWGULHLIR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 173.62, ALogP -0.16, HBA 3, HBD 1, PSA 69.39, QED 0.47
Compound (SMILES): CCCCOc1ccc(-c2cccnc2)cc1
InChIKey: ATLLIISCQQKAQI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Concentration required to inhibit cytochrome P450 2C9.
Measurement: IC50 = 7520 nM (pChEMBL 5.119999885559082)
Descriptors: MW 227.31, ALogP 3.93, HBA 2, HBD 0, PSA 22.12, QED 0.72
Compound (SMILES): CCCCOc1cccc(-c2ccno2)c1
InChIKey: WQYJPEHBLXPHHJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Concentration required to inhibit cytochrome P450 2C9.
Measurement: IC50 = 7740 nM (pChEMBL 5.110000133514404)
Descriptors: MW 217.27, ALogP 3.52, HBA 3, HBD 0, PSA 35.26, QED 0.72
Compound (SMILES): CCCCOc1ccccc1-c1ccno1
InChIKey: GCLVZVSTRWZGFK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Concentration required to inhibit cytochrome P450 2C9.
Measurement: IC50 = 6090 nM (pChEMBL 5.210000038146973)
Descriptors: MW 217.27, ALogP 3.52, HBA 3, HBD 0, PSA 35.26, QED 0.72
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C/C(=N\OC)C[C@@H]2C(=O)NO)cc1
InChIKey: OCZKLINSAMKTBK-PWDRBQJJSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition activity of human recombinant stromelysin (Matrix metalloprotease-3)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 385.44, ALogP 1.14, HBA 7, HBD 2, PSA 117.53, QED 0.39
Compound (SMILES): COC(=O)C1C/C(=C/c2ccc(C(=N)N)cc2)C(=O)/C(=C\c2ccc(C(=N)N)cc2)C1
InChIKey: DFAIXITYTZBSLF-BJPQZVBLSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibition of bovine trypsin(Trp).
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 416.48, ALogP 2.87, HBA 5, HBD 4, PSA 143.11, QED 0.26
Compound (SMILES): COC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CC1CC1
InChIKey: ZGFXSRVXZARDSQ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity towards Norepinephrine transporter rat cerebral cortical homogenates by [3H]nisoxetine displacement.
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 425.31, ALogP 3.81, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): CCCCCCCCCC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1
InChIKey: KTYADSSNJMMACA-NHTMILBNSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human gelatinase A (MMP-2)
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 475.67, ALogP 5.12, HBA 4, HBD 4, PSA 107.53, QED 0.22
Compound (SMILES): N=C(N)c1ccc(/C=C2/CC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: MGAQOPOKKIOCCX-MJZABRMRSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibition of bovine trypsin(Trp).
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 344.42, ALogP 3.08, HBA 3, HBD 4, PSA 116.81, QED 0.39
Compound (SMILES): N=C(N)c1ccc(/C=C2/CC(C(=O)O)C/C(=C/c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: NWPZUULDPCZPBE-XFQWXJFMSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibition of bovine trypsin(Trp).
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 402.45, ALogP 2.79, HBA 4, HBD 5, PSA 154.11, QED 0.3
Compound (SMILES): Cc1nc2ccccc2n1-c1ccccc1
InChIKey: MGKPDVRJFZOSFV-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 208.26, ALogP 3.33, HBA 2, HBD 0, PSA 17.82, QED 0.6
Compound (SMILES): N=C(N)c1ccc(/C=C2/CC(c3ccccc3)C/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: AZEBIQNLHDOUAO-WJVNUPORSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibition of bovine trypsin(Trp).
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 434.54, ALogP 4.87, HBA 3, HBD 4, PSA 116.81, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCCCCCCN)N[C@H](C)C(=O)O)C(=O)Nc1ccccc1
InChIKey: BJHMYZYTJBIHAQ-PUHATCMVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human gelatinase A (MMP-2)
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 476.66, ALogP 3.67, HBA 5, HBD 5, PSA 133.55, QED 0.21
Compound (SMILES): CCCCCCCC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1
InChIKey: QSYNMGQKALWUKE-HJNYFJLDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human gelatinase A (MMP-2)
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 447.62, ALogP 4.34, HBA 4, HBD 4, PSA 107.53, QED 0.28
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C/C(=N\OCC(C)C)C[C@@H]2C(=O)NO)cc1
InChIKey: GWZMHEYDUOAMNJ-AFDUHFSSSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition activity of human recombinant stromelysin (Matrix metalloprotease-3)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 427.52, ALogP 2.16, HBA 7, HBD 2, PSA 117.53, QED 0.34
Compound (SMILES): CC(C)(C)O/N=C1/C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)C1
InChIKey: YBRVBUDXSMPLGQ-YPFLROGLSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition activity of human recombinant stromelysin (Matrix metalloprotease-3)
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 465.5, ALogP 3.06, HBA 7, HBD 2, PSA 117.53, QED 0.5
Compound (SMILES): CCOC(=O)N1C/C(=C/c2ccc(C(=N)N)cc2)C(=O)/C(=C/c2ccc(C(=N)N)cc2)C1
InChIKey: TWZIVIWYTGUGQA-UHWBUFEVSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibition of bovine trypsin(Trp).
