lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccc(-c2ccccc2-c2cc(O)cc(O)c2)cc1
InChIKey: UGGGRFWZAHTXBI-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Antiproliferative activity against MDR human HL60R cell line
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 278.31, ALogP 4.14, HBA 3, HBD 3, PSA 60.69, QED 0.66
Compound (SMILES): O=S(=O)(NCC(F)(F)F)c1ccc2c(c1)CNC(C(F)(F)F)C2
InChIKey: BIXICDCKMHPASK-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Binding affinity to human PNMT
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 362.3, ALogP 2.1, HBA 3, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2c(c1)CNC(C(F)(F)F)C2
InChIKey: WSOYEQDOUGNLDZ-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Binding affinity to human PNMT
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 390.81, ALogP 3.72, HBA 3, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): CC(C)Oc1cc(O[C@@H](C)c2ccccc2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: HGGYPMJLRJNOMY-INIZCTEOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of His-tagged recombinant glucokinase expressed in Escherichia coli using [14C]-glucose substrate by spectrophotometrically
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 420.47, ALogP 4.96, HBA 5, HBD 2, PSA 97.75, QED 0.53
Compound (SMILES): CC(C)(C)OC(=O)N1C2C3C4N(C(=O)OC(C)(C)C)C5C(C1[C@]5(CO)[C@H]3c1ccccc1)[C@@H](c1ccccc1)[C@@]24CO
InChIKey: KBWWJFSRNXHQCU-DCDQSRNYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 574.72, ALogP 4.76, HBA 6, HBD 2, PSA 99.54, QED 0.55
Compound (SMILES): O=C(Oc1ccccc1)N1C2C3C4N(C(=O)Oc5ccccc5)C5C(C1[C@]5(CO)[C@H]3c1ccccc1)[C@@H](c1ccccc1)[C@@]24CO
InChIKey: JOGUXZBUKZOXCC-LJZXZELSSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 614.7, ALogP 5.29, HBA 6, HBD 2, PSA 99.54, QED 0.31
Compound (SMILES): Cc1nn(C)c2c1c(=O)c1cc(-c3cc[nH]n3)ccc1n2O
InChIKey: SMOLUHQQPOZHFA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.3, ALogP 1.82, HBA 6, HBD 2, PSA 88.73, QED 0.52
Compound (SMILES): COn1c2ccc(Cl)cc2c(=O)c2c(C)nn(C)c21
InChIKey: UGJQBWIIAFCWJL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 277.71, ALogP 1.91, HBA 5, HBD 0, PSA 49.05, QED 0.68
Compound (SMILES): CCOn1c2ccc(Cl)cc2c(=O)c2c(C)nn(C)c21
InChIKey: RBKWXIOJOZUIPX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 291.74, ALogP 2.3, HBA 5, HBD 0, PSA 49.05, QED 0.73
Compound (SMILES): NC(=O)c1sc(-c2ccc(F)cc2)cc1N
InChIKey: VRUAXQODZDRLMI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK-beta using TMB as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 236.27, ALogP 2.24, HBA 3, HBD 2, PSA 69.11, QED 0.84
Compound (SMILES): COCCCNS(=O)(=O)c1ccc2c(c1)CNC(C(F)(F)F)C2
InChIKey: PQTBCDZMGZYGIQ-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Binding affinity to human PNMT
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 352.38, ALogP 1.58, HBA 4, HBD 2, PSA 67.43, QED 0.76
Compound (SMILES): COc1cc(Cl)cc2c(=O)c3c(C(F)(F)F)nn(C)c3n(O)c12
InChIKey: UAHURMLZQNFAOX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.68, ALogP 2.81, HBA 6, HBD 1, PSA 69.28, QED 0.69
Compound (SMILES): CCCOn1c2ccc(Cl)cc2c(=O)c2c(C)nn(C)c21
InChIKey: APAXIHMQFUOISM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 305.77, ALogP 2.69, HBA 5, HBD 0, PSA 49.05, QED 0.75
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)c(Cl)cc3n(O)c21
InChIKey: HJIDQTMKQDNUPS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 5140 nM (pChEMBL 5.289999961853027)
Descriptors: MW 352.1, ALogP 3.45, HBA 5, HBD 1, PSA 60.05, QED 0.63
Compound (SMILES): Cn1nc(CCN)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: DBSLUBXIARRQRT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 292.73, ALogP 1.28, HBA 6, HBD 2, PSA 86.07, QED 0.7
Compound (SMILES): CNC(=O)CCCc1nn(C)c2c1c(=O)c1cc(Cl)ccc1n2O
InChIKey: RYBVTPJMGWELEE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 348.79, ALogP 1.85, HBA 6, HBD 2, PSA 89.15, QED 0.7
Compound (SMILES): NC(=O)c1sc(-c2ccccc2)cc1N
InChIKey: DYRYDYQWWQHRQE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 218.28, ALogP 2.1, HBA 3, HBD 2, PSA 69.11, QED 0.81
