lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(c3ccc(O)cc3)C2=O)cc1
InChIKey: SSRNFZVWAZNIOY-GDNBJRDFSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells with respect to NADH
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 343.43, ALogP 3.81, HBA 5, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(-c2cccc(Cl)c2Cl)o1
InChIKey: WVMZZSRDJRQJDI-WDZFZDKYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 356.25, ALogP 4.74, HBA 4, HBD 1, PSA 42.24, QED 0.62
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1
InChIKey: VRRGUXZKRFEHEL-SDQBBNPISA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells with respect to NADH
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 356.25, ALogP 4.74, HBA 4, HBD 1, PSA 42.24, QED 0.62
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(-c2cccc(Cl)c2)o1
InChIKey: QRVTWPJZFXYJFK-GHXNOFRVSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells with respect to NADH
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 321.81, ALogP 4.09, HBA 4, HBD 1, PSA 42.24, QED 0.67
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: PQCBMLVRDBJEMS-SDQBBNPISA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells with respect to NADH
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 356.25, ALogP 4.74, HBA 4, HBD 1, PSA 42.24, QED 0.62
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(-c2cc(Cl)cc(Cl)c2)o1
InChIKey: SULFIKDZDGQWBD-SDQBBNPISA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells with respect to NADH
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 356.25, ALogP 4.74, HBA 4, HBD 1, PSA 42.24, QED 0.62
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(-c2ccccc2Cl)o1
InChIKey: IHYIQEBEGTWEDV-GHXNOFRVSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR by ELISA
Measurement: IC50 = 79500 nM (pChEMBL 4.099999904632568)
Descriptors: MW 321.81, ALogP 4.09, HBA 4, HBD 1, PSA 42.24, QED 0.67
Compound (SMILES): COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1O
InChIKey: FPLMIPQZHHQWHN-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 by EROD assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 316.27, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.57
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3cc(Cl)ccc3O)no2)cc1
InChIKey: QCGLANSEHHDGNF-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 344.75, ALogP 3.96, HBA 5, HBD 2, PSA 84.59, QED 0.7
Compound (SMILES): COc1ccc(C(=O)Nc2nccs2)cc1
InChIKey: PPERAEKJEHRHOY-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 234.28, ALogP 2.4, HBA 4, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): O=CCOc1ccccc1-c1ccc(F)c(F)c1F
InChIKey: SHBOZVYTDQJORM-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 266.22, ALogP 3.35, HBA 2, HBD 0, PSA 26.3, QED 0.63
Compound (SMILES): CCCc1ccc(-c2ccccc2OCC=O)c(F)c1F
InChIKey: WMMHHGWEKUWSLN-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 290.31, ALogP 4.16, HBA 2, HBD 0, PSA 26.3, QED 0.75
Compound (SMILES): COc1cc(C(=O)Nc2nccs2)cc(OC)c1OC
InChIKey: XSAYHNGEJLPKEX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 294.33, ALogP 2.42, HBA 6, HBD 1, PSA 69.68, QED 0.92
Compound (SMILES): CC(C)Cc1ccc(-c2ccccc2OCC=O)c(F)c1F
InChIKey: DKFPXJJEONKADI-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 304.34, ALogP 4.41, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): c1cncc(Nc2ncc(-c3ccncn3)c(-c3ccco3)n2)c1
InChIKey: YRPIMMMBNUUYLG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 316.32, ALogP 3.33, HBA 7, HBD 1, PSA 89.62, QED 0.62
Compound (SMILES): c1coc(-c2nc(Nc3cncnc3)ncc2-c2ccncn2)c1
InChIKey: MIWVUJKIMLESNF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [2H]NECA from human A3 receptor expressed in HeLa cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 317.31, ALogP 2.73, HBA 8, HBD 1, PSA 102.51, QED 0.61
Compound (SMILES): c1coc(-c2nc(Nc3cnccn3)ncc2-c2ccncn2)c1
InChIKey: DLVGZMIEBGCZOC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [2H]NECA from human A3 receptor expressed in HeLa cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 317.31, ALogP 2.73, HBA 8, HBD 1, PSA 102.51, QED 0.61
Compound (SMILES): COc1ccc(Nc2ncc(-c3ccncn3)c(-c3ccco3)n2)cn1
InChIKey: KFVNLZHVGOLGOY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [2H]NECA from human A3 receptor expressed in HeLa cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 346.35, ALogP 3.34, HBA 8, HBD 1, PSA 98.85, QED 0.59
Compound (SMILES): COc1ncc(Nc2ncc(-c3ccncn3)c(-c3ccco3)n2)cn1
