lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)=CCN1CCC2(CC=C(C)C)c3ccccc3N(CC=C(C)C)C12
InChIKey: QXNSFPSGHIXUGR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE after 20 mins by Ellman's method
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 364.58, ALogP 6.06, HBA 2, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): COc1ccc2c(c1)C1(CC=C(C)C)CCN(C)C1N2CC=C(C)C
InChIKey: ONFAZZRKNWUZAY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE after 20 mins by Ellman's method
Measurement: IC50 = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 340.51, ALogP 4.74, HBA 3, HBD 0, PSA 15.71, QED 0.72
Compound (SMILES): CN1CCC2(Cc3ccccc3)c3ccccc3N(Cc3ccccc3)C12
InChIKey: UYRHGHRUYWENSS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE after 20 mins by Ellman's method
Measurement: IC50 = 22060 nM (pChEMBL 4.659999847412109)
Descriptors: MW 354.5, ALogP 4.85, HBA 2, HBD 0, PSA 6.48, QED 0.66
Compound (SMILES): COc1ccc2c(c1)C1(Cc3ccccc3)CCN(C)C1N2Cc1ccccc1
InChIKey: DPNSCHBYEBLOPZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE after 20 mins by Ellman's method
Measurement: IC50 = 5890 nM (pChEMBL 5.230000019073486)
Descriptors: MW 384.52, ALogP 4.86, HBA 3, HBD 0, PSA 15.71, QED 0.62
Compound (SMILES): CS[C@@H](CCCc1c(N)nc(N)[nH]c1=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: GEZLAVXTPLTVRU-GJZGRUSLSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of human recombinant GAR transformylase
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 477.54, ALogP 1.41, HBA 8, HBD 6, PSA 201.49, QED 0.26
Compound (SMILES): Nc1nc(N)c(CCC[C@@H](O)c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(=O)[nH]1
InChIKey: OGTRQJJZWHQCBC-UONOGXRCSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of human recombinant GAR transformylase
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 447.45, ALogP 0.04, HBA 8, HBD 7, PSA 221.72, QED 0.24
Compound (SMILES): CS[C@H](CCCc1c(N)nc(N)[nH]c1=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: GEZLAVXTPLTVRU-LSDHHAIUSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of human recombinant GAR transformylase
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 477.54, ALogP 1.41, HBA 8, HBD 6, PSA 201.49, QED 0.26
Compound (SMILES): Nc1nc(N)c(CCC[C@H](O)c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(=O)[nH]1
InChIKey: OGTRQJJZWHQCBC-KBPBESRZSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of human recombinant GAR transformylase
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 447.45, ALogP 0.04, HBA 8, HBD 7, PSA 221.72, QED 0.24
Compound (SMILES): Nc1nc(N)c(CCCC(C(=O)C(F)(F)F)c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(=O)[nH]1
InChIKey: GMLVQBYTPQKEQF-PYMCNQPYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of human recombinant GAR transformylase
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 527.46, ALogP 1.22, HBA 8, HBD 6, PSA 218.56, QED 0.23
Compound (SMILES): Nc1nc(N)c(CCCC(C=O)c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(=O)[nH]1
InChIKey: WZLQSNFXSSZKIT-WUJWULDRSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of human recombinant GAR transformylase
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 459.46, ALogP 0.29, HBA 8, HBD 6, PSA 218.56, QED 0.24
Compound (SMILES): CC(C)(Nc1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1)c1ccccc1
InChIKey: PEPATKYVXSEWGQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of GST-tagged PDE4A
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 540.56, ALogP 7.24, HBA 4, HBD 1, PSA 57.43, QED 0.12
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)NO)CC(C)C
InChIKey: MOPRTFSMCQNUCT-GJZGRUSLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 349.43, ALogP 1.02, HBA 4, HBD 4, PSA 107.53, QED 0.39
Compound (SMILES): CN1CCN(CCCn2c3ccc(O)cc3c3c4c(c(-c5ccccc5)cc32)C(=O)NC4=O)CC1