Compound (SMILES): Cc1ccccc1-c1nc(C(N)=O)c(N)o1
InChIKey: LMCDBHQJCWWUAK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK beta
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 217.23, ALogP 1.33, HBA 4, HBD 2, PSA 95.14, QED 0.79
Compound (SMILES): NC(=O)c1nc(-c2cccc(Cl)c2)oc1N
InChIKey: SNVHSXNAGNPGIP-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK beta
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 237.65, ALogP 1.68, HBA 4, HBD 2, PSA 95.14, QED 0.83
Compound (SMILES): COc1cccc(-c2nc(C(N)=O)c(N)o2)c1
InChIKey: VEYGGUPAAHVLRP-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK beta
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 233.23, ALogP 1.03, HBA 5, HBD 2, PSA 104.37, QED 0.82
Compound (SMILES): CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(-n2cnc(C(C)(C)C)c2)n1
InChIKey: SFFVCROQJKHAQX-NRFANRHFSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to human CXCR2 receptor transfected in CHO cell
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 472.68, ALogP 4.67, HBA 7, HBD 2, PSA 93.96, QED 0.39
Compound (SMILES): CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(-n2cnc(-c3ccccc3)c2)n1
InChIKey: JSSMASFNICPGJG-DEOSSOPVSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to human CXCR2 receptor transfected in CHO cell
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 492.67, ALogP 5.04, HBA 7, HBD 2, PSA 93.96, QED 0.29
Compound (SMILES): CC(=O)NCCc1nn(C)c2c1c(=O)c1cc(Cl)ccc1n2O
InChIKey: JHXGGYJKJOYYBQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 334.76, ALogP 1.46, HBA 6, HBD 2, PSA 89.15, QED 0.71
Compound (SMILES): CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(-n2cnc(-c3ccc(C#N)cc3)c2)n1
InChIKey: JKSQSGNWYRMGAG-VWLOTQADSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to human CXCR2 receptor transfected in CHO cell
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 517.68, ALogP 4.91, HBA 8, HBD 2, PSA 117.75, QED 0.27
Compound (SMILES): NC(=O)c1nc(-c2c(Cl)cc(Cl)cc2Cl)oc1N
InChIKey: SJACYVDSSXIGOM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK beta
Measurement: IC50 > 39500 nM (pChEMBL 4.4029998779296875)
Descriptors: MW 306.54, ALogP 2.98, HBA 4, HBD 2, PSA 95.14, QED 0.89
Compound (SMILES): NC(=O)c1nc(C2CCCCC2)oc1N
InChIKey: GVJFLKHAEPUUEW-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK beta
Measurement: IC50 > 32500 nM (pChEMBL 4.48799991607666)
Descriptors: MW 209.25, ALogP 1.4, HBA 4, HBD 2, PSA 95.14, QED 0.77
Compound (SMILES): Cn1c(=O)nc(NC2CCN(Cc3ccc4ccccc4c3)CC2)c2cc(Cl)ccc21
InChIKey: QDLQBKBQLRPJEG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 432.96, ALogP 4.82, HBA 5, HBD 1, PSA 50.16, QED 0.5
Compound (SMILES): CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(-n2cnc(-c3ccc([N+](=O)[O-])cc3)c2)n1
InChIKey: FUEVUGLKWBFQGP-DEOSSOPVSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to human CXCR2 receptor transfected in CHO cell
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 537.67, ALogP 4.95, HBA 9, HBD 2, PSA 137.1, QED 0.15
Compound (SMILES): CCCC1(CC(=O)O)OCCc2c1[nH]c1c(C)ccc(C#N)c21
InChIKey: JXZYSNWHGBGZAI-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK NS5B RNA polymerase
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 312.37, ALogP 3.39, HBA 3, HBD 2, PSA 86.11, QED 0.91
Compound (SMILES): CCCC1(CC(=O)O)CCCc2c1[nH]c1c(C)ccc(C#N)c21
InChIKey: WHKOTVSECPPDCI-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK NS5B RNA polymerase
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 310.4, ALogP 4.2, HBA 2, HBD 2, PSA 76.88, QED 0.89
Compound (SMILES): CCCC1(CC(=O)O)CCCc2c1[nH]c1ccccc21
InChIKey: KKRYNGGHZWOKMP-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK NS5B RNA polymerase
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 271.36, ALogP 4.02, HBA 1, HBD 2, PSA 53.09, QED 0.88
Compound (SMILES): c1ccc(-c2nc(-c3ccccc3)c3nc(C4CCCCC4)nc-3[nH]2)cc1
InChIKey: IGJKVZBNIOTBGI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 354.46, ALogP 5.69, HBA 3, HBD 1, PSA 54.46, QED 0.51
Compound (SMILES): Clc1ccc(-c2[nH]c(-c3ccccc3)nc3nc(C4CCCCC4)nc2-3)cc1