InChIKey: ONXHHAADYYTDKN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [2H]NECA from human A3 receptor expressed in HeLa cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 347.34, ALogP 2.74, HBA 9, HBD 1, PSA 111.74, QED 0.58
Compound (SMILES): N#Cc1cncc(Nc2ncc(-c3ccncn3)c(-c3ccco3)n2)c1
InChIKey: NXCTZWROGMLVKP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [2H]NECA from human A3 receptor expressed in HeLa cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 341.33, ALogP 3.2, HBA 8, HBD 1, PSA 113.41, QED 0.6
Compound (SMILES): [O-][n+]1cccc(Nc2ncc(-c3ccncn3)c(-c3ccco3)n2)c1
InChIKey: UOPAUGXJSSLKIS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [2H]NECA from human A3 receptor expressed in HeLa cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 332.32, ALogP 2.57, HBA 7, HBD 1, PSA 103.67, QED 0.45
Compound (SMILES): O=c1ccc(Nc2ncc(-c3ccncn3)c(-c3ccco3)n2)c[nH]1
InChIKey: FCQHLVOBGNNKBH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [2H]NECA from human A3 receptor expressed in HeLa cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 332.32, ALogP 2.63, HBA 7, HBD 2, PSA 109.59, QED 0.59
Compound (SMILES): Cn1cc(Nc2ncc(-c3ccncn3)c(-c3ccco3)n2)ccc1=O
InChIKey: ZTVPMYBJPZDOKZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [2H]NECA from human A3 receptor expressed in HeLa cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 346.35, ALogP 2.64, HBA 8, HBD 1, PSA 98.73, QED 0.61
Compound (SMILES): O=c1ccc(Nc2ncc(-c3ccncn3)c(-c3ccco3)n2)cn1CC1CC1
InChIKey: KFXYTFPWHUKNNC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [2H]NECA from human A3 receptor expressed in HeLa cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 386.42, ALogP 3.51, HBA 8, HBD 1, PSA 98.73, QED 0.54
Compound (SMILES): C[C@H]1CN([C@@H]2CC[C@H](C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC[C@@]12C=Cc1ccccc12
InChIKey: MGXIAUQCPAQVBR-APPMPJGRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human CCR2 receptor in human monocytes assessed as inhibition of chemotaxis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 536.56, ALogP 6.82, HBA 2, HBD 1, PSA 32.34, QED 0.44
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F
InChIKey: XHWIJMYLOJKSST-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 424.79, ALogP 4.96, HBA 4, HBD 2, PSA 66.91, QED 0.57
Compound (SMILES): C[C@H]1CN([C@@H]2CC[C@](C)(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC[C@@]12C=Cc1ccccc12
InChIKey: UAKDPJAUOVRMIX-FRKLKZNZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of MIP1alpha from CCR5 receptor
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 550.59, ALogP 7.21, HBA 2, HBD 1, PSA 32.34, QED 0.41
Compound (SMILES): O=C(NCC1CCCCC1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F
InChIKey: COHGAWYVUMIFCS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 412.84, ALogP 5.2, HBA 4, HBD 2, PSA 66.91, QED 0.71
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F
InChIKey: BIFWAJIKBGURHJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 414.82, ALogP 4.05, HBA 5, HBD 2, PSA 76.14, QED 0.77
Compound (SMILES): O=C(NCC1CCCC1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F
InChIKey: JVVHLTXQSFRAFK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 398.82, ALogP 4.81, HBA 4, HBD 2, PSA 66.91, QED 0.76
Compound (SMILES): O=C(NCC1CCC1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F
InChIKey: FOIIYTALCBINLZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 384.79, ALogP 4.42, HBA 4, HBD 2, PSA 66.91, QED 0.8
Compound (SMILES): O=C(NCC1(O)CCCCC1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F
InChIKey: FIPRYNJHSXMAOS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 428.84, ALogP 4.32, HBA 5, HBD 3, PSA 87.14, QED 0.66
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)nc1C(F)(F)F
InChIKey: TWQYWUXBZHPIIV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]Win55212 form human CB2 receptor transfected in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 449.26, ALogP 4.7, HBA 5, HBD 2, PSA 76.14, QED 0.69
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)c(Cl)c2)nc1C(F)(F)F
InChIKey: JOBKFJOPMWJCEM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 449.26, ALogP 4.7, HBA 5, HBD 2, PSA 76.14, QED 0.69
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2cc(Cl)cc(Cl)c2)nc1C(F)(F)F
InChIKey: APBBPNOWHFPBMZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 449.26, ALogP 4.7, HBA 5, HBD 2, PSA 76.14, QED 0.69
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2cccc(Cl)c2F)nc1C(F)(F)F
