lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)s2)s1)N1CCOCC1
InChIKey: YFCCWAXNQQJRSJ-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of falcipain2
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 464.61, ALogP 1.52, HBA 8, HBD 0, PSA 93.22, QED 0.67
Compound (SMILES): CCOC(=O)c1c2cc(OCC(=O)NCc3ccco3)ccc2n2ccccc12
InChIKey: QRHRTAGOCOHYIC-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of falcipain2
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 392.41, ALogP 3.56, HBA 6, HBD 1, PSA 82.18, QED 0.49
Compound (SMILES): COC(=O)c1ccsc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: SXCQDTVDTJGKTQ-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of falcipain2
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 457.96, ALogP 2.13, HBA 7, HBD 1, PSA 96.02, QED 0.67
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccc(OC)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VPFWEOMLKRXUAC-LDNFRZNASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]R-PIA.
Measurement: Ki = 86.4 nM (pChEMBL 7.059999942779541)
Descriptors: MW 442.43, ALogP -0.16, HBA 10, HBD 4, PSA 160.72, QED 0.41
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MNYDMFMNLHBJHR-SSHHRWTQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]R-PIA.
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 446.85, ALogP 0.49, HBA 9, HBD 4, PSA 151.49, QED 0.44
Compound (SMILES): N=C(CS(=O)(=O)Cc1ccc(F)cc1)NOC(=O)c1cccs1
InChIKey: RUMSLDGPFZBODA-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of falcipain2
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 356.4, ALogP 2.14, HBA 6, HBD 2, PSA 96.32, QED 0.49
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2)n1)NN/C=N\OCc1c(F)cccc1Cl
InChIKey: KOXRXLHBQOFMGP-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of falcipain2
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 403.81, ALogP 1.91, HBA 7, HBD 2, PSA 106.32, QED 0.34
Compound (SMILES): O=C(CS(=O)(=O)c1ccc(Cl)cc1)NCCS(=O)(=O)c1ccccc1
InChIKey: BKTVXKOUQHSNOD-UHFFFAOYSA-N
Target: Cysteine protease (SINGLE PROTEIN), Leishmania donovani
UniProt: Q95WR6
Assay: Inhibition of Leishmania donovani cysteine protease
Measurement: IC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.89, ALogP 1.7, HBA 5, HBD 1, PSA 97.38, QED 0.76
Compound (SMILES): O=C(CCSSCCC(=O)NCc1ccccc1)NCc1ccccc1
InChIKey: WDYNEKRHRSXPNT-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of falcipain2
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 388.56, ALogP 3.78, HBA 4, HBD 2, PSA 58.2, QED 0.45
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NCC2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIKey: FMEDEMQOSFQPTG-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of falcipain2
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 451.57, ALogP 2.08, HBA 5, HBD 2, PSA 112.65, QED 0.7
Compound (SMILES): O=C(O)C(=O)O.O[C@@H](CCN1CCC(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccccc1
InChIKey: LBZCFIOVPDHQQT-JCOPYZAKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from DAT
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 429.6, ALogP 6.02, HBA 3, HBD 1, PSA 32.7, QED 0.43
Compound (SMILES): O=C(CSc1nnc(O)n1Cc1ccco1)c1ccc2c(c1)OCCO2
InChIKey: LLRSZRHGSLZKLH-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of falcipain2
Measurement: IC50 = 52300 nM (pChEMBL 4.28000020980835)
Descriptors: MW 373.39, ALogP 2.37, HBA 9, HBD 1, PSA 99.61, QED 0.52
Compound (SMILES): Cc1csc(Cn2nc(CC(=O)N/N=C/c3ccccc3)c3ccccc3c2=O)n1
InChIKey: KFIJFZHEMIDUOS-FSJBWODESA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of falcipain2
Measurement: IC50 = 54300 nM (pChEMBL 4.260000228881836)
Descriptors: MW 417.49, ALogP 2.9, HBA 7, HBD 1, PSA 89.24, QED 0.39
Compound (SMILES): O=C(CNC(=O)OCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: ZZKOOGWJNMTLMM-QHCPKHFHSA-N
Target: Cysteine protease (SINGLE PROTEIN), Leishmania donovani
UniProt: Q95WR6
Assay: Inhibition of Leishmania donovani cysteine protease
Measurement: IC50 = 31400 nM (pChEMBL 4.5)
Descriptors: MW 446.5, ALogP 3.38, HBA 5, HBD 2, PSA 93.73, QED 0.47
Compound (SMILES): O=C(CSc1nc2ccccc2o1)NCCSCc1ccco1
InChIKey: MBPGRIVYEDPPTM-UHFFFAOYSA-N
Target: Cysteine protease (SINGLE PROTEIN), Leishmania donovani
UniProt: Q95WR6
Assay: Inhibition of Leishmania donovani cysteine protease
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 348.45, ALogP 3.56, HBA 6, HBD 1, PSA 68.27, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(-c2cccc(-c3nc4cc(/C=C5\SC(=S)NC5=O)ccc4[nH]3)n2)cc1