InChIKey: ZGEAFRMYSKRSTF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 388.9, ALogP 6.34, HBA 3, HBD 1, PSA 54.46, QED 0.45
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(CCF)CC3)cc2)c2ccccc2n1
InChIKey: MCNQDQIVWJTIBW-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 494.57, ALogP 3.55, HBA 6, HBD 3, PSA 103.79, QED 0.31
Compound (SMILES): CC(=O)N1CCC(CC(=O)NO)(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1
InChIKey: QRWVORUSUQDRRN-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 490.56, ALogP 3.13, HBA 6, HBD 3, PSA 120.86, QED 0.35
Compound (SMILES): Cc1ccc(-c2[nH]c(-c3ccccc3)nc3nc(C4CCCCC4)nc2-3)cc1
InChIKey: JOTMQRFWDYAWIE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 368.48, ALogP 5.99, HBA 3, HBD 1, PSA 54.46, QED 0.48
Compound (SMILES): C[C@H]([C@@H](c1ccc2cc(OCC3(C(=O)O)CCCC3)ccc2c1)n1ccnc1)N(C)C
InChIKey: JZBAXRLBKQTQQE-JPYJTQIMSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26 expressed in human T47D cell line
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 421.54, ALogP 4.6, HBA 5, HBD 1, PSA 67.59, QED 0.58
Compound (SMILES): C[C@H]([C@@H](c1ccc2cc(OCC3(C(=O)O)CCCCC3)ccc2c1)n1ccnc1)N(C)C
InChIKey: VZAYORFJMPOFKB-DVECYGJZSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26 expressed in human T47D cell line
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 435.57, ALogP 4.99, HBA 5, HBD 1, PSA 67.59, QED 0.54
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIKey: SKRPUDBVEVKBAT-WEBJDVROSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 734.94, ALogP 3.02, HBA 9, HBD 4, PSA 193.91, QED 0.17
Compound (SMILES): CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIKey: SMBBCUHOBHTHKQ-AGDVDVTHSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity to HCV NS3 serine protease
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 698.86, ALogP 2.22, HBA 8, HBD 4, PSA 183.32, QED 0.19
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: XMLJSDGQSNTHPG-TVUSJDTQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 910.04, ALogP 0.77, HBA 10, HBD 9, PSA 299.45, QED 0.05
Compound (SMILES): CCN(CC)CC(c1ccccc1Cl)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CC2NCc3ccccc32)CC1
InChIKey: QLNOYTUKDZUEOD-QYEGGPJFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from cloned human MC4R expressed in HEK293 cells
Measurement: Ki = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 636.67, ALogP 5.48, HBA 5, HBD 2, PSA 67.92, QED 0.28
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KJQHRGYUFQCLJG-KOPATMAISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 926.09, ALogP 1.45, HBA 10, HBD 10, PSA 308.24, QED 0.04
Compound (SMILES): CCN(CC)CC(c1ccccc1F)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2Cc3ccccc3C(C)(C)N2)CC1
InChIKey: HEILVIDOVAHKRM-QVGGVDQBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from cloned human MC4R expressed in HEK293 cells
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 648.27, ALogP 5.18, HBA 5, HBD 2, PSA 67.92, QED 0.3
Compound (SMILES): CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(-n2cnc(-c3ccc(C)cc3)c2)n1
InChIKey: FXPVHJLBQIJKSF-VWLOTQADSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to human CXCR2 receptor transfected in CHO cell
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 506.7, ALogP 5.35, HBA 7, HBD 2, PSA 93.96, QED 0.27
Compound (SMILES): CCC(=O)N1CCC(CC(=O)NO)(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1
InChIKey: SFSKPKLATIXRLH-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 504.59, ALogP 3.52, HBA 6, HBD 3, PSA 120.86, QED 0.32
Compound (SMILES): Nc1nc(N)c(CCCC(C(=O)C(F)(F)F)c2ccc(C(=O)NCC(=O)O)cc2)c(O)n1
InChIKey: VHKIOFDOXOMMSG-UHFFFAOYSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of human recombinant AICAR Tfase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 455.39, ALogP 1.4, HBA 8, HBD 5, PSA 181.52, QED 0.37
Compound (SMILES): Nc1nc(N)c(CCCC(C(=O)C(F)(F)F)c2ccc(C(=O)NC(CCc3nnn[nH]3)C(=O)O)cc2)c(O)n1
InChIKey: CDNACINBIMZJRK-UHFFFAOYSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of human recombinant AICAR Tfase
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 551.49, ALogP 0.91, HBA 11, HBD 6, PSA 235.98, QED 0.18