InChIKey: BUMBTDCRGILJJM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 432.81, ALogP 4.19, HBA 5, HBD 2, PSA 76.14, QED 0.69
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2cc(Cl)ccc2F)nc1C(F)(F)F
InChIKey: UXFAKWBTPNUZRY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 432.81, ALogP 4.19, HBA 5, HBD 2, PSA 76.14, QED 0.69
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2F)nc1C(F)(F)F
InChIKey: WTDJZXIANMNOOX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.81, ALogP 4.19, HBA 5, HBD 2, PSA 76.14, QED 0.69
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2cc(F)cc(F)c2)nc1C(F)(F)F
InChIKey: SUQCZNPRHQYYQJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.35, ALogP 3.67, HBA 5, HBD 2, PSA 76.14, QED 0.73
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccncc3)cc21
InChIKey: DKXHSOUZPMHNIZ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16644
Assay: Inhibition of MK3
Measurement: IC50 = 57700 nM (pChEMBL 4.239999771118164)
Descriptors: MW 213.24, ALogP 1.36, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccnc(Cl)c3)cc21
InChIKey: JTRXEPCDEVNYPE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK2
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 247.69, ALogP 2.02, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccnc(-c4ccccc4)c3)cc21
InChIKey: NNQMSHWOTYMSDC-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: Inhibition of MK5
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 289.34, ALogP 3.03, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccnc(-c4cnc5ccccc5c4)c3)cc21
InChIKey: OWFLADWRSCINST-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: Inhibition of MK5
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 340.39, ALogP 3.58, HBA 3, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccnc(-c4ccccc4F)c3)cc21
InChIKey: XJJYJNMNYDNXNO-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: Inhibition of MK5
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 307.33, ALogP 3.17, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C(NCc1ccncc1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F
InChIKey: HLCPJLIYGNWTAI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 407.78, ALogP 4.22, HBA 5, HBD 2, PSA 79.8, QED 0.66
Compound (SMILES): COc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: MCGDSOGUHLTADD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor-alpha degradation in human MCF7 cells after 4 hrs by in-cell western assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 475.61, ALogP 6.94, HBA 6, HBD 1, PSA 51.16, QED 0.3
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: KUWSWTJKKAYVBV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from human recombinant ERbeta
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 523.68, ALogP 6.33, HBA 7, HBD 1, PSA 76.07, QED 0.29
Compound (SMILES): CC1(C)CCC[C@]2(C)[C@@H]([C@@H](O)c3ccccc3)[C@H]3CC[C@@H]2[C@H]31
InChIKey: FGZVLGOUUPQOAB-SIFVSHMBSA-N
Target: UDP-glucuronosyltransferase 2B7 (SINGLE PROTEIN), Homo sapiens
UniProt: P16662
Assay: Inhibition of human UGT2B7 assessed as reduction of estriol glucuronidation
Measurement: Ki = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 298.47, ALogP 5.21, HBA 1, HBD 1, PSA 20.23, QED 0.79
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CC(N)=O)C(=O)O
InChIKey: ZZXMOQIUIJJOKZ-ZLUOBGJFSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 317.3, ALogP -3.86, HBA 6, HBD 6, PSA 207.7, QED 0.25
Compound (SMILES): N=C(NCCC[C@H](N)C(=O)N[C@@H]1CCNC1)N[N+](=O)[O-]
InChIKey: BYIVPCSPJJTWJA-SFYZADRCSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 287.32, ALogP -2.12, HBA 6, HBD 6, PSA 158.2, QED 0.1
Compound (SMILES): N=C(NCCC[C@H](N)C(=O)N[C@H]1CCNC1)N[N+](=O)[O-]
InChIKey: BYIVPCSPJJTWJA-YUMQZZPRSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 287.32, ALogP -2.12, HBA 6, HBD 6, PSA 158.2, QED 0.1
Compound (SMILES): CC(C)N1CCN(C(CN2CCN(CCCc3ccccc3-c3ccccc3)CC2)c2ccc(F)cc2)CC1
InChIKey: UOUWWVWWIQEODA-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in rat cortical membranes
Measurement: IC50 = 671 nM (pChEMBL 6.170000076293945)
Descriptors: MW 528.76, ALogP 5.81, HBA 4, HBD 0, PSA 12.96, QED 0.33
Compound (SMILES): CC(C)N1CCN(C(CN2CCN(CCCc3cccc(F)c3-c3ccccc3)CC2)c2ccc(F)cc2)CC1
InChIKey: XHPVWBPEZTWPSN-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in rat cortical membranes
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 546.75, ALogP 5.95, HBA 4, HBD 0, PSA 12.96, QED 0.31