InChIKey: FNLZQIHHIXKRNH-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 468.56, ALogP 3.69, HBA 6, HBD 2, PSA 77.81, QED 0.44
Compound (SMILES): CN1CCN(CCCn2c3ccc(O)cc3c3c4c(c(-c5ccccc5Cl)cc32)C(=O)NC4=O)CC1
InChIKey: PAPHKUWLLIXGAD-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 503, ALogP 4.34, HBA 6, HBD 2, PSA 77.81, QED 0.4
Compound (SMILES): CN1CCN(CCCn2c3ccc(O)cc3c3c4c(c(-c5c(Cl)cccc5Cl)cc32)C(=O)NC4=O)CC1
InChIKey: XWVGCAPDXJMLLB-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 537.45, ALogP 5, HBA 6, HBD 2, PSA 77.81, QED 0.35
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1)cc1c2c2cc(O)ccc2n1CCCNc1ccccc1
InChIKey: IITXSCOJPQUGAM-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 461.52, ALogP 5.55, HBA 5, HBD 3, PSA 83.36, QED 0.23
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc3ccccc3c(=O)n2N)c(S)cc1Cl
InChIKey: IAVLNAGDEVLRNT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.88, ALogP 2.16, HBA 7, HBD 3, PSA 107.08, QED 0.46
Compound (SMILES): COc1cc2nc(NS(=O)(=O)c3cc(C)c(Cl)cc3S)n(N)c(=O)c2cc1OC
InChIKey: GREHNMOZAQQSPA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 456.93, ALogP 2.18, HBA 9, HBD 3, PSA 125.54, QED 0.4
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cn3)c2cc1OC
InChIKey: KABWMLBFENPJRD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human activated c-Met by PK/LDH coupled kinetic assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 474.54, ALogP 4.5, HBA 7, HBD 2, PSA 94.6, QED 0.38
Compound (SMILES): COc1cc2nccc(Oc3ccc(N)nc3)c2cc1OC
InChIKey: NBFPSAKAPKBKNF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Binding Assay: The principle behind this assay is based upon the binding and displacement of an Alexa Fluor 647-labeled tracer to the kinase of interest. Binding of the tracer to the kinase is detected using an EU-labeled anti-tag antibody. Simultaneous binding of both the tracer and antibody to the kinase gives rise to a FRET-signal. Binding of an inhibitor to the kinase competes for binding with the tracer, resulting in a loss of FRET-signal. At first a compound according to formula (I) was diluted in 20 mM Hepes pH 8.0, 1 mM DTT, 10 mM MgCl2 and 0.01% Brij35. Next Axl kinase (5 nM final concentration; Proqinase), kinase tracer (15 nM final concentration; Invitrogen) and LanthaScreen Eu-Anti-GST antibody (2 nM final concentration; Invitrogen) was mixed with suitable compound dilutions and incubated for 1 hour. FRET-signal was quantified employing an EnVision Multilabelreader 2104 (Perkin Elmer).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.31, ALogP 3.02, HBA 6, HBD 1, PSA 79.49, QED 0.8
Compound (SMILES): Cl.N[C@@H](CC(=O)N1N=CCC1C(=O)O)Cc1cc(F)c(F)cc1F
InChIKey: XFJZOEWXZMIAMB-CFKUEIMKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells after 60 mins by fluorimetry assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 329.28, ALogP 1.04, HBA 4, HBD 2, PSA 95.99, QED 0.79
Compound (SMILES): Cl.N[C@@H](CC(=O)N1N=CCC1C(=O)OCc1ccccc1)Cc1cc(F)c(F)cc1F
InChIKey: KIJYMERJUVESPK-FMBFNYOVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells after 60 mins by fluorimetry assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 419.4, ALogP 2.69, HBA 5, HBD 1, PSA 84.99, QED 0.55
Compound (SMILES): COC(=O)c1ccc(COC(=O)C2CC=NN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1.Cl
InChIKey: WBPDHJSAIADKPN-SSEZRWRESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells after 60 mins by fluorimetry assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 477.44, ALogP 2.48, HBA 7, HBD 1, PSA 111.29, QED 0.46
Compound (SMILES): Cl.N[C@@H](CC(=O)N1N=CCC1C(=O)Oc1ccccc1)Cc1cc(F)c(F)cc1F
InChIKey: INJLJTRFVGIEGS-VCJQCBJBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells after 60 mins by fluorimetry assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 405.38, ALogP 2.56, HBA 5, HBD 1, PSA 84.99, QED 0.45