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCCC1
InChIKey: QAAOTANJKRXNSC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in presence of 2 uM ATP
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 386.86, ALogP 4.77, HBA 5, HBD 1, PSA 50.28, QED 0.68
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)CC(N)=O
InChIKey: ZKIVCEBHTQSSGM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in presence of 2 uM ATP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 403.85, ALogP 3.09, HBA 6, HBD 2, PSA 93.37, QED 0.63
Compound (SMILES): NC(=O)c1nc(-c2cccnc2)oc1N
InChIKey: OYRMENMIJWCYOT-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK beta
Measurement: IC50 = 35700 nM (pChEMBL 4.449999809265137)
Descriptors: MW 204.19, ALogP 0.42, HBA 5, HBD 2, PSA 108.03, QED 0.74
Compound (SMILES): O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: QJYNZEYHSMRWBK-FSMZTTNRSA-N
Target: Anthrax toxin receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P58335
Assay: Inhibition of AF488-labelled PA binding to AF546- labelled GST-tagged CMG2 R40C/C178A double mutant (unknown origin) expressed in Escherichia coli BL21 DE3 measured after 4 hrs by FRET assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 940.68, ALogP 1.69, HBA 26, HBD 15, PSA 444.18, QED 0.05
Compound (SMILES): CC(C)(C#N)c1cc(-c2cccc(CN(C(=O)Nc3ccccc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1
InChIKey: XOGGQRYYRPKZIC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human GST-PDE4A
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 574.71, ALogP 7.35, HBA 5, HBD 1, PSA 103.16, QED 0.22
Compound (SMILES): CC(C)OC(=O)N(Cc1cccc(-c2cc(C(C)(C)C#N)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIKey: QGELAKDHJSCTHV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human GST-PDE4A
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 541.67, ALogP 6.66, HBA 6, HBD 0, PSA 100.36, QED 0.26
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C(=O)C(C)C)CC3)cc2)c2ccccc2n1
InChIKey: CBKSKDVWCOUHEC-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 518.61, ALogP 3.76, HBA 6, HBD 3, PSA 120.86, QED 0.31
Compound (SMILES): Nc1nc(N)c(CCCC(C(=O)C(F)(F)F)c2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)c(O)n1
InChIKey: GMLVQBYTPQKEQF-UHFFFAOYSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of human recombinant AICAR Tfase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 527.46, ALogP 1.63, HBA 9, HBD 6, PSA 218.82, QED 0.23
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)[C@H](C)C(N)=O
InChIKey: LIXBPKCPMMFCNP-LLVKDONJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in presence of 2 uM ATP
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 417.87, ALogP 3.48, HBA 6, HBD 2, PSA 93.37, QED 0.61
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)[C@@H](C)C(N)=O
InChIKey: LIXBPKCPMMFCNP-NSHDSACASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in presence of 2 uM ATP
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 417.87, ALogP 3.48, HBA 6, HBD 2, PSA 93.37, QED 0.61
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1CN
InChIKey: GYDFJIXNQHSXKC-OUFKLWKOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from wild type adenosine A3 receptor expressed in COS7 cells
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 523.34, ALogP 0.62, HBA 9, HBD 4, PSA 140.21, QED 0.35
Compound (SMILES): CC(=O)NC[C@H]1[C@@H](O)[C@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)O[C@@H]1CO
InChIKey: OSENSEKVJGLPRN-MXHNKVEKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor H272E mutant expressed in COS7 cells
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 538.35, ALogP 1.05, HBA 9, HBD 4, PSA 134.42, QED 0.33
Compound (SMILES): CC(C)N1C(=O)C(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)N=C(c2ccccc2)c2ccccc21
InChIKey: BWLUJBRNLJVDMS-UHFFFAOYSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human cloned CLR/RAMP1 receptor expressed in E10 cells
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 550.66, ALogP 4.83, HBA 4, HBD 2, PSA 97.35, QED 0.49