InChIKey: NZXMFZQTEQUMCO-HMAPJEAMSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity as induced proliferation in Ba/F3-hTpoR murine lymphocyte expressing human TPOR
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 470.62, ALogP 6.08, HBA 5, HBD 2, PSA 70.67, QED 0.28
Compound (SMILES): O=C(N[C@@H](COCc1ccccc1)C(=O)ON1C(=O)CCC1=O)OCc1ccccc1
InChIKey: FENPPJIIQWZISH-SFHVURJKSA-N
Target: Cysteine protease (SINGLE PROTEIN), Leishmania donovani
UniProt: Q95WR6
Assay: Inhibition of Leishmania donovani cysteine protease
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 426.43, ALogP 2.11, HBA 7, HBD 1, PSA 111.24, QED 0.61
Compound (SMILES): OC(Cn1ncc2c(NCc3ccccc3)ncnc21)c1ccccc1
InChIKey: CENZGTCQQFNTFO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src in cell free assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 345.41, ALogP 3.17, HBA 6, HBD 2, PSA 75.86, QED 0.56
Compound (SMILES): OC(Cn1ncc2c(NCCc3ccccc3)ncnc21)c1ccccc1
InChIKey: MWGRSUFXCMYXGU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src in cell free assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 359.43, ALogP 3.21, HBA 6, HBD 2, PSA 75.86, QED 0.53
Compound (SMILES): OC(Cn1ncc2c(NCc3ccc(F)cc3)ncnc21)c1ccccc1
InChIKey: SFGAMNQLEHIRJT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 363.4, ALogP 3.31, HBA 6, HBD 2, PSA 75.86, QED 0.55
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RMHGHWPCCLKLAE-PFHKOEEOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]R-PIA.
Measurement: Ki = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 431.41, ALogP -0.5, HBA 10, HBD 5, PSA 176.66, QED 0.34
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)Nc5ccccn5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GMZSVEGPESZJKL-QPXQOZNCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]AB-MECA from rat adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 54.1 nM (pChEMBL 7.269999980926514)
Descriptors: MW 583.59, ALogP 0.42, HBA 12, HBD 6, PSA 222.58, QED 0.17
Compound (SMILES): O=C(O)C(=O)O.O[C@H](CCN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: JNVMCWLQXGNYMA-LNLSOMNWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from DAT
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 465.58, ALogP 6.3, HBA 3, HBD 1, PSA 32.7, QED 0.38
Compound (SMILES): NCCCCC(N)C(=O)NCc1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)CCC4
InChIKey: BYWVXVRUERPOIU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 419.53, ALogP 2.13, HBA 4, HBD 5, PSA 126.03, QED 0.38
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@](Cc2ccccc2)(C(F)(F)F)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: IIJWLNNXJHIKND-CVJKZBOTSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from AlphaV-beta-3 integrin receptor
Measurement: IC50 = 237.1 nM (pChEMBL 6.619999885559082)
Descriptors: MW 642.64, ALogP -1.59, HBA 7, HBD 8, PSA 247.2, QED 0.09
Compound (SMILES): CCN1CC(=O)N=C1NC(=O)Nc1cccc(Cl)c1
InChIKey: VZQGPGKNQGUJMT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibition of glutamate-induced calcium influx in human mGluR5d by FLIPR
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 280.72, ALogP 1.68, HBA 3, HBD 2, PSA 73.8, QED 0.87
Compound (SMILES): CCN1C(NC(=O)Nc2cccc(Cl)c2)=NC(=O)C1C
InChIKey: FAUBEMSRYCHMOU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibition of glutamate-induced calcium influx in human mGluR5d by FLIPR
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 294.74, ALogP 2.07, HBA 3, HBD 2, PSA 73.8, QED 0.88
Compound (SMILES): CCCCN1CC(=O)N=C1NC(=O)Nc1cccc(Cl)c1
InChIKey: NJCSMMJSWMRKTJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibition of glutamate-induced calcium influx in human mGluR5d by FLIPR
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 308.77, ALogP 2.46, HBA 3, HBD 2, PSA 73.8, QED 0.9
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCC)NC1=O
InChIKey: TYFFXNLNRYRUAU-LFSOJSGESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibitory activity against hMC1R transfected in HEK293 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 894.09, ALogP 1.73, HBA 8, HBD 10, PSA 297.88, QED 0.05
Compound (SMILES): C=CCCCCCCCCCO[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1O
InChIKey: YZRNUMHABGDGTN-DNLWUEFJSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of [3H]glucose uptake at mammalian GLUT1 expressed in Xenopus laevis oocytes