Compound (SMILES): O=c1cc(N2CCCCC2)oc2c(-c3cc(-c4ccsc4)ccn3)cccc12
InChIKey: IFLIDJKUXVZTCE-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 388.49, ALogP 5.57, HBA 5, HBD 0, PSA 46.34, QED 0.46
Compound (SMILES): O=c1cc(N2CCCCC2)oc2c(-c3cc(-c4ccoc4)ccn3)cccc12
InChIKey: RAPORCIORBWPTG-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 372.42, ALogP 5.11, HBA 5, HBD 0, PSA 59.48, QED 0.5
Compound (SMILES): O=c1cc(N2CCCCC2)oc2c(-c3cc(-c4cccnc4)ccn3)cccc12
InChIKey: POLJIDKBYXCPET-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 383.45, ALogP 4.91, HBA 5, HBD 0, PSA 59.23, QED 0.5
Compound (SMILES): O=c1cc(N2CCCCC2)oc2c(-c3cc(-c4cncnc4)ccn3)cccc12
InChIKey: KSJITUCEMODYOV-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 384.44, ALogP 4.3, HBA 6, HBD 0, PSA 72.12, QED 0.52
Compound (SMILES): O=c1cc(N2CCCCC2)oc2c(-c3ccnc(-c4ccncc4)c3)cccc12
InChIKey: IBZQALCSCSCTMD-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 383.45, ALogP 4.91, HBA 5, HBD 0, PSA 59.23, QED 0.5
Compound (SMILES): CC(C)CC(=O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N(Cc2ccccn2)Cc2ccccn2)CC1
InChIKey: RNZVAUYEVQCUQO-UUWRZZSWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 644.65, ALogP 6.97, HBA 6, HBD 0, PSA 69.64, QED 0.16
Compound (SMILES): CC(C)CC(O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(C)C)CC1
InChIKey: SVFWXPKDJMPRAO-RMVMEJTISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 506.52, ALogP 5.33, HBA 4, HBD 2, PSA 55.81, QED 0.48
Compound (SMILES): CSCCCN[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2C(O)CC(C)C)CC1
InChIKey: NQMSNOOJBWWGON-CSMDKSQMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 552.61, ALogP 5.68, HBA 5, HBD 2, PSA 55.81, QED 0.33
Compound (SMILES): CC(C)CC(O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NCC2CCOC2)CC1
InChIKey: VFZFDRDJVOILGX-LDCMCGJDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 548.56, ALogP 4.96, HBA 5, HBD 2, PSA 65.04, QED 0.44
Compound (SMILES): CCCCN(CCCC)[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2C(O)CC(C)C)CC1
InChIKey: JGDYMCMQFALNLD-PBBFAOSKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 576.65, ALogP 7.24, HBA 4, HBD 1, PSA 47.02, QED 0.26
Compound (SMILES): CCC(O)(CC)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)NC2CC2)CC1
InChIKey: RHGVJAZZPIBWLX-XMMPIXPASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 547.53, ALogP 4.72, HBA 4, HBD 3, PSA 84.91, QED 0.42
Compound (SMILES): CCC(O)(CC)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)OC(C)(C)C)CC1
InChIKey: RYZDNQQNCBNEHY-XMMPIXPASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 564.55, ALogP 5.79, HBA 5, HBD 2, PSA 82.11, QED 0.42
Compound (SMILES): CCC(O)(CC)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)N2CCCC2=O)CC1
InChIKey: QIVJXGRGJYVVDJ-XMMPIXPASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 575.54, ALogP 4.59, HBA 5, HBD 2, PSA 93.19, QED 0.48
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(Nc5ccccc5)nn(C)c4c3)c2cc1OC
InChIKey: DGUVDQJGKOVXLA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR by HTRF assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 426.48, ALogP 5.67, HBA 7, HBD 1, PSA 70.43, QED 0.38
Compound (SMILES): COc1cccc(Nc2nn(C)c3cc(Oc4ccnc5cc(OC)c(OC)cc45)ccc23)c1
InChIKey: AUGQHXWHUSGUPE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR by HTRF assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 456.5, ALogP 5.68, HBA 8, HBD 1, PSA 79.66, QED 0.34
Compound (SMILES): COc1ccc(Nc2nn(C)c3cc(Oc4ccnc5cc(OC)c(OC)cc45)ccc23)cc1
InChIKey: FCOZEUAHNZKOTH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR by HTRF assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 456.5, ALogP 5.68, HBA 8, HBD 1, PSA 79.66, QED 0.34
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(Nc5ccc(C(F)(F)F)cc5)nn(C)c4c3)c2cc1OC