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CN1CCC[C@@H]1C(N)=O
InChIKey: VFRFZAHRSWUZQO-GOSISDBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in presence of 2 uM ATP
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 429.88, ALogP 3.62, HBA 6, HBD 2, PSA 93.37, QED 0.62
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CN1CCC[C@H]1C(N)=O
InChIKey: VFRFZAHRSWUZQO-SFHVURJKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in presence of 2 uM ATP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 429.88, ALogP 3.62, HBA 6, HBD 2, PSA 93.37, QED 0.62
Compound (SMILES): O=c1cc(NC2CCN(Cc3ccc4ccccc4c3)CC2)c2cc(Cl)ccc2n1Cc1ccccn1
InChIKey: SHCFFLWIRMAQPN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 509.05, ALogP 6.33, HBA 5, HBD 1, PSA 50.16, QED 0.29
Compound (SMILES): CNC(=O)[C@@H](C)N(C)Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC
InChIKey: QWNVYGCSKJLQIT-GFCCVEGCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in presence of 2 uM ATP
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 431.9, ALogP 3.74, HBA 6, HBD 2, PSA 79.38, QED 0.59
Compound (SMILES): CCN1C(=O)[C@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)N=C(c2ccccc2)c2ccccc21
InChIKey: SSWCBXZFRVUVJD-NDEPHWFRSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human cloned CLR/RAMP1 receptor expressed in E10 cells
Measurement: Ki = 897 nM (pChEMBL 6.050000190734863)
Descriptors: MW 536.64, ALogP 4.44, HBA 4, HBD 2, PSA 97.35, QED 0.52
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCC[C@H]1C(N)=O
InChIKey: SAERMKUGKADQHG-KRWDZBQOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in presence of 2 uM ATP
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 429.88, ALogP 3.62, HBA 6, HBD 2, PSA 93.37, QED 0.62
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCC1C(N)=O
InChIKey: JUVXXGGZNUXNLD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in presence of 2 uM ATP
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 415.86, ALogP 3.23, HBA 6, HBD 2, PSA 93.37, QED 0.64
Compound (SMILES): CC(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIKey: NYFDCVWCYDTELB-GNEZGTDISA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 564.75, ALogP 1.86, HBA 6, HBD 4, PSA 150.54, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C=O)CC(C)C
InChIKey: TYFTWYMXUWCOOB-YICLCXKGSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 618.77, ALogP 3.17, HBA 8, HBD 4, PSA 169, QED 0.15
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIKey: FFWZKZLSOYFBRU-DCFBGCBMSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 680.87, ALogP 3.14, HBA 9, HBD 4, PSA 186.07, QED 0.18
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](COCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIKey: BPMUAMQLCMLJFZ-WEBJDVROSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 686.87, ALogP 3.62, HBA 8, HBD 4, PSA 169, QED 0.17
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H](C)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIKey: TXMREZHHRLTJPJ-MTNFBYJVSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity to HCV NS3 serine protease
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 686.85, ALogP 1.94, HBA 8, HBD 4, PSA 183.32, QED 0.2
Compound (SMILES): CCCC(NC(=O)[C@@H]1CC(C)(C)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIKey: YXZAOZSQAONLBB-GSIUETRJSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity to HCV NS3 serine protease
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 700.88, ALogP 2.33, HBA 8, HBD 4, PSA 183.32, QED 0.2
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: XMLJSDGQSNTHPG-WYLSNLDWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 910.04, ALogP 0.77, HBA 10, HBD 9, PSA 299.45, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIKey: WUQZWLVEKPBGGU-WXIXLNPNSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 578.78, ALogP 2.25, HBA 6, HBD 4, PSA 150.54, QED 0.24
Compound (SMILES): O=C(OC[C@H]1O[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: QJYNZEYHSMRWBK-QWDWZKMOSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C (unknown origin)
Measurement: IC50 = 2522.56 nM (pChEMBL 5.599999904632568)