Measurement: Ki = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 332.44, ALogP 1.11, HBA 6, HBD 4, PSA 99.38, QED 0.32
Compound (SMILES): Cc1cccc(NC(=O)NC2=NC(=O)C(c3ccccc3)N2C)c1
InChIKey: SQOAMFJWMWCWLP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibition of glutamate-induced calcium influx in human mGluR5d by FLIPR
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 322.37, ALogP 2.69, HBA 3, HBD 2, PSA 73.8, QED 0.89
Compound (SMILES): N#Cc1cnc(Nc2ccncn2)s1
InChIKey: SMNGUXOKYVUIRA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 203.23, ALogP 1.55, HBA 6, HBD 1, PSA 74.49, QED 0.8
Compound (SMILES): N#Cc1cnc(Nc2cc(N3CCCC(N)CC3)ncn2)s1
InChIKey: BYTKHJNOVNKMAZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 315.41, ALogP 1.87, HBA 8, HBD 2, PSA 103.75, QED 0.89
Compound (SMILES): N#Cc1cnc(Nc2ccnc(N)n2)s1
InChIKey: UDEOWBLYNNRBDI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 557 nM (pChEMBL 6.25)
Descriptors: MW 218.25, ALogP 1.13, HBA 7, HBD 2, PSA 100.51, QED 0.78
Compound (SMILES): N#Cc1cnc(Nc2cc(N)ncn2)s1
InChIKey: GPLUDMKPTRXKRC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 218.25, ALogP 1.13, HBA 7, HBD 2, PSA 100.51, QED 0.78
Compound (SMILES): CC(=O)N1CCN(c2nccc(Nc3ncc(C#N)s3)n2)CC1
InChIKey: KXGDFWCVWBJGLV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 329.39, ALogP 1.22, HBA 8, HBD 1, PSA 98.04, QED 0.9
Compound (SMILES): CC(=O)N1CCN(c2cc(Nc3ncc(C#N)s3)ncn2)CC1
InChIKey: YXOCOTDGBVGRJE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 329.39, ALogP 1.22, HBA 8, HBD 1, PSA 98.04, QED 0.9
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(CN2C(=O)OCC23CCC3)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: KPAXZSMXFNRRAR-ROJLCIKYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-alpha-MSH from human MC1BR expressed in CHO cells
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 647.26, ALogP 5.65, HBA 5, HBD 2, PSA 90.98, QED 0.39
Compound (SMILES): N#Cc1cnc(Nc2cc(N3CCNCC3)ncn2)s1
InChIKey: LTSAIVCADIPFKF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 287.35, ALogP 0.96, HBA 8, HBD 2, PSA 89.76, QED 0.87
Compound (SMILES): CN1CCN(c2cc(Nc3ncc(C#N)s3)ncn2)CC1
InChIKey: UYEYNHCPISOKRO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 301.38, ALogP 1.3, HBA 8, HBD 1, PSA 80.97, QED 0.91
Compound (SMILES): N#Cc1cnc(Nc2cc(N3CCC(N)CC3)ncn2)s1
InChIKey: SRVPEOQKKLYQNV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 301.38, ALogP 1.48, HBA 8, HBD 2, PSA 103.75, QED 0.88
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(O)c(O)c3)c(O)nc12
InChIKey: SYGXMTOEPUHDQA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of [35S]GTP-gamma-S binding to human CB2 receptor expressed in CHO cells
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 440.5, ALogP 3.9, HBA 7, HBD 4, PSA 121.14, QED 0.28
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCc3ccc(O)c(O)c3)c(O)nc12
InChIKey: SKGUFJXEPKMCBZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of [35S]GTP-gamma-S binding to human CB2 receptor expressed in CHO cells
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 426.47, ALogP 3.86, HBA 7, HBD 4, PSA 121.14, QED 0.3
Compound (SMILES): O=C(O)CCCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O
InChIKey: NQOZIQMUUGZUIG-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 304.26, ALogP 0.33, HBA 5, HBD 3, PSA 129.64, QED 0.53
Compound (SMILES): O=C1NC(=O)c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2C1=O
InChIKey: RFENAPIXTTTXOV-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 339.26, ALogP 1.3, HBA 6, HBD 2, PSA 135.48, QED 0.37
Compound (SMILES): O=C1NC(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2C1=O
InChIKey: SSHRNTBNDSKDBH-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 339.26, ALogP 1.3, HBA 6, HBD 2, PSA 135.48, QED 0.37
Compound (SMILES): Oc1cc(-c2cccc(Br)c2)nc2ccc3[nH]ccc3c12
InChIKey: CLAABRHZHDSRBX-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of full length recombinant human GST-tagged CSNK1D expressed in baculovirus expression system using casein as substrate incubated for 10 mins in presence of ATP by KinaseGlo luminescence assay
Measurement: IC50 = 12950 nM (pChEMBL 4.889999866485596)
Descriptors: MW 339.19, ALogP 4.85, HBA 2, HBD 2, PSA 48.91, QED 0.52
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@](Cc2ccccc2)(C(F)(F)F)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: UVOUWFPJSKSTMI-YNJMIAMQSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from AlphaV-beta-3 integrin receptor