InChIKey: UXFAPZKWKVGBBM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR by HTRF assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 494.47, ALogP 6.69, HBA 7, HBD 1, PSA 70.43, QED 0.28
Compound (SMILES): O=C1c2ccccc2-c2nccc3cccc1c23
InChIKey: INSNNVNWDYCOBU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine after 15 mins by amplex red assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 231.25, ALogP 3.45, HBA 2, HBD 0, PSA 29.96, QED 0.46
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCCNc1ccccc1
InChIKey: HQSJZRYRIFULRR-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 495.97, ALogP 6.21, HBA 5, HBD 3, PSA 83.36, QED 0.19
Compound (SMILES): O=C1NC(=O)c2c1c(-c1c(Cl)cccc1Cl)cc1c2c2cc(O)ccc2n1CCCNc1ccccc1
InChIKey: SEATYWORIJHESC-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 530.41, ALogP 6.86, HBA 5, HBD 3, PSA 83.36, QED 0.17
Compound (SMILES): CN(C)CCNC(=O)CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4)cc21)C(=O)NC3=O
InChIKey: YYTBIHCHRVOCPM-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 470.53, ALogP 3.12, HBA 6, HBD 3, PSA 103.67, QED 0.36
Compound (SMILES): CN(C)CCNC(=O)CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: ZNZRFYPQHVCBOE-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 504.97, ALogP 3.77, HBA 6, HBD 3, PSA 103.67, QED 0.33
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc3cscc3c(=O)n2N)c(S)cc1Cl
InChIKey: GOMLEAUEMYNODG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 402.91, ALogP 2.22, HBA 8, HBD 3, PSA 107.08, QED 0.46
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc3ccsc3c(=O)n2N)c(S)cc1Cl
InChIKey: QGJCPIPVSPYYRE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 402.91, ALogP 2.22, HBA 8, HBD 3, PSA 107.08, QED 0.46
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc3cc(C(C)(C)C)sc3c(=O)n2N)c(S)cc1Cl
InChIKey: OOEDXACLPVGRIA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 459.02, ALogP 3.52, HBA 8, HBD 3, PSA 107.08, QED 0.41
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc3scc(C)c3c(=O)n2N)c(S)cc1Cl
InChIKey: XKWIDVCZIJINNC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.94, ALogP 2.53, HBA 8, HBD 3, PSA 107.08, QED 0.45
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc3sc(C)c(C)c3c(=O)n2N)c(S)cc1Cl
InChIKey: JDLIGDZVFBWYDE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 430.96, ALogP 2.84, HBA 8, HBD 3, PSA 107.08, QED 0.44
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(C)=O)nc3)c2cc1OC
InChIKey: IYWCSVSFIJAOCK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 339.35, ALogP 3.4, HBA 6, HBD 1, PSA 82.57, QED 0.77
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Cc4ccccc4)nc3)c2cc1OC
InChIKey: DDJPNYBAIMMFRO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 415.45, ALogP 4.62, HBA 6, HBD 1, PSA 82.57, QED 0.47
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Cc4ccccn4)nc3)c2cc1OC
InChIKey: AYYOTPCUBCVEES-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human activated c-Met by PK/LDH coupled kinetic assay
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 416.44, ALogP 4.02, HBA 7, HBD 1, PSA 95.46, QED 0.49
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)N4CCNCC4)nc3)c2cc1OC
InChIKey: VRXHQWAJCSWOBJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human activated c-Met by PK/LDH coupled kinetic assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.45, ALogP 2.88, HBA 7, HBD 2, PSA 97.84, QED 0.67
Compound (SMILES): CCOC(=O)c1ccc(OC(=O)C2CC=NN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1.Cl
InChIKey: AXNPNZOZUKBBIR-SMRSSTSJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells after 60 mins by fluorimetry assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 477.44, ALogP 2.73, HBA 7, HBD 1, PSA 111.29, QED 0.36
Compound (SMILES): COC(=O)Cc1ccc(OC(=O)C2CC=NN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1.Cl