Descriptors: MW 940.68, ALogP 1.69, HBA 26, HBD 15, PSA 444.18, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIKey: WUQZWLVEKPBGGU-KQPZPFLASA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 578.78, ALogP 2.25, HBA 6, HBD 4, PSA 150.54, QED 0.24
Compound (SMILES): CCNC(=O)NCCCc1nn(C)c2c1c(=O)c1cc(Cl)ccc1n2O
InChIKey: SFAZDAVEFHUJDU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 377.83, ALogP 2.03, HBA 6, HBD 3, PSA 101.18, QED 0.47
Compound (SMILES): C[C@H]([C@@H](c1ccc2cc(OCC3(C(=O)O)CCOCC3)ccc2c1)n1ccnc1)N(C)C
InChIKey: MLPHGOPXOJDNLS-JPYJTQIMSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26 expressed in human T47D cell line
Measurement: IC50 = 46.7 nM (pChEMBL 7.329999923706055)
Descriptors: MW 437.54, ALogP 3.84, HBA 6, HBD 1, PSA 76.82, QED 0.58
Compound (SMILES): CCN(C)[C@H](C)[C@@H](c1ccc2cc(OCC(C)(C)C(=O)O)ccc2c1)n1ccnc1
InChIKey: ZXPSJDOWBKNEAW-VGSWGCGISA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26 expressed in human T47D cell line
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 409.53, ALogP 4.46, HBA 5, HBD 1, PSA 67.59, QED 0.57
Compound (SMILES): CC(C)NC(=O)N(Cc1cc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)ccc1Cl)c1ccc(S(C)(=O)=O)cc1
InChIKey: UJFNOAVXTSKOEP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human GST-PDE4A
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 628.22, ALogP 6.36, HBA 6, HBD 1, PSA 113.51, QED 0.24
Compound (SMILES): COC[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NS(=O)(=O)c1ccc(C)cc1)C(=O)N[C@@H](CC(C)C)C(=O)c1nnc(-c2ccc(N(C)C)cc2)o1
InChIKey: ZKAAZFFFHXVVKM-AWCRTANDSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 741.91, ALogP 2.86, HBA 11, HBD 4, PSA 201.93, QED 0.14
Compound (SMILES): COC[C@H](NC(=O)[C@H](COCc1ccccc1)NS(=O)(=O)c1ccc(C)cc1)C(=O)N[C@@H](CC(C)C)C(=O)c1nnc(-c2ccccc2)o1
InChIKey: AMPCGUUFTINJFZ-DTXPUJKBSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 691.81, ALogP 3.45, HBA 10, HBD 3, PSA 178.82, QED 0.13
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CS(C)(=O)=O)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIKey: HIMUOMBMABFMIW-VHISICEBSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 658.84, ALogP 1.45, HBA 9, HBD 4, PSA 193.91, QED 0.19
Compound (SMILES): CCOC(=O)NCCc1nn(C)c2c1c(=O)c1cc(Cl)ccc1n2O
InChIKey: WWEYQSXXSNNMKG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 364.79, ALogP 2.07, HBA 7, HBD 2, PSA 98.38, QED 0.69
Compound (SMILES): Cc1nn(CC(=O)O)c2c1c(=O)c1cc(Cl)ccc1n2O
InChIKey: ACFNUUVEKNMZOM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 307.69, ALogP 1.63, HBA 6, HBD 2, PSA 97.35, QED 0.7
Compound (SMILES): CCN(CC)[C@H](C)[C@@H](c1ccc2cc(OCC(C)(C)C(=O)O)ccc2c1)n1ccnc1
InChIKey: ACFQJABFUNOOOS-JPYJTQIMSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26 expressed in human T47D cell line
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 423.56, ALogP 4.85, HBA 5, HBD 1, PSA 67.59, QED 0.51
Compound (SMILES): CC(C)(c1cc(-c2cccc(NC(=O)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O
InChIKey: HGDWTVWVCTUICT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human GST-PDE4A
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 522.65, ALogP 4.84, HBA 6, HBD 1, PSA 110.27, QED 0.39
Compound (SMILES): CC(C)(c1cc(-c2cccc(C(=O)Nc3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O
InChIKey: OBKIBWWNAYXLEM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human GST-PDE4A
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 522.65, ALogP 4.84, HBA 6, HBD 1, PSA 110.27, QED 0.39
Compound (SMILES): NC(=O)c1c[nH]c2ccccc12
InChIKey: LSGKMZLPZFPAIN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 160.18, ALogP 1.27, HBA 1, HBD 2, PSA 58.88, QED 0.65
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCC[C@@H]1C(N)=O
InChIKey: SAERMKUGKADQHG-QGZVFWFLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in presence of 2 uM ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 429.88, ALogP 3.62, HBA 6, HBD 2, PSA 93.37, QED 0.62
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1C[C@H](OC)C[C@@H]1C(N)=O