Measurement: IC50 = 1017.8 nM (pChEMBL 5.989999771118164)
Descriptors: MW 690.68, ALogP -0.79, HBA 7, HBD 9, PSA 244.7, QED 0.09
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@](CC(=O)O)(C(F)(F)F)NCCNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: DOBAGVTXMCAPCK-YXMHAFABSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from AlphaV-beta-3 integrin receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 628.65, ALogP -1.11, HBA 7, HBD 8, PSA 230.13, QED 0.09
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: ZIKRFHYQHLHVCP-HSPZZYPGSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibitory activity against hMC1R transfected in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 859.99, ALogP -0.75, HBA 9, HBD 11, PSA 335.18, QED 0.05
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](CC(=O)O)NC1=O
InChIKey: VKDMHINLWUJYEZ-XBWXEZBPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibitory activity against hMC1R transfected in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 896.02, ALogP 0.01, HBA 9, HBD 11, PSA 335.18, QED 0.05
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(OC)cc4)nc(C#CC(O)c4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: YACKIGOZMDPOIL-CMOPHAJESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]R-PIA.
Measurement: Ki = 75.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 587.59, ALogP 1.32, HBA 11, HBD 6, PSA 192.98, QED 0.17
Compound (SMILES): CCCNC(=O)CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O
InChIKey: ZHRVSZKDLXIFPF-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 331.33, ALogP 0.38, HBA 5, HBD 3, PSA 121.44, QED 0.51
Compound (SMILES): C=CCNC(=O)CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O
InChIKey: JNECYTIVOBXLPC-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 329.31, ALogP 0.16, HBA 5, HBD 3, PSA 121.44, QED 0.39
Compound (SMILES): COC(=O)c1cc(C(=O)Nc2ccc3c(c2)C(=O)C(=O)NC3=O)cc([N+](=O)[O-])c1
InChIKey: DWZRFNSBEJCUGQ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 397.3, ALogP 1.09, HBA 8, HBD 2, PSA 161.78, QED 0.25
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@](CC(=O)O)(C(F)(F)F)NCCNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: DOBAGVTXMCAPCK-TZHNIEJDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from AlphaV-beta-3 integrin receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 628.65, ALogP -1.11, HBA 7, HBD 8, PSA 230.13, QED 0.09
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: AKNCBPIMUGVGES-IPLXUGDNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibitory activity against hMC1R transfected in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 827.99, ALogP -0.11, HBA 8, HBD 9, PSA 289.09, QED 0.07
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: AYKQERUAGGPJLP-WYLITWLFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibitory activity against hMC1R transfected in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 918.07, ALogP 0.5, HBA 9, HBD 11, PSA 326.56, QED 0.04
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: PAILFUNFWZLMMN-BWBQVKFQSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibitory activity against hMC1R transfected in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 910.05, ALogP 0.4, HBA 9, HBD 11, PSA 335.18, QED 0.04
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](Cc1cn(C(C)=O)c2ccccc12)C(=O)O)N(C(=O)Nc1ccccc1Cl)C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)N(C)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: ZICGXQSIIFWORG-XXDIXCCXSA-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 = 1.122 nM (pChEMBL 8.949999809265137)
Descriptors: MW 1243.77
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]2O)[C@H]1OP(=O)(O)O
InChIKey: RENVITLQVBEFDT-MZQFDOALSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Agonist activity at rat IP3R1 expressed in chicken DT40 cells assessed as induction of Ca2+ release
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 669.32, ALogP -3.8, HBA 17, HBD 10, PSA 358.28, QED 0.1
Compound (SMILES): Cc1ccc([S+]([O-])c2ccccc2CN(C)C)c(N)c1
InChIKey: BXVHYBOSHLZFER-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from SERT
Measurement: Ki = 4.15 nM (pChEMBL 8.380000114440918)
Descriptors: MW 288.42, ALogP 2.81, HBA 3, HBD 1, PSA 52.32, QED 0.7
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC1=O