Compound (SMILES): CC(C)N1CCN(C(CN2CCN(CCCc3ccc(F)cc3-c3ccccc3)CC2)c2ccc(F)cc2)CC1
InChIKey: DRSLEYLXVNRDKA-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in rat cortical membranes
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 546.75, ALogP 5.95, HBA 4, HBD 0, PSA 12.96, QED 0.31
Compound (SMILES): CC(C)N1CCN(C(CN2CCN(CCCc3cc(F)ccc3-c3ccccc3)CC2)c2ccc(F)cc2)CC1
InChIKey: VEHVBAJFWBANGR-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in rat cortical membranes
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 546.75, ALogP 5.95, HBA 4, HBD 0, PSA 12.96, QED 0.31
Compound (SMILES): CC(C)N1CCN(C(CN2CCN(CCCc3c(F)cccc3-c3ccccc3)CC2)c2ccc(F)cc2)CC1
InChIKey: PAVIGVDFHAXYTL-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in rat cortical membranes
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 546.75, ALogP 5.95, HBA 4, HBD 0, PSA 12.96, QED 0.31
Compound (SMILES): CC(C)N1CCN(C(CN2CCN(CCCc3c(Cl)cccc3-c3ccccc3)CC2)c2ccc(F)cc2)CC1
InChIKey: VFCUBGIDVRNDJS-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in rat cortical membranes
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 563.21, ALogP 6.46, HBA 4, HBD 0, PSA 12.96, QED 0.28
Compound (SMILES): Cc1cccc(-c2ccccc2)c1CCCN1CCN(CC(c2ccc(F)cc2)N2CCN(C(C)C)CC2)CC1
InChIKey: JBXYADWMJLOTTL-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in rat cortical membranes
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 542.79, ALogP 6.12, HBA 4, HBD 0, PSA 12.96, QED 0.31
Compound (SMILES): CC(C)N1CCN(C(CN2CCN(CCCc3ccccc3-c3cccc(F)c3)CC2)c2ccc(F)cc2)CC1
InChIKey: OSBBNXANCGTXBW-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in rat cortical membranes
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 546.75, ALogP 5.95, HBA 4, HBD 0, PSA 12.96, QED 0.31
Compound (SMILES): CC(C)N1CCN(C(CN2CCN(CCCc3ccccc3-c3ccc(F)cc3)CC2)c2ccc(F)cc2)CC1
InChIKey: VDJPVMKXBQABSL-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in rat cortical membranes
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 546.75, ALogP 5.95, HBA 4, HBD 0, PSA 12.96, QED 0.31
Compound (SMILES): [Br-].[Br-].c1cc[n+](CCCCCC[n+]2ccccc2)cc1
InChIKey: YNXFSNSONRTBKQ-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by modified Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 242.37, ALogP 2.52, HBA 0, HBD 0, PSA 7.76, QED 0.52
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)ccc[n+]2CCCCCCCCCC[n+]1cccc2ccccc21
InChIKey: SVUPIHAARRYLRC-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes recombinant AChE assessed as dissociation constant for enzyme-inhibitor complex
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 398.59, ALogP 6.39, HBA 0, HBD 0, PSA 7.76, QED 0.2
Compound (SMILES): COc1ccc2c(c1)[C@]13CCN(C)[C@H](C2)[C@@H]1Cc1c([nH]c2ccccc12)C3
InChIKey: TWHFQQROGAZOCN-TUACAJSNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human kappa opioid receptor expressed in CHO membrane
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 358.49, ALogP 4.09, HBA 2, HBD 1, PSA 28.26, QED 0.71
Compound (SMILES): COc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1Cc1c([nH]c2ccccc12)C3
InChIKey: UMNQIJNFDZCVLX-HUROMRQRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human kappa opioid receptor expressed in CHO membrane
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 398.55, ALogP 4.87, HBA 2, HBD 1, PSA 28.26, QED 0.68
Compound (SMILES): COc1ccc2c(c1)[C@]13CCN(CC4CCC4)[C@H](C2)[C@@H]1Cc1c([nH]c2ccccc12)C3
InChIKey: LRKOPUBXYKHIPM-HNPKZYAISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human kappa opioid receptor expressed in CHO membrane
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 412.58, ALogP 5.26, HBA 2, HBD 1, PSA 28.26, QED 0.64
Compound (SMILES): CN1CC[C@]23Cc4[nH]c5ccccc5c4C[C@H]2[C@H]1Cc1ccc(O)cc13
InChIKey: SGSVRERBPLEULM-WWPVKYPJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human kappa opioid receptor expressed in CHO membrane
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 344.46, ALogP 3.79, HBA 2, HBD 2, PSA 39.26, QED 0.65
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1Cc1c([nH]c2ccccc12)C3
InChIKey: HUJCCTOSCFPUOT-HDYLNDSGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human kappa opioid receptor expressed in CHO membrane
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 384.52, ALogP 4.57, HBA 2, HBD 2, PSA 39.26, QED 0.68
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CCC4)[C@H](C2)[C@@H]1Cc1c([nH]c2ccccc12)C3