InChIKey: XXOMJJBBBZUORY-SMRSSTSJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells after 60 mins by fluorimetry assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 477.44, ALogP 2.27, HBA 7, HBD 1, PSA 111.29, QED 0.35
Compound (SMILES): Cl.NC(=O)C1CC=NN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: MMSMHPPOKWNNCT-CFKUEIMKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells after 60 mins by fluorimetry assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 328.29, ALogP 0.44, HBA 4, HBD 2, PSA 101.78, QED 0.77
Compound (SMILES): Cl.N[C@@H](CC(=O)N1N=CCC1C(=O)NCc1ccccc1)Cc1cc(F)c(F)cc1F
InChIKey: AQFCDRJZSWDLAO-FMBFNYOVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells after 60 mins by fluorimetry assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 418.42, ALogP 2.27, HBA 4, HBD 2, PSA 87.79, QED 0.68
Compound (SMILES): Nc1ncnc(Nc2ccc(OCc3ccccc3)c(Cl)c2)c1C=O
InChIKey: ZHAHSGZKQQBJOB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 354.8, ALogP 3.85, HBA 6, HBD 2, PSA 90.13, QED 0.65
Compound (SMILES): Nc1ncnc(Nc2ccc(OCc3ccccc3)c(Cl)c2)c1C(=O)O
InChIKey: NBFUBQZWLQRDFS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 370.8, ALogP 3.73, HBA 6, HBD 3, PSA 110.36, QED 0.61
Compound (SMILES): O=c1cc(N2CCCCC2)oc2c(-c3ncc(-c4ccoc4)s3)cccc12
InChIKey: TYPBSMXVBQZPNN-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 378.45, ALogP 5.17, HBA 6, HBD 0, PSA 59.48, QED 0.49
Compound (SMILES): O=c1cc(N2CCCCC2)oc2c(-c3ncc(-c4cccnc4)s3)cccc12
InChIKey: KTNVYMDQZQKDQR-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 389.48, ALogP 4.97, HBA 6, HBD 0, PSA 59.23, QED 0.5
Compound (SMILES): O=c1cc(N2CCCCC2)oc2c(-c3ccnc(-c4ccc5cc[nH]c5c4)c3)cccc12
InChIKey: DTDQNGGFAPBKTF-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 421.5, ALogP 5.99, HBA 4, HBD 1, PSA 62.13, QED 0.39
Compound (SMILES): O=c1cc(N2CCCCC2)oc2c(-c3ccnc(-c4cccc5cnccc45)c3)cccc12
InChIKey: HPRJNSXLUDHFLX-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 433.51, ALogP 6.06, HBA 5, HBD 0, PSA 59.23, QED 0.35
Compound (SMILES): CCCCCN(CCCCC)[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2C(O)CC(C)C)CC1
InChIKey: WHLXWLMPOJUMLS-KWRHIPAJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 604.71, ALogP 8.02, HBA 4, HBD 1, PSA 47.02, QED 0.2
Compound (SMILES): CC(C)CC(O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N(CC(C)C)CC(C)C)CC1
InChIKey: YMUNIGFAUMUNEC-PBBFAOSKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 576.65, ALogP 6.95, HBA 4, HBD 1, PSA 47.02, QED 0.3
Compound (SMILES): CC(C)CC(N)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(C)C)CC1
InChIKey: NMBBKFHEXZULGI-WUBHUQEYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 505.53, ALogP 5.3, HBA 4, HBD 2, PSA 61.6, QED 0.49
Compound (SMILES): CCOC(=O)[C@H]1CCCC[C@@H]1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC1
InChIKey: BHZMEZUGBXLPOY-NNWRFLSQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 527.49, ALogP 2.64, HBA 6, HBD 2, PSA 104.97, QED 0.48
Compound (SMILES): CC(C)CC(O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N(Cc2ccccn2)Cc2ccccn2)CC1
InChIKey: BNFYASKYUGOCBF-IFDNYZKCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 646.66, ALogP 6.83, HBA 6, HBD 1, PSA 72.8, QED 0.18
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(NCc5ccccc5)nn(C)c4c3)c2cc1OC
InChIKey: DMPMZNSWHVQAAY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR by HTRF assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 440.5, ALogP 5.54, HBA 7, HBD 1, PSA 70.43, QED 0.36
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(NC(=O)C5CC5)nn(C)c4c3)c2cc1OC
InChIKey: HQNQYNAXQWSHPO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR by HTRF assay
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 418.45, ALogP 4.28, HBA 7, HBD 1, PSA 87.5, QED 0.5
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(NC(=O)c5ccccc5Cl)nn(C)c4c3)c2cc1OC