InChIKey: RNMRQCPIALKVBK-HSPZZYPGSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibitory activity against hMC1R transfected in HEK293 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 859, ALogP -1.35, HBA 9, HBD 11, PSA 340.97, QED 0.05
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: QQCJWXXVYXUARZ-ZPRVLUMXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibitory activity against hMC1R transfected in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 878.05, ALogP 1.04, HBA 8, HBD 9, PSA 289.09, QED 0.06
Compound (SMILES): O=C(CCC(=O)N1CCCCC1)Nc1ccc2c(c1)C(=O)C(=O)NC2=O
InChIKey: OZAFISSWLZQMIS-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 357.37, ALogP 0.87, HBA 5, HBD 2, PSA 112.65, QED 0.61
Compound (SMILES): O=C(CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O)NCc1ccccc1
InChIKey: LCWYDLIAHDDLDJ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 379.37, ALogP 1.17, HBA 5, HBD 3, PSA 121.44, QED 0.51
Compound (SMILES): Cn1ccc2cc(-c3cc4c(cc3F)c(=O)c3c(=O)[nH]sc3n4C3CC3)ccc21
InChIKey: TZFRJVUHUNQRGD-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibitory activity against Staphylococcus aureus ATCC 29213 wild type Topo 4
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 405.45, ALogP 4.54, HBA 5, HBD 1, PSA 59.79, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)c2ccccc2CN(C)C)c(N)c1
InChIKey: GRHZPOKPBBOJOD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibitory activity against SERT
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 304.42, ALogP 2.47, HBA 4, HBD 1, PSA 63.4, QED 0.88
Compound (SMILES): Nc1c(C(=O)c2cccc(C#CCN3CCCCC3)c2)cnn1-c1ccc(F)cc1
InChIKey: IKBMSEBMUSHLHW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of [33P] ATP from human recombinant active p38alpha
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 402.47, ALogP 3.66, HBA 5, HBD 1, PSA 64.15, QED 0.53
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)N(C)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@@H](Cc1cn(C(C)=O)c2ccccc12)C(=O)O
InChIKey: DZRXMQMULMXHKQ-GDYSDZBQSA-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 = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 1090.2
Compound (SMILES): CN1CCN(c2cccc(C(=O)c3cnn(-c4ccc(F)cc4)c3N)c2)CC1
InChIKey: SBVLOVCZMGZLBI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of [33P] ATP from human recombinant active p38alpha
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 379.44, ALogP 2.58, HBA 6, HBD 1, PSA 67.39, QED 0.71
Compound (SMILES): Nc1c(C(=O)c2cccc(CCC3(O)CCCC3)c2)cnn1-c1ccc(F)cc1
InChIKey: BSNOOUBZAZNTTC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of [33P] ATP from human recombinant active p38alpha
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 393.46, ALogP 4.06, HBA 5, HBD 2, PSA 81.14, QED 0.62
Compound (SMILES): O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3cncc4ccccc34)cc1n2C1CC1
InChIKey: OMXVFQQUHGDGGN-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibitory activity against Staphylococcus aureus ATCC 29213 wild type Topo 4
Measurement: IC50 > 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 403.44, ALogP 4.59, HBA 5, HBD 1, PSA 67.75, QED 0.47
Compound (SMILES): Nc1c(C(=O)c2cccc(CCO)c2)cnn1-c1ccc(F)cc1
InChIKey: YNQCAQKAWQPMQN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of [33P] ATP from human recombinant active p38alpha
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 325.34, ALogP 2.36, HBA 5, HBD 2, PSA 81.14, QED 0.71
Compound (SMILES): Nc1c(C(=O)c2cccc(CCS(N)(=O)=O)c2)cnn1-c1ccc(F)cc1
InChIKey: PUBQBMIAESKDQT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of [33P] ATP from human recombinant active p38alpha
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 388.42, ALogP 1.66, HBA 6, HBD 2, PSA 121.07, QED 0.62
Compound (SMILES): O=C(CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O)Nc1ccccc1
InChIKey: IXISFQRCWARIAK-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 365.35, ALogP 1.5, HBA 5, HBD 3, PSA 121.44, QED 0.55
Compound (SMILES): O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3cccc4ncccc34)cc1n2C1CC1
InChIKey: NEFCURATNRXWIJ-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibitory activity against Staphylococcus aureus ATCC 29213 wild type Topo 4
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 403.44, ALogP 4.59, HBA 5, HBD 1, PSA 67.75, QED 0.47
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(C(C)=O)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MDGCYCQCRVUEGF-KSVNGYGVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]R-PIA.