InChIKey: OBRHLKNIVAKGEN-HUROMRQRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human kappa opioid receptor expressed in CHO membrane
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 398.55, ALogP 4.96, HBA 2, HBD 2, PSA 39.26, QED 0.64
Compound (SMILES): CN1CC[C@]23Cc4nc(N)sc4C[C@H]2[C@H]1Cc1ccc(O)cc13
InChIKey: LVYYHBPAWFABPE-JCKWVBRZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human kappa opioid receptor expressed in CHO membrane
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 327.45, ALogP 2.34, HBA 5, HBD 2, PSA 62.38, QED 0.78
Compound (SMILES): Nc1nc2c(s1)C[C@H]1[C@H]3Cc4ccc(O)cc4[C@@]1(CCN3CC1CC1)C2
InChIKey: HBUZKCMRMAMMDZ-YRISNDGFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human kappa opioid receptor expressed in CHO membrane
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 367.52, ALogP 3.12, HBA 5, HBD 2, PSA 62.38, QED 0.86
Compound (SMILES): Nc1nc2c(s1)C[C@H]1[C@H]3Cc4ccc(O)cc4[C@@]1(CCN3CC1CCC1)C2
InChIKey: LLZGBQVJBUASJT-LRXVAGHRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human kappa opioid receptor expressed in CHO membrane
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 381.55, ALogP 3.51, HBA 5, HBD 2, PSA 62.38, QED 0.84
Compound (SMILES): Nc1[nH]cnc2ncnc1-2
InChIKey: GFFGJBXGBJISGV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Agonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 135.13, ALogP -0.11, HBA 4, HBD 2, PSA 80.48, QED 0.53
Compound (SMILES): Nc1ncnc2[nH]ncc12
InChIKey: LHCPRYRLDOSKHK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Binding affinity to human GST tagged truncated LRRK2 G2019S mutant incubated for 2 hrs by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 11312 nM (pChEMBL 4.949999809265137)
Descriptors: MW 135.13, ALogP -0.06, HBA 4, HBD 2, PSA 80.48, QED 0.53
Compound (SMILES): Nc1nc(N)c2nc[nH]c2n1
InChIKey: MSSXOMSJDRHRMC-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of His-tagged-truncated human PDK1 preincubated with substrate biotinylated-AKT3 for 30 mins measured after 3 hrs by Scintillation proximity assay
Measurement: IC50 = 50800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 150.15, ALogP -0.48, HBA 5, HBD 3, PSA 106.5, QED 0.47
Compound (SMILES): Cc1nc(N2CCN(C)CC2)nc2c1Nc1ccccc1S2
InChIKey: HYPHGMNLWIKEMB-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of Glycine max (soybean) 15-lipoxygenase activity assessed as decrease in peroxide formation using linoleic acid as substrate preincubated with enzyme for 5 min prior to substrate addition measured after 7 min by MBTH-DMAB method
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 313.43, ALogP 2.75, HBA 6, HBD 1, PSA 44.29, QED 0.7
Compound (SMILES): CC(C)(C)NCC(O)c1cc(NS(C)(=O)=O)no1
InChIKey: SRFIKARBJYMCML-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]CYP from human adrenergic beta 3 receptor transfected in CHO cells in presence of 100 uM GTP
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 277.35, ALogP 0.47, HBA 6, HBD 3, PSA 104.46, QED 0.72
Compound (SMILES): C[C@H](Cc1ccc(OCC(=O)O)cc1)NC[C@H](O)c1cc(Br)no1
InChIKey: KCHQLMBKWLCKFU-MFKMUULPSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]CYP from human adrenergic beta 3 receptor transfected in CHO cells in presence of 100 uM GTP
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 399.24, ALogP 2.15, HBA 6, HBD 3, PSA 104.82, QED 0.59
Compound (SMILES): C[C@H](Cc1ccc(OCC(=O)O)cc1)NC[C@@H](O)c1cc(Br)no1
InChIKey: KCHQLMBKWLCKFU-ZWNOBZJWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]CYP from human adrenergic beta 3 receptor transfected in CHO cells in presence of 100 uM GTP
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 399.24, ALogP 2.15, HBA 6, HBD 3, PSA 104.82, QED 0.59
Compound (SMILES): CCOC(=O)COc1ccc(C[C@@H](C)NC[C@H](O)c2cc(Br)no2)cc1
InChIKey: VRTDHXVWDVZYMD-DOMZBBRYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]CYP from human adrenergic beta 3 receptor transfected in CHO cells in presence of 100 uM GTP
Measurement: Ki = 10100 nM (pChEMBL 5)
Descriptors: MW 427.3, ALogP 2.63, HBA 7, HBD 2, PSA 93.82, QED 0.56
Compound (SMILES): CCOC(=O)COc1ccc(C[C@@H](C)NC[C@@H](O)c2cc(Br)no2)cc1
InChIKey: VRTDHXVWDVZYMD-IUODEOHRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]CYP from human adrenergic beta 3 receptor transfected in CHO cells in presence of 100 uM GTP
Measurement: Ki = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 427.3, ALogP 2.63, HBA 7, HBD 2, PSA 93.82, QED 0.56
Compound (SMILES): CCCCOc1ccc(C[C@@H](C)NC[C@H](O)c2cc(Br)no2)cc1