InChIKey: GHCMVQJBDMHMAH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 488.93, ALogP 5.84, HBA 7, HBD 1, PSA 87.5, QED 0.32
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(NC(=O)c5ccc(Cl)cc5)nn(C)c4c3)c2cc1OC
InChIKey: WBDUDLHFPDBXDA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 488.93, ALogP 5.84, HBA 7, HBD 1, PSA 87.5, QED 0.32
Compound (SMILES): CN(C)CCNC(=O)CCn1c2ccc(O)cc2c2c3c(c(-c4c(Cl)cccc4Cl)cc21)C(=O)NC3=O
InChIKey: BNQBDBVYIMKEKS-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 539.42, ALogP 4.43, HBA 6, HBD 3, PSA 103.67, QED 0.3
Compound (SMILES): CNCC(O)Cn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: AKRLJMPQUMPSSS-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 449.89, ALogP 3.28, HBA 6, HBD 4, PSA 103.59, QED 0.35
Compound (SMILES): CN(C)CC(O)Cn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: RRJZVKWSZFBVPH-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 463.92, ALogP 3.63, HBA 6, HBD 3, PSA 94.8, QED 0.39
Compound (SMILES): O=C(O)CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4)cc21)C(=O)NC3=O
InChIKey: JDARUOOLJCFUOY-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 400.39, ALogP 3.53, HBA 5, HBD 3, PSA 108.63, QED 0.45
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc3n[nH]cc3c(=O)n2N)c(S)cc1Cl
InChIKey: XXKLHBWKIHKIBK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.85, ALogP 0.88, HBA 8, HBD 4, PSA 135.76, QED 0.39
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc3ccccc3c(=O)n2Cc2ccco2)c(S)cc1Cl
InChIKey: GWCWBBJIAQRAOI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 461.95, ALogP 4.09, HBA 7, HBD 2, PSA 94.2, QED 0.44
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc3cscc3c(=O)n2Cc2ccccc2)c(S)cc1Cl
InChIKey: KXBLDOASQRKYMG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 478.02, ALogP 4.56, HBA 7, HBD 2, PSA 81.06, QED 0.41
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc3ccsc3c(=O)n2Cc2ccccc2)c(S)cc1Cl
InChIKey: FGWFYZYCRFCCFS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 478.02, ALogP 4.56, HBA 7, HBD 2, PSA 81.06, QED 0.41
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc3ccsc3c(=O)n2Cc2ccco2)c(S)cc1Cl
InChIKey: QWFYSEWCNFXZPT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 467.98, ALogP 4.15, HBA 8, HBD 2, PSA 94.2, QED 0.43
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)NC4CCCCC4)nc3)c2cc1OC
InChIKey: ILWUKCBZAKGGQN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 422.49, ALogP 4.89, HBA 6, HBD 2, PSA 94.6, QED 0.59
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)NCCc4ccccc4)nc3)c2cc1OC
InChIKey: PZWAFATUEHSEFY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 444.49, ALogP 4.8, HBA 6, HBD 2, PSA 94.6, QED 0.41
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)NCC(=O)N4CCCC4)nc3)c2cc1OC
InChIKey: PSJWZNOEQQDVFH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 451.48, ALogP 3.18, HBA 7, HBD 2, PSA 114.91, QED 0.57
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)NCC(=O)N4CCCCC4)nc3)c2cc1OC
InChIKey: RGPBGCXXERGXLD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 465.51, ALogP 3.57, HBA 7, HBD 2, PSA 114.91, QED 0.55
Compound (SMILES): COC(=O)c1ccc(CNC(=O)C2CC=NN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1.Cl
InChIKey: PXVKITJQGTYTEY-SSEZRWRESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells after 60 mins by fluorimetry assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 476.46, ALogP 2.05, HBA 6, HBD 2, PSA 114.09, QED 0.45
Compound (SMILES): Cl.N[C@@H](CC(=O)N1N=CCC1C(=O)Nc1ccccc1)Cc1cc(F)c(F)cc1F
InChIKey: IOTFNJYNCOJCHV-VCJQCBJBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells after 60 mins by fluorimetry assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 404.39, ALogP 2.59, HBA 4, HBD 2, PSA 87.79, QED 0.73
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)C2CC=NN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1.Cl