Measurement: Ki = 72.7 nM (pChEMBL 7.139999866485596)
Descriptors: MW 469.46, ALogP 0.43, HBA 10, HBD 5, PSA 180.59, QED 0.32
Compound (SMILES): CS(=O)(=O)CCc1cccc(C(=O)c2cnn(-c3ccc(F)cc3)c2N)c1
InChIKey: FAOCNBXKNCERRY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of [33P] ATP from human recombinant active p38alpha
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 387.44, ALogP 2.41, HBA 6, HBD 1, PSA 95.05, QED 0.66
Compound (SMILES): Nc1c(C(=O)c2ccccc2)cnn1-c1cccc(F)c1
InChIKey: GGGHLTUJORAMEK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-induced TNFalpha production in THP1 cells
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 281.29, ALogP 2.82, HBA 4, HBD 1, PSA 60.91, QED 0.75
Compound (SMILES): Nc1c(C(=O)c2cccc(C#CCN3CCOCC3)c2)cnn1-c1ccc(F)cc1
InChIKey: ZLWMWZFWHRGJNK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of [33P] ATP from human recombinant active p38alpha
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 404.45, ALogP 2.51, HBA 6, HBD 1, PSA 73.38, QED 0.53
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QBLSLPHSICILCF-SSHHRWTQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]R-PIA.
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 412.41, ALogP -0.17, HBA 9, HBD 4, PSA 151.49, QED 0.45
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: PNPZPGXLWMXQMG-QCUYGVNKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]R-PIA.
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 441.45, ALogP -0.1, HBA 9, HBD 5, PSA 163.52, QED 0.35
Compound (SMILES): Cc1cc2nc(C(=O)O)ccc2c(C)c1Oc1ccc(O)c(C(C)C)c1
InChIKey: QFHPGLKTTMRBBJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of human TR-alpha-1 by radioligand binding assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 351.4, ALogP 5.17, HBA 4, HBD 2, PSA 79.65, QED 0.68
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N(C(=O)Nc4ccc([N+](=O)[O-])cc4)C(=O)Nc4ccc([N+](=O)[O-])cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JMUWJCGJJPZQEP-CMCWBKRRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]R-PIA.
Measurement: Ki = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 636.54, ALogP 1.67, HBA 14, HBD 5, PSA 270.11, QED 0.14
Compound (SMILES): CC(C)(O)CCc1cccc(C(=O)c2cnn(-c3ccc(F)cc3)c2N)c1
InChIKey: VYZNEDVUQBPGQA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of [33P] ATP from human recombinant active p38alpha
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 367.42, ALogP 3.53, HBA 5, HBD 2, PSA 81.14, QED 0.65
Compound (SMILES): Nc1c(C(=O)c2cccc(C(O)CO)c2)cnn1-c1ccc(F)cc1
InChIKey: NETMPCVQLSKQCS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of [33P] ATP from human recombinant active p38alpha
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 341.34, ALogP 1.85, HBA 6, HBD 3, PSA 101.37, QED 0.61
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(S(N)(=O)=O)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YDKMYXRWFMGMSJ-MOROJQBDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]R-PIA.
Measurement: Ki = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 506.5, ALogP -1.13, HBA 11, HBD 6, PSA 223.68, QED 0.24
Compound (SMILES): O=C1CCC[C@@H]2[C@H]3CCC[N+]4([O-])CCC[C@@H](CN12)[C@@H]34
InChIKey: XVPBINOPNYFXID-LHDUFFHYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of PKM2 (unknown origin) Ala366, Hie78, Asn75, Lys207, Gly363 residues
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 264.37, ALogP 1.88, HBA 2, HBD 0, PSA 43.37, QED 0.5
Compound (SMILES): O=C(O)C(=O)O.O[C@@H](Cc1ccccc1)CN1CCC(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: XPPDUQXXSFOWGY-JCOPYZAKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from DAT
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 429.6, ALogP 5.5, HBA 3, HBD 1, PSA 32.7, QED 0.46
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](CO)[C@@H](C[C@H]3O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]3O)[C@H]2OP(=O)(O)O)c(=O)[nH]1
InChIKey: VLNATXKWLCLMJR-FENVYNBFSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Agonistic potency at rat IP3 type 1 receptor expressed in chicken DT40 cells
Measurement: EC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 644.31, ALogP -4.01, HBA 14, HBD 10, PSA 334.29, QED 0.1
Compound (SMILES): O=P(O)(O)OC[C@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O
InChIKey: OTRMZOXLRJYKRS-XUUWZHRGSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Agonistic potency at rat IP3 type 1 receptor expressed in chicken DT40 cells
Measurement: EC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 434.12, ALogP -2.83, HBA 9, HBD 8, PSA 249.97, QED 0.18
Compound (SMILES): Cc1ccc(Oc2ccccc2CN(C)C)c(N)c1
InChIKey: DSAPXKWYVMTXKI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from SERT