InChIKey: UEYOHIPQLGJBMH-CJNGLKHVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]CYP from human adrenergic beta 3 receptor transfected in CHO cells in presence of 100 uM GTP
Measurement: Ki = 2485 nM (pChEMBL 5.610000133514404)
Descriptors: MW 397.31, ALogP 3.87, HBA 5, HBD 2, PSA 67.52, QED 0.6
Compound (SMILES): CCCCOc1ccc(C[C@@H](C)NC[C@@H](O)c2cc(Br)no2)cc1
InChIKey: UEYOHIPQLGJBMH-CZUORRHYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]CYP from human adrenergic beta 3 receptor transfected in CHO cells in presence of 100 uM GTP
Measurement: Ki = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 397.31, ALogP 3.87, HBA 5, HBD 2, PSA 67.52, QED 0.6
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c3ncccc23)CC1
InChIKey: KLNPVNZJCWIQSK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human recombinant SIRT3 using fluorescent peptide substrate by fluorescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 396.83, ALogP 3.76, HBA 5, HBD 0, PSA 79.58, QED 0.5
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCC(=O)O
InChIKey: HPFXACZRFJDURI-KTKRTIGZSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Reversible non-competitive inhibition of human GlyT2a expressed in Xenopus laevis oocytes by two-electrode voltage clamp electrophysiology
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 339.52, ALogP 5.22, HBA 2, HBD 2, PSA 66.4, QED 0.28
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccccc2Cl)o1)C(=O)Nc1cccc2ncccc12
InChIKey: RTNNRXDXOBKMKE-FYWRMAATSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human recombinant SIRT3 using fluorescent peptide substrate by fluorescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 399.84, ALogP 5.69, HBA 4, HBD 1, PSA 78.92, QED 0.35
Compound (SMILES): N#C/C(=C\c1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)Nc1cccc2ncccc12
InChIKey: SVENPFFEMUOOGK-SDNWHVSQSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human recombinant SIRT3 using fluorescent peptide substrate by fluorescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 434.28, ALogP 6.35, HBA 4, HBD 1, PSA 78.92, QED 0.3
Compound (SMILES): N#C/C(=C\c1ccc(-c2cccc(Cl)c2Cl)o1)C(=O)Nc1cccc2ncccc12
InChIKey: RFDDNINWPNXLOG-WYMLVPIESA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human recombinant SIRT3 using fluorescent peptide substrate by fluorescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 434.28, ALogP 6.35, HBA 4, HBD 1, PSA 78.92, QED 0.3
Compound (SMILES): N#C/C(=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1)C(=O)Nc1cccc2ncccc12
InChIKey: UPXWENMZGDNXKC-DTQAZKPQSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human recombinant SIRT3 using fluorescent peptide substrate by fluorescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 433.39, ALogP 6.06, HBA 4, HBD 1, PSA 78.92, QED 0.31
Compound (SMILES): N#C/C(=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1)C(=O)Nc1cccc2cccnc12
InChIKey: YPKFOKUSUSUDID-GHRIWEEISA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human recombinant SIRT3 using fluorescent peptide substrate by fluorescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 433.39, ALogP 6.06, HBA 4, HBD 1, PSA 78.92, QED 0.31
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccccc2Cl)o1)C(=O)Nc1cccc2cccnc12
InChIKey: XPCOAVYCHRMBET-DTQAZKPQSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human recombinant SIRT3 using fluorescent peptide substrate by fluorescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 399.84, ALogP 5.69, HBA 4, HBD 1, PSA 78.92, QED 0.35
Compound (SMILES): N#C/C(=C\c1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)Nc1cccc2cccnc12
InChIKey: WRDKBSLEHFRKGG-RVDMUPIBSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human recombinant SIRT3 using fluorescent peptide substrate by fluorescent assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 434.28, ALogP 6.35, HBA 4, HBD 1, PSA 78.92, QED 0.3
Compound (SMILES): N#C/C(=C\c1ccc(-c2cccc(Cl)c2Cl)o1)C(=O)Nc1cccc2cccnc12
InChIKey: GAPBGBBBGOGLTD-NTCAYCPXSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human recombinant SIRT3 using fluorescent peptide substrate by fluorescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 434.28, ALogP 6.35, HBA 4, HBD 1, PSA 78.92, QED 0.3
Compound (SMILES): O=C(O)Cc1ccc(CNc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIKey: QMAWFUWIOSWDJM-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta expressed in CHO cells