InChIKey: CZXNNUYTIGQYQV-SMRSSTSJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells after 60 mins by fluorimetry assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 476.46, ALogP 2.77, HBA 6, HBD 2, PSA 114.09, QED 0.45
Compound (SMILES): Cl.N[C@@H](CC(=O)N1N=CCC1C(=O)NCc1ccccn1)Cc1cc(F)c(F)cc1F
InChIKey: LKVNAQICXCTYDU-VCJQCBJBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells after 60 mins by fluorimetry assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 419.41, ALogP 1.66, HBA 5, HBD 2, PSA 100.68, QED 0.67
Compound (SMILES): COC(=O)c1c(N)ncnc1Nc1ccc(OCc2ccccc2)c(Cl)c1
InChIKey: VMWBVIFBGIIXSH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 384.82, ALogP 3.82, HBA 7, HBD 2, PSA 99.36, QED 0.62
Compound (SMILES): Nc1ncnc(Nc2ccc(OCc3ccccc3)c(Cl)c2)c1C(=O)OCCN1CCOCC1
InChIKey: KTEDMAIKTUKLAP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 483.96, ALogP 3.52, HBA 9, HBD 2, PSA 111.83, QED 0.44
Compound (SMILES): Nc1ncnc(Nc2ccc(OCc3ccccc3)c(Cl)c2)c1C(=O)Nc1ccccc1
InChIKey: CYQGGEIFCSVNDW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 445.91, ALogP 5.29, HBA 6, HBD 3, PSA 102.16, QED 0.36
Compound (SMILES): Nc1ncnc(Nc2ccc(OCc3ccccc3)c(Cl)c2)c1C(=O)NCCN1CCCCC1
InChIKey: BQGLDSZPKUBDDR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 481, ALogP 4.25, HBA 7, HBD 3, PSA 105.4, QED 0.42
Compound (SMILES): O=c1cc(N2CCCCC2)oc2c(-c3cc(-c4cccs4)ccn3)cccc12
InChIKey: NBQWDIUBMOIUFC-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 388.49, ALogP 5.57, HBA 5, HBD 0, PSA 46.34, QED 0.46
Compound (SMILES): O=C(Nc1ccc(CCNc2ncnc3ccsc23)cc1)c1cccc(C(F)(F)F)c1
InChIKey: LSCKUUOMMSYITN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by radiometric assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 442.47, ALogP 5.62, HBA 5, HBD 2, PSA 66.91, QED 0.41
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(CCNc2ncnc3ccsc23)cc1
InChIKey: JMCRLXRZTYCGFU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by radiometric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 442.47, ALogP 5.62, HBA 5, HBD 2, PSA 66.91, QED 0.41
Compound (SMILES): CSCCCN[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2C(N)CC(C)C)CC1
InChIKey: ZYMBKUCZHDGLGX-FXDYGKIASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 551.63, ALogP 5.64, HBA 5, HBD 2, PSA 61.6, QED 0.33
Compound (SMILES): CC(C)CC(N)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NCC2CCOC2)CC1
InChIKey: NWGKXGYKMBHTML-ZSPKOWADSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 547.57, ALogP 4.93, HBA 5, HBD 2, PSA 70.83, QED 0.44
Compound (SMILES): CCCCN(CCCC)[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2C(N)CC(C)C)CC1
InChIKey: OPHQDUAJESQKGI-ZGVDRVBQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 575.67, ALogP 7.2, HBA 4, HBD 1, PSA 52.81, QED 0.26
Compound (SMILES): CC(C)CC(N)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N(CC2CC2)CC2CC2)CC1
InChIKey: BJXWSENRSPUNDR-ZGVDRVBQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 571.64, ALogP 6.42, HBA 4, HBD 1, PSA 52.81, QED 0.32
Compound (SMILES): CC(C)CC(N)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N(Cc2ccccn2)Cc2ccccn2)CC1
InChIKey: SYIIDEMHZYNMGV-PWXSHKNQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 645.68, ALogP 6.79, HBA 6, HBD 1, PSA 78.59, QED 0.18
Compound (SMILES): O=C(NC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)c1csc([N+](=O)[O-])c1
InChIKey: BFXZVLKEWGJGLR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 414.31, ALogP 4.36, HBA 5, HBD 1, PSA 75.48, QED 0.58
Compound (SMILES): O=C(COc1cccc(Cl)c1)NC1CCN(Cc2ccc3ccccc3c2)CC1
InChIKey: LTJXJHFAIGYYPR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 408.93, ALogP 4.65, HBA 3, HBD 1, PSA 41.57, QED 0.64
Compound (SMILES): O=C(COc1cccc(Cl)c1)NC1CCN(Cc2ccc3c(c2)OCCO3)CC1
InChIKey: USHMZLIMYCBDFO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 903 nM (pChEMBL 6.039999961853027)