InChIKey: YFQAPABPZZSLEM-FZKQIMNGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in presence of 2 uM ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 459.91, ALogP 3.25, HBA 7, HBD 2, PSA 102.6, QED 0.56
Compound (SMILES): CC(C)NC(=O)N(Cc1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIKey: RKHSMIVCRGVSAI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human GST-PDE4A
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 593.77, ALogP 5.71, HBA 6, HBD 1, PSA 113.51, QED 0.28
Compound (SMILES): CC(C)N(C)[C@H](C)[C@@H](c1ccc2cc(OCC(C)(C)C(=O)O)ccc2c1)n1ccnc1
InChIKey: GVLPJHAOLSTQRA-JPYJTQIMSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26 expressed in human T47D cell line
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 423.56, ALogP 4.84, HBA 5, HBD 1, PSA 67.59, QED 0.53
Compound (SMILES): Nc1ccc2c(-c3cncs3)c[nH]c2c1
InChIKey: FSWSBMGNECURFG-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2
Measurement: IC50 = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 215.28, ALogP 2.87, HBA 3, HBD 2, PSA 54.7, QED 0.61
Compound (SMILES): CCN(CC)CC(c1ccccc1F)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: PUBNSQFRKLLQSF-NWBPNMJXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from cloned human MC4R expressed in HEK293 cells
Measurement: Ki = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 620.21, ALogP 4.45, HBA 5, HBD 2, PSA 67.92, QED 0.33
Compound (SMILES): Cc1ccc(-c2cc(Br)ccc2OCc2ccccc2)n1-c1cccc(C(=O)O)c1
InChIKey: AYWHETDHKQSQJT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 462.34, ALogP 6.49, HBA 3, HBD 1, PSA 51.46, QED 0.36
Compound (SMILES): O=C(O)c1cccc(-n2cccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: SMRMPFQENVWDPO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 403.87, ALogP 6.07, HBA 3, HBD 1, PSA 51.46, QED 0.42
Compound (SMILES): c1ccc2c(-c3ccoc3)c[nH]c2c1
InChIKey: AFKNGDFJVAPDNN-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2
Measurement: IC50 = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 183.21, ALogP 3.43, HBA 1, HBD 1, PSA 28.93, QED 0.61
Compound (SMILES): Nc1ccc2c(-c3ccsc3)c[nH]c2c1
InChIKey: QEKXSCXVUJXAFF-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 214.29, ALogP 3.48, HBA 2, HBD 2, PSA 41.81, QED 0.6
Compound (SMILES): COc1ccc2c(c1)c(NC1CCN(Cc3ccc4c(c3)OCO4)CC1)cc(=O)n2C
InChIKey: BWWACMBLBNGFJZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 421.5, ALogP 3.35, HBA 7, HBD 1, PSA 64.96, QED 0.68
Compound (SMILES): Cn1c(=O)cc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(OC(F)F)ccc21
InChIKey: LZVOCVBJCLTFOL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 457.48, ALogP 3.95, HBA 7, HBD 1, PSA 64.96, QED 0.61
Compound (SMILES): Clc1ccc(-c2[nH]c(-c3ccccc3)nc3nc(C4CCCCC4)nc2-3)cc1Cl
InChIKey: XPWCKGZFGSNHOU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 423.35, ALogP 6.99, HBA 3, HBD 1, PSA 54.46, QED 0.39
Compound (SMILES): COc1ccc(-c2[nH]c(-c3ccccc3)nc3nc(C4CCCCC4)nc2-3)cc1
InChIKey: RUJAVZASKOTMEL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 384.48, ALogP 5.69, HBA 4, HBD 1, PSA 63.69, QED 0.49
Compound (SMILES): CC(C)c1nc2[nH]c(-c3ccccc3)nc(-c3ccccc3)c-2n1
InChIKey: WOKKQPCDRVUEPM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 314.39, ALogP 4.76, HBA 3, HBD 1, PSA 54.46, QED 0.59
Compound (SMILES): O=c1nc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2n1CC(F)(F)F
InChIKey: AIVCREQIHBXHNV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 494.9, ALogP 4.42, HBA 7, HBD 1, PSA 68.62, QED 0.57
Compound (SMILES): CCCCCn1c(=O)nc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc21
InChIKey: VMFNUQHBZCMQRZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 483.01, ALogP 5.05, HBA 7, HBD 1, PSA 68.62, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nn[nH]n1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(-c2nn[nH]n2)c1
InChIKey: FWQPAHHKYLASJX-WBAQKLHDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 732.81, ALogP -1.16, HBA 13, HBD 9, PSA 300.67, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nn[nH]n1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cc(-c2nn[nH]n2)cc(-c2nn[nH]n2)c1