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 540.54, ALogP 7.39, HBA 4, HBD 2, PSA 79.29, QED 0.2
Compound (SMILES): Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2ccc(CC(=O)O)cc2)c1
InChIKey: OEDBWXLEGYGITE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta expressed in CHO cells
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 450.46, ALogP 6.47, HBA 3, HBD 2, PSA 62.22, QED 0.35
Compound (SMILES): O=C(O)Cc1ccc(CNc2cccc(-c3c(-c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIKey: FWTLKBYOKWCAEO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta expressed in CHO cells
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 512.53, ALogP 7.83, HBA 3, HBD 2, PSA 62.22, QED 0.23
Compound (SMILES): O=C(O)Cc1ccc(CNc2cccc(-c3c(C(O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIKey: FLJYMVVOBYULHJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta expressed in CHO cells
Measurement: EC50 = 812 nM (pChEMBL 6.090000152587891)
Descriptors: MW 542.56, ALogP 7.24, HBA 4, HBD 3, PSA 82.45, QED 0.19
Compound (SMILES): N#Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2ccc(CC(=O)O)cc2)c1
InChIKey: YNYIBKWUFCUQQY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta expressed in CHO cells
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 461.44, ALogP 6.03, HBA 4, HBD 2, PSA 86.01, QED 0.37
Compound (SMILES): Cc1cccc2c(-c3cccc(NCc4ccc(CC(=O)O)cc4)c3)c(C(=O)c3ccccc3)cnc12
InChIKey: AJSJAQQMFKYODQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta expressed in CHO cells
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 486.57, ALogP 6.68, HBA 4, HBD 2, PSA 79.29, QED 0.24
Compound (SMILES): Cc1cccc2c(-c3cccc(NCc4ccc(CC(=O)O)cc4)c3)c(Cc3ccccc3)cnc12
InChIKey: FVKYONNSLLCHIF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta expressed in CHO cells
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 472.59, ALogP 7.04, HBA 3, HBD 2, PSA 62.22, QED 0.25
Compound (SMILES): O=C(O)Cc1ccc(CNc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(F)cccc34)c2)cc1
InChIKey: XUAMCPQLEJKSQK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta expressed in CHO cells
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 490.53, ALogP 6.51, HBA 4, HBD 2, PSA 79.29, QED 0.24
Compound (SMILES): O=C(O)Cc1ccc(CNc2cccc(-c3c(C(=O)c4ccccc4)cnc4ccccc34)c2)cc1
InChIKey: CHCCPPPOKAASRP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta expressed in CHO cells
Measurement: EC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 472.54, ALogP 6.37, HBA 4, HBD 2, PSA 79.29, QED 0.26
Compound (SMILES): O=C(O)Cc1ccc(CNc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(Cl)cccc34)c2)cc1
InChIKey: DIEQFJUHAMDHJZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta expressed in CHO cells
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 506.99, ALogP 7.03, HBA 4, HBD 2, PSA 79.29, QED 0.22
Compound (SMILES): O=C(O)Cc1ccc(CNc2cccc(-c3c(Cc4ccccc4)cnc4c(Cl)cccc34)c2)cc1
InChIKey: MFLGRDLZNMSORM-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta expressed in CHO cells
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 493.01, ALogP 7.39, HBA 3, HBD 2, PSA 62.22, QED 0.24
Compound (SMILES): O=C(O)Cc1cccc(CNc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: TUYZXSLKXBNYSH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta expressed in CHO cells
Measurement: EC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 540.54, ALogP 7.39, HBA 4, HBD 2, PSA 79.29, QED 0.2
Compound (SMILES): O=C(O)COc1ccc(CNc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIKey: NXWUKMWXYWOKJK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta expressed in CHO cells
Measurement: EC50 = 1271 nM (pChEMBL 5.900000095367432)
Descriptors: MW 556.54, ALogP 7.23, HBA 5, HBD 2, PSA 88.52, QED 0.19
Compound (SMILES): O=C(O)c1ccc(CNc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIKey: WPUHRYSDQSXTGR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta expressed in CHO cells
Measurement: EC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 526.51, ALogP 7.46, HBA 4, HBD 2, PSA 79.29, QED 0.22
Compound (SMILES): CC(C(=O)O)c1ccc(CNc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIKey: SQHRBEDYCPJCNA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta expressed in CHO cells
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 554.57, ALogP 7.95, HBA 4, HBD 2, PSA 79.29, QED 0.19
Compound (SMILES): CC(C)(C(=O)O)c1ccc(CNc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIKey: CHDZBJMLJJYFFA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta expressed in CHO cells