Descriptors: MW 416.91, ALogP 3.27, HBA 5, HBD 1, PSA 60.03, QED 0.78
Compound (SMILES): COc1ccc(C(=O)Nc2nn(C)c3cc(Oc4ccnc5cc(OC)c(OC)cc45)ccc23)cc1
InChIKey: MHZUUZIKUOLVOY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 484.51, ALogP 5.19, HBA 8, HBD 1, PSA 96.73, QED 0.34
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(NC(=O)c5ccc(C(F)(F)F)cc5)nn(C)c4c3)c2cc1OC
InChIKey: FLBOVCXPJRCWAS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 522.48, ALogP 6.2, HBA 7, HBD 1, PSA 87.5, QED 0.29
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(NC(=O)c5ccc(F)c(Cl)c5)nn(C)c4c3)c2cc1OC
InChIKey: GUWVBQMRCXNYMQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 506.92, ALogP 5.98, HBA 7, HBD 1, PSA 87.5, QED 0.3
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(NC(=O)c5cc(Cl)ccn5)nn(C)c4c3)c2cc1OC
InChIKey: PGVQGRXAKLFXDO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 489.92, ALogP 5.23, HBA 8, HBD 1, PSA 100.39, QED 0.35
Compound (SMILES): C[N+](C)([O-])c1ccnc2sc3c(=O)n(C4CCCCCC4)cnc3c12
InChIKey: LUSCBQWWFRINMZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 167.11 nM (pChEMBL 6.78000020980835)
Descriptors: MW 358.47, ALogP 3.97, HBA 6, HBD 0, PSA 70.84, QED 0.39
Compound (SMILES): O=C(O)CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: IVBKIOMQAMHICT-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 434.84, ALogP 4.18, HBA 5, HBD 3, PSA 108.63, QED 0.42
Compound (SMILES): O=C(O)CCn1c2ccc(O)cc2c2c3c(c(-c4c(Cl)cccc4Cl)cc21)C(=O)NC3=O
InChIKey: JMBMSWDEPYGPCH-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 469.28, ALogP 4.83, HBA 5, HBD 3, PSA 108.63, QED 0.37
Compound (SMILES): CS(=O)(=O)NC(=O)CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: DOAXPKHKQSQJOY-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 511.94, ALogP 3.17, HBA 7, HBD 3, PSA 134.57, QED 0.35
Compound (SMILES): O=C(CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O)NS(=O)(=O)c1ccccc1
InChIKey: BLBNYYIZOZIMBG-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 574.01, ALogP 4.6, HBA 7, HBD 3, PSA 134.57, QED 0.25
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc3cc(C(C)(C)C)sc3c(=O)n2Cc2ccccc2)c(S)cc1Cl
InChIKey: ACCBVUFBGZWJHK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 534.13, ALogP 5.86, HBA 7, HBD 2, PSA 81.06, QED 0.31
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc3cc(-c4ccccc4)sc3c(=O)n2Cc2ccccc2)c(S)cc1Cl
InChIKey: KNZURVKYSJPDKQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 554.12, ALogP 6.22, HBA 7, HBD 2, PSA 81.06, QED 0.24
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc3cc(-c4ccc(Cl)cc4)sc3c(=O)n2Cc2ccccc2)c(S)cc1Cl
InChIKey: BBJAPEQDZMBFDH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 588.56, ALogP 6.88, HBA 7, HBD 2, PSA 81.06, QED 0.21
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc3cc(-c4ccsc4)sc3c(=O)n2Cc2ccco2)c(S)cc1Cl
InChIKey: WXSZEBNFEMYEPL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 550.11, ALogP 5.88, HBA 9, HBD 2, PSA 94.2, QED 0.26
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)NCc4ccccc4)nc3)c2cc1OC
InChIKey: FSIOLGLMHVNMFJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 430.46, ALogP 4.76, HBA 6, HBD 2, PSA 94.6, QED 0.44
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)NC(=O)CN4CCCC4)nc3)c2cc1OC
InChIKey: KEGXOZFSDUZGCJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 451.48, ALogP 3.18, HBA 8, HBD 2, PSA 114.91, QED 0.56
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)NC(=O)CN4CCCCC4)nc3)c2cc1OC
InChIKey: FZVITEHDEHGFBR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 465.51, ALogP 3.57, HBA 8, HBD 2, PSA 114.91, QED 0.54
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)NC(=O)c4c(F)cccc4F)nc3)c2cc1OC
InChIKey: YNVDGNMISSEEAV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 480.43, ALogP 4.68, HBA 7, HBD 2, PSA 111.67, QED 0.41