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 256.35, ALogP 3.43, HBA 3, HBD 1, PSA 38.49, QED 0.85
Compound (SMILES): Cc1ccc(Nc2ccccc2CN(C)C)c(N)c1
InChIKey: HWLVSITUDAPLNE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from SERT
Measurement: Ki = 10.28 nM (pChEMBL 7.989999771118164)
Descriptors: MW 255.37, ALogP 3.38, HBA 3, HBD 2, PSA 41.29, QED 0.82
Compound (SMILES): Cc1ccc(N(C)c2ccccc2CN(C)C)c(N)c1
InChIKey: YGVNVXMPAVCLBG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibitory activity against SERT
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 269.39, ALogP 3.41, HBA 3, HBD 1, PSA 32.5, QED 0.86
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)Nc5cc(C)on5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XRXUXEPVFQZOHN-RQXXJAGISA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]AB-MECA from rat adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 587.58, ALogP 0.32, HBA 13, HBD 6, PSA 235.72, QED 0.16
Compound (SMILES): O=C(O)C(=O)O.O[C@H](Cc1ccccc1)CN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: LMAWVKHKZVLUQO-LNLSOMNWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from DAT
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 465.58, ALogP 5.78, HBA 3, HBD 1, PSA 32.7, QED 0.41
Compound (SMILES): Nc1c(C(=O)c2ccc(C#CCN3CCOCC3)cc2)cnn1-c1ccc(F)cc1
InChIKey: YKQSZSWWKSGNGQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of [33P] ATP from human recombinant active p38alpha
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 404.45, ALogP 2.51, HBA 6, HBD 1, PSA 73.38, QED 0.53
Compound (SMILES): O=C(O)C(=O)O.O[C@H](Cc1ccccc1)CN1CCC(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: XPPDUQXXSFOWGY-LNLSOMNWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from DAT
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 429.6, ALogP 5.5, HBA 3, HBD 1, PSA 32.7, QED 0.46
Compound (SMILES): CC(C)CC(C/C=C1/CC(CO)(COC(=O)c2ccccc2)OC1=O)CC(C)C
InChIKey: BKNVHJDEURXREP-NHDPSOOVSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]PDBu from recombinant PKC alpha in presence of phosphatidylserine
Measurement: Ki = 6.66 nM (pChEMBL 8.180000305175781)
Descriptors: MW 402.53, ALogP 4.55, HBA 5, HBD 1, PSA 72.83, QED 0.46
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCC(=O)O)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CCCCNC(=O)[C@H](CC(N)=O)NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc2ccc(O)c(C(=O)O)c2)NC1=O
InChIKey: CYNBQCRABFNGLD-IIZANFQQSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of recombinant GRB2-SH2 domain
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 962.09, ALogP -1.43, HBA 13, HBD 12, PSA 384.71, QED 0.11
Compound (SMILES): O=C(O)C(=O)O.O[C@@H](Cc1ccccc1)CN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: LMAWVKHKZVLUQO-JCOPYZAKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from DAT
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 465.58, ALogP 5.78, HBA 3, HBD 1, PSA 32.7, QED 0.41
Compound (SMILES): CC(C)CC(C/C=C1/CC(CO)(COC(=O)CC(CC(C)C)CC(C)C)OC1=O)CC(C)C
InChIKey: YNSHOHKDVJINOC-MRUKODCESA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]PDBu from recombinant PKC alpha in presence of phosphatidylserine
Measurement: Ki = 6.88 nM (pChEMBL 8.15999984741211)
Descriptors: MW 466.7, ALogP 6.33, HBA 5, HBD 1, PSA 72.83, QED 0.23
Compound (SMILES): O=C(O)c1cnc2ccc(Cc3ccccc3)cc2c1O
InChIKey: VKNMKLOFAQHPSM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 279.3, ALogP 3.23, HBA 3, HBD 2, PSA 70.42, QED 0.77
Compound (SMILES): CC(C)CC(C/C=C1\CC(CO)(COC(=O)c2ccccc2)OC1=O)CC(C)C
InChIKey: BKNVHJDEURXREP-SRZZPIQSSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]PDBu from recombinant PKC alpha in presence of phosphatidylserine
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 402.53, ALogP 4.55, HBA 5, HBD 1, PSA 72.83, QED 0.46
Compound (SMILES): CC(C)CC(C/C=C1/CC(/C=C/C(=O)OC(C)(C)C)(CO)OC1=O)CC(C)C
InChIKey: AKVCUOZKJVRCQK-PQONSAHMSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]PDBu from recombinant PKC alpha in presence of phosphatidylserine
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 394.55, ALogP 4.59, HBA 5, HBD 1, PSA 72.83, QED 0.46
Compound (SMILES): CC(C)CC(C/C=C1\CC(/C=C/C(=O)OC(C)(C)C)(CO)OC1=O)CC(C)C
InChIKey: AKVCUOZKJVRCQK-TZCKLSGESA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]PDBu from recombinant PKC alpha in presence of phosphatidylserine
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 394.55, ALogP 4.59, HBA 5, HBD 1, PSA 72.83, QED 0.46
Compound (SMILES): c1ccc(Nc2nc(NCCN3CCOCC3)nc(Nc3ccccc3)n2)cc1
InChIKey: ZHTRWWCLHQXSRF-UHFFFAOYSA-N
Target: Replicative DNA helicase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9HUN3