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 568.6, ALogP 8.13, HBA 4, HBD 2, PSA 79.29, QED 0.18
Compound (SMILES): O=C(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2ccc(C(O)C(=O)O)cc2)c1
InChIKey: JLWYCHMJOLWTSZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta expressed in CHO cells
Measurement: EC50 = 4003 nM (pChEMBL 5.400000095367432)
Descriptors: MW 556.54, ALogP 6.88, HBA 5, HBD 3, PSA 99.52, QED 0.18
Compound (SMILES): O=C(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2ccc(C(F)(F)C(=O)O)cc2)c1
InChIKey: DUOZJJLSLMAQCI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta expressed in CHO cells
Measurement: EC50 = 2395 nM (pChEMBL 5.619999885559082)
Descriptors: MW 576.52, ALogP 7.94, HBA 4, HBD 2, PSA 79.29, QED 0.14
Compound (SMILES): NC(=O)Cc1ccc(CNc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIKey: JQOOZVXMCPGTNO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta expressed in CHO cells
Measurement: EC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 539.56, ALogP 6.79, HBA 4, HBD 2, PSA 85.08, QED 0.21
Compound (SMILES): O=C(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2ccc(CCO)cc2)c1
InChIKey: JNGMQNSQSCYLSD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta expressed in CHO cells
Measurement: EC50 = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 526.56, ALogP 7.3, HBA 4, HBD 2, PSA 62.22, QED 0.21
Compound (SMILES): O=C(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2ccccc2)c1
InChIKey: CUPCXDRVHZGUGE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta expressed in CHO cells
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 482.51, ALogP 7.76, HBA 3, HBD 1, PSA 41.99, QED 0.25
Compound (SMILES): O=C(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2ccc(CO)cc2)c1
InChIKey: QPTHELRQXXXGIF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta expressed in CHO cells
Measurement: EC50 = 2304 nM (pChEMBL 5.639999866485596)
Descriptors: MW 512.53, ALogP 7.26, HBA 4, HBD 2, PSA 62.22, QED 0.23
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(CNc3cccc(-c4c(C(=O)c5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)cc2)S1
InChIKey: JPIHSYRXQLKCID-NTFVMDSBSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta expressed in CHO cells
Measurement: EC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 609.63, ALogP 8.09, HBA 6, HBD 2, PSA 88.16, QED 0.14
Compound (SMILES): O=C1NC(=S)S/C1=C/c1ccc(CNc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIKey: WXKZUGIMAGOYQL-LQKURTRISA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta expressed in CHO cells
Measurement: EC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 625.7, ALogP 8.25, HBA 6, HBD 2, PSA 71.09, QED 0.11
Compound (SMILES): CCON(CC(=O)NO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: NXFJEQASTSQSQQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by CO2 hydration method
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 304.32, ALogP 0.14, HBA 6, HBD 2, PSA 105.17, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)OCc2ccccc2)cc1
InChIKey: SDEDFYBPNWGZBF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by CO2 hydration method
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 366.39, ALogP 1.32, HBA 6, HBD 2, PSA 105.17, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)OCc2ccc(Cl)cc2)cc1
InChIKey: WZGKUAJQZGCNHS-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 expressed in mouse myeloma cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 400.84, ALogP 1.98, HBA 6, HBD 2, PSA 105.17, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)OC(C)C)cc1
InChIKey: ICISPHGVMHWYTI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by CO2 hydration method
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 318.35, ALogP 0.53, HBA 6, HBD 2, PSA 105.17, QED 0.56
Compound (SMILES): CCCCCCCCCCCCCCON(CC(=O)NO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: HRNIVSOLWXFPBW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by CO2 hydration method
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 472.65, ALogP 4.82, HBA 6, HBD 2, PSA 105.17, QED 0.17
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)OC2C3CC4CC(C3)CC2C4)cc1
InChIKey: FUTYODHCEHIGHB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by CO2 hydration method
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 410.49, ALogP 1.95, HBA 6, HBD 2, PSA 105.17, QED 0.53