InChIKey: CLHGRAHPLPVFAC-WBAQKLHDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 800.85, ALogP -1.98, HBA 16, HBD 10, PSA 355.13, QED 0.04
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KJQHRGYUFQCLJG-ACEPAJJMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 926.09, ALogP 1.45, HBA 10, HBD 10, PSA 308.24, QED 0.04
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H](SC(C)(C)C)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIKey: PDBXLGLAXAMACN-CMMMQLPKSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity to HCV NS3 serine protease
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 761, ALogP 3.2, HBA 9, HBD 4, PSA 183.32, QED 0.18
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LTNSZIYAGMZDDY-QMXRFRSXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 0.5248 nM (pChEMBL 9.279999732971191)
Descriptors: MW 869.98, ALogP -0.06, HBA 10, HBD 11, PSA 317.03, QED 0.04
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CC(C)(C)C[C@H]2CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIKey: PUQQQYPELOIWQD-DFGHWRBVSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity to HCV NS3 serine protease
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 740.94, ALogP 2.96, HBA 8, HBD 4, PSA 183.32, QED 0.2
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIKey: IVDACYIUQQEBBQ-NTTNCLARSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity to HCV NS3 serine protease
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 738.93, ALogP 2.72, HBA 8, HBD 4, PSA 183.32, QED 0.19
Compound (SMILES): CC(c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)N(C(=O)c1ccc(C(C)(C)O)cc1)c1ccc(S(C)(=O)=O)cc1
InChIKey: DAHVRHNHMXYVKR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human GST-PDE4A
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 684.88, ALogP 7.22, HBA 7, HBD 1, PSA 121.71, QED 0.17
Compound (SMILES): CC(c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)N(C(=O)c1cccnc1)c1ccc(S(C)(=O)=O)cc1
InChIKey: QIESARUEQVCDIR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human GST-PDE4A
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 627.79, ALogP 6.39, HBA 7, HBD 0, PSA 114.37, QED 0.2
Compound (SMILES): Nc1nc(N)c(CCCC(C(=O)C(F)(F)F)c2ccc(C(=O)NCc3nn[nH]n3)cc2)c(O)n1
InChIKey: AWYPXHGWECVZMX-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of human recombinant GAR Tfase
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 479.42, ALogP 1.03, HBA 10, HBD 5, PSA 198.68, QED 0.3
Compound (SMILES): O=C(OC[C@H]1O[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: QJYNZEYHSMRWBK-HIGXSMTHSA-N
Target: Anthrax toxin receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P58335
Assay: Inhibition of AF488-labelled PA binding to AF546- labelled GST-tagged CMG2 R40C/C178A double mutant (unknown origin) expressed in Escherichia coli BL21 DE3 measured after 4 hrs by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 940.68, ALogP 1.69, HBA 26, HBD 15, PSA 444.18, QED 0.05
Compound (SMILES): O=C(O[C@H]1O[C@H](CO)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: XFLTYUCKJRFDOU-UEKZKNBCSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C (unknown origin)
Measurement: IC50 = 5258.69 nM (pChEMBL 5.28000020980835)
Descriptors: MW 788.58, ALogP 0.7, HBA 22, HBD 13, PSA 377.42, QED 0.06
Compound (SMILES): C[C@H](CCCC(C)(C)O)C1CCC2/C(=C/C=C3C[C@@H](O)C(=CCCO)[C@H](O)C3)CCC[C@@]21C
InChIKey: MBXSPMOLIYZPJV-TXMAGGDZSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Displacement of [3H]1-alpha-25-(OH)2D3 from rat recombinant VDR
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 460.7, ALogP 5.46, HBA 4, HBD 4, PSA 80.92, QED 0.36
Compound (SMILES): FC(F)C1Cc2ccc(Br)cc2CN1
InChIKey: ARNKQLYWYANBBE-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Binding affinity to human PNMT
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 262.1, ALogP 2.73, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): FC(F)C1Cc2ccc(C(F)(F)F)cc2CN1
InChIKey: YJPNCPSOYFPBLF-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Binding affinity to human PNMT
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 251.2, ALogP 2.98, HBA 1, HBD 1, PSA 12.03, QED 0.76