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 431.5, ALogP 2.76, HBA 5, HBD 4, PSA 146.35, QED 0.33
Compound (SMILES): COC(=O)C1C/C(=C/c2ccc(C(=N)N)cc2)C(=O)/C(=C/c2ccc(C(=N)N)cc2)C1
InChIKey: DFAIXITYTZBSLF-OMYAATJGSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibition of bovine trypsin(Trp).
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 416.48, ALogP 2.87, HBA 5, HBD 4, PSA 143.11, QED 0.26
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C/C(=N\N3CCNCC3)C[C@@H]2C(=O)NO)cc1
InChIKey: AWPBSKGASHYAHG-AFDUHFSSSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibition of matrilysin (Matrix metalloprotease-7, MMP-7)
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 439.54, ALogP 0.4, HBA 8, HBD 3, PSA 123.57, QED 0.3
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C/C(=N\OCc3ccccc3)C[C@@H]2C(=O)NO)cc1
InChIKey: UBBBKPVDKLDZNE-AXVPLRHPSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition activity of human recombinant stromelysin (Matrix metalloprotease-3)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 461.54, ALogP 2.71, HBA 7, HBD 2, PSA 117.53, QED 0.32
Compound (SMILES): c1ccc(Cn2cnc3ccccc32)cc1
InChIKey: MNEIJGDSFRHGMS-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 208.26, ALogP 3.08, HBA 2, HBD 0, PSA 17.82, QED 0.63
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C(Cc2cccc(C(N)N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1
InChIKey: AJKIEWKQNYUUAZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin expressed as dissociation constant
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 615.84, ALogP 4.16, HBA 7, HBD 3, PSA 148.06, QED 0.32
Compound (SMILES): COC(=O)C1C/C(=C\c2ccc(C(=N)N)cc2)C(=O)/C(=C/c2ccc(C(=N)N)cc2)C1
InChIKey: DFAIXITYTZBSLF-XOBNHNQQSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibition of bovine trypsin(Trp).
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 416.48, ALogP 2.87, HBA 5, HBD 4, PSA 143.11, QED 0.26
Compound (SMILES): CCCCOc1ccc(-c2cc[nH]n2)cc1
InChIKey: TVVGACWXAKCONN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Concentration required to inhibit cytochrome P450 2C9.
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 216.28, ALogP 3.26, HBA 2, HBD 1, PSA 37.91, QED 0.78
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C/C(=N\N3CCOCC3)C[C@@H]2C(=O)NO)cc1
InChIKey: KUDBVBLUURDAMX-CTBJKRMSSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibition of matrilysin (Matrix metalloprotease-7, MMP-7)
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 440.52, ALogP 0.82, HBA 8, HBD 2, PSA 120.77, QED 0.35
Compound (SMILES): O=C(NO)[C@H]1C/C(=N/Oc2ccccc2)CN1S(=O)(=O)c1ccc(Oc2ccncc2)cc1
InChIKey: GPLRECXXBJTJRJ-FFAHCDIZSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibition of matrilysin (Matrix metalloprotease-7, MMP-7)
Measurement: IC50 = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 468.49, ALogP 2.58, HBA 8, HBD 2, PSA 130.42, QED 0.4
Compound (SMILES): N=C(N)c1ccc(/C=C2/CCCCCC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: FMUJSNADNLVZIJ-KBNZVFGVSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibition of bovine trypsin(Trp).
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 400.53, ALogP 4.65, HBA 3, HBD 4, PSA 116.81, QED 0.34
Compound (SMILES): N=C(N)c1ccc(/C=C2\CC(C(=O)O)C/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: NWPZUULDPCZPBE-BEQMOXJMSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibition of bovine trypsin(Trp).