Assay: Inhibition of Pseudomonas aeruginosa DnaB helicase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.48, ALogP 3.1, HBA 8, HBD 3, PSA 87.23, QED 0.54
Compound (SMILES): CCN(c1ccc(C)cc1N)c1ccccc1CN(C)C
InChIKey: UWLGSNCXKLOAAD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibitory activity against SERT
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 283.42, ALogP 3.8, HBA 3, HBD 1, PSA 32.5, QED 0.85
Compound (SMILES): Cc1ccc(N(Cc2ccccc2)c2ccccc2CN(C)C)c(N)c1
InChIKey: MFCNYVIQGJNQQJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibitory activity against SERT
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 345.49, ALogP 4.98, HBA 3, HBD 1, PSA 32.5, QED 0.64
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCCN=C(N)N)NC1=O
InChIKey: OVCXMKITXFVUSL-AIQTWYNVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibitory activity against hMC1R transfected in HEK293 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 887.06, ALogP -1.56, HBA 9, HBD 12, PSA 362.28, QED 0.04
Compound (SMILES): Nc1c(C(=O)c2ccccc2)cnn1-c1ccc(F)cc1
InChIKey: DVLXTGOCPDWTOP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-induced TNFalpha production in THP1 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 281.29, ALogP 2.82, HBA 4, HBD 1, PSA 60.91, QED 0.75
Compound (SMILES): CC(=O)c1ccc(Nc2nc(Nc3ccc(Br)cc3)nc(Nc3ccc(Br)cc3)n2)cc1
InChIKey: MAVHNXMRNOODOU-UHFFFAOYSA-N
Target: Replicative DNA helicase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9HUN3
Assay: Inhibition of Pseudomonas aeruginosa DnaB helicase
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 554.25, ALogP 6.83, HBA 7, HBD 3, PSA 91.83, QED 0.22
Compound (SMILES): O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3ccccc3)cc1n2C1CC1
InChIKey: IGLVERVMCZAZHD-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibitory activity against Staphylococcus aureus ATCC 29213 wild type Topo 4
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 352.39, ALogP 4.05, HBA 4, HBD 1, PSA 54.86, QED 0.59
Compound (SMILES): O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3ccncc3)cc1n2C1CC1
InChIKey: VFZIZBNICZCVCT-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibitory activity against Staphylococcus aureus ATCC 29213 wild type Topo 4
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 353.38, ALogP 3.44, HBA 5, HBD 1, PSA 67.75, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1C(=O)CN(S(=O)(=O)c2ccccn2)CC[C@H]1C
InChIKey: LMZYZVWKTJFLSL-KNOQFWTLSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 540.64, ALogP 2.76, HBA 7, HBD 2, PSA 138.68, QED 0.45
Compound (SMILES): O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3cccnc3)cc1n2C1CC1
InChIKey: XFFNZYGEEVRMSC-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibitory activity against Staphylococcus aureus ATCC 29213 wild type Topo 4
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 353.38, ALogP 3.44, HBA 5, HBD 1, PSA 67.75, QED 0.6
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc([N+](=O)[O-])cc3)c(O)nc12
InChIKey: RXCJXZRYWBZIJH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of [35S]GTP-gamma-S binding to human CB2 receptor expressed in CHO cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 453.5, ALogP 4.4, HBA 7, HBD 2, PSA 123.82, QED 0.25
Compound (SMILES): O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3cncnc3)cc1n2C1CC1
InChIKey: CBTDHPVEGFXSEZ-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibitory activity against Staphylococcus aureus ATCC 29213 wild type Topo 4
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 354.37, ALogP 2.84, HBA 6, HBD 1, PSA 80.64, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: MCKCVIDASJTQSU-JBACZVJFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 540.64, ALogP 2.76, HBA 7, HBD 2, PSA 138.68, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: JNCGPUJPMPRVLW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 14250 nM (pChEMBL 4.849999904632568)
Descriptors: MW 332.43, ALogP 2.88, HBA 3, HBD 2, PSA 89.26, QED 0.91
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: MLMBOLOCASDIAK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 13270 nM (pChEMBL 4.880000114440918)
Descriptors: MW 346.45, ALogP 2.56, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: ZPGYWZHPIGXUNA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 12450 nM (pChEMBL 4.909999847412109)
Descriptors: MW 360.48, ALogP 2.6, HBA 3, HBD 2, PSA 89.26, QED 0.86
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(Cl)cc3)c(=O)[nH]c12
InChIKey: KCSUDWWHMBOALW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of [35S]GTP-gamma-S binding to human CB2 receptor expressed in CHO cells
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 442.94, ALogP 4.73, HBA 4, HBD 2, PSA 80.42, QED 0.44