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 402.45, ALogP 2.79, HBA 4, HBD 5, PSA 154.11, QED 0.3
Compound (SMILES): CC(C)(C)O/N=C1/C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)C1
InChIKey: BUOKQWSUTKFXOW-NLKUQUHMSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition activity of human recombinant stromelysin (Matrix metalloprotease-3)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 448.5, ALogP 2.31, HBA 8, HBD 2, PSA 130.42, QED 0.51
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C/C(=N\OC(C)(C)C)C[C@@H]2C(=O)NO)cc1
InChIKey: FIAWLFURFKPROF-RHTHQAGFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition activity of human recombinant stromelysin (Matrix metalloprotease-3)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 427.52, ALogP 2.31, HBA 7, HBD 2, PSA 117.53, QED 0.37
Compound (SMILES): N=C(N)c1ccc(/C=C2/CCCCC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: SCZBXBBBMCBNSK-TVGQLCNQSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibition of bovine trypsin(Trp).
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 386.5, ALogP 4.25, HBA 3, HBD 4, PSA 116.81, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCCCc2ccccc2)C(C)C(=O)NO)cc1
InChIKey: PPHAWIZVVUURJO-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3 (MMP-3), stromelysin-1
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 405.52, ALogP 3.39, HBA 5, HBD 2, PSA 92.7, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)C(C)(CCCCc2ccccc2)CC(=O)NO)cc1
InChIKey: ZTJKUSGWPHJXES-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3 (MMP-3), stromelysin-1
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 405.52, ALogP 3.54, HBA 5, HBD 2, PSA 92.7, QED 0.36
Compound (SMILES): CONC1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)C1
InChIKey: JBWUJRFOXXRXHG-LRHAYUFXSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition activity of human recombinant stromelysin (Matrix metalloprotease-3)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 407.45, ALogP 1.27, HBA 7, HBD 3, PSA 117.2, QED 0.47
Compound (SMILES): COCCOc1ccc(S(=O)(=O)N2CC(NOC)C[C@@H]2C(=O)NO)cc1
InChIKey: AKTPDJLIUXRMDA-SBXXRYSUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition activity of human recombinant stromelysin (Matrix metalloprotease-3)
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 389.43, ALogP -0.5, HBA 8, HBD 3, PSA 126.43, QED 0.29
Compound (SMILES): N=C(N)c1ccc(/C=C2/CCC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: JHWOURGIDUVUSO-MGYAYREDSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibition of bovine trypsin(Trp).
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 358.45, ALogP 3.47, HBA 3, HBD 4, PSA 116.81, QED 0.38
Compound (SMILES): CCCCOc1ccc(-c2nn[nH]n2)cc1
InChIKey: DDBBWDREHWCNNG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Concentration required to inhibit cytochrome P450 2C9.
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 218.26, ALogP 2.05, HBA 4, HBD 1, PSA 63.69, QED 0.78
Compound (SMILES): CCCCOc1ccc(-c2cc[nH]c2)cc1
InChIKey: BMFUKBQBNCLWGI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Concentration required to inhibit cytochrome P450 2C9.
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 215.3, ALogP 3.86, HBA 1, HBD 1, PSA 25.02, QED 0.75
Compound (SMILES): CCCCOc1ccc(-c2ccncn2)cc1
InChIKey: RWCVRTQNDKYRGG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of cytochrome P450 CYP2C19
Measurement: IC50 > 46 nM (pChEMBL 7.336999893188477)
Descriptors: MW 228.29, ALogP 3.32, HBA 3, HBD 0, PSA 35.01, QED 0.74
Compound (SMILES): C=C1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OCCOC)cc2)C1
InChIKey: RQEBSVZFRXVOLZ-CQSZACIVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition activity of human recombinant stromelysin (Matrix metalloprotease-3)
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 356.4, ALogP 0.54, HBA 6, HBD 2, PSA 105.17, QED 0.32
Compound (SMILES): C=C1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OCCCC)cc2)C1
InChIKey: WGVFUINCAVSVGT-OAHLLOKOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition activity of human recombinant stromelysin (Matrix metalloprotease-3)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 354.43, ALogP 1.69, HBA 5, HBD 2, PSA 95.94, QED 0.34
Compound (SMILES): COC(=O)C1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: JJLGQWCKMHPBEB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin expressed as dissociation constant
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 522.63, ALogP 2.43, HBA 6, HBD 3, PSA 142.65, QED 0.24