lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CO/N=C(\C)c1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)-c1cn(C)nc1CC4
InChIKey: BIGLUOGTKFYENL-LUOAPIJWSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 399.45, ALogP 3.43, HBA 5, HBD 2, PSA 84.3, QED 0.4
Compound (SMILES): CCO/N=C(\C)c1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)-c1cn(C)nc1CC4
InChIKey: MQCFWAKOIXTUQK-KVSWJAHQSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 413.48, ALogP 3.82, HBA 5, HBD 2, PSA 84.3, QED 0.4
Compound (SMILES): CO/N=C(/c1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)-c1cn(C)nc1CC4)C(C)C
InChIKey: OKFRLDRBRRTBBF-BYNJWEBRSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 427.51, ALogP 4.07, HBA 5, HBD 2, PSA 84.3, QED 0.38
Compound (SMILES): CCO/N=C(/c1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)-c1cn(C)nc1CC4)C(C)C
InChIKey: YJQJSZIDTDMDQM-BGABXYSRSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 441.54, ALogP 4.46, HBA 5, HBD 2, PSA 84.3, QED 0.36
Compound (SMILES): C/C(=N\O)c1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)-c1cn(C)nc1CC4
InChIKey: CPZZPVRAQQJBTN-NSKAYECMSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 385.43, ALogP 3.26, HBA 5, HBD 3, PSA 95.3, QED 0.27
Compound (SMILES): C/C(=N\OC(C)C)c1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)-c1cn(C)nc1CC4
InChIKey: ZZOUIAPNOGIDSZ-VFLNYLIXSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 427.51, ALogP 4.21, HBA 5, HBD 2, PSA 84.3, QED 0.38
Compound (SMILES): C/C(=N\OCC(C)C)c1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)-c1cn(C)nc1CC4
InChIKey: TWTGVJCQGBDNIT-AMVVHIIESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 441.54, ALogP 4.46, HBA 5, HBD 2, PSA 84.3, QED 0.36
Compound (SMILES): C/C(=N\OC(C)(C)C)c1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)-c1cn(C)nc1CC4
InChIKey: KRCUBKFBOPSUJT-VVEOGCPPSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 by HTRF assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 441.54, ALogP 4.6, HBA 5, HBD 2, PSA 84.3, QED 0.35
Compound (SMILES): CO/N=C(\C)c1ccc2c(c1)c1c3c(c4c(c1n2C)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: DYRNPEMIQMWCED-KKMKTNMSSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 413.48, ALogP 3.44, HBA 6, HBD 1, PSA 73.44, QED 0.4
Compound (SMILES): CCn1c2ccc(/C(C)=N/OC)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: LGZZNXVTSARFGV-XODNFHPESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 427.51, ALogP 3.93, HBA 6, HBD 1, PSA 73.44, QED 0.4
Compound (SMILES): CCCn1c2ccc(/C(C)=N/OC)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: WUAFHKQNKVWJFU-IPPBACCNSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 441.54, ALogP 4.32, HBA 6, HBD 1, PSA 73.44, QED 0.38
Compound (SMILES): CO/N=C(\C)c1ccc2c(c1)c1c3c(c4c(c1n2C(C)C)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: IIHSBRSDVGUWER-IPPBACCNSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 441.54, ALogP 4.49, HBA 6, HBD 1, PSA 73.44, QED 0.38
Compound (SMILES): CO/N=C(\C)c1ccc2c(c1)c1c3c(c4c(c1n2CC(C)C)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: UGGGUUOMJJSLOR-FJEPWZHXSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 455.56, ALogP 4.56, HBA 6, HBD 1, PSA 73.44, QED 0.36
Compound (SMILES): CCCCn1c2ccc(/C(C)=N/OC)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: GYGDJIJJUWOMRC-FJEPWZHXSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 455.56, ALogP 4.71, HBA 6, HBD 1, PSA 73.44, QED 0.35
Compound (SMILES): CCO/N=C(\C)c1ccc2c(c1)c1c3c(c4c(c1n2CC(C)C)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: RQJXNGZLPCZKFS-WCMJOSRZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 469.59, ALogP 4.95, HBA 6, HBD 1, PSA 73.44, QED 0.33
Compound (SMILES): C/C(=N\OC(C)C)c1ccc2c(c1)c1c3c(c4c(c1n2CC(C)C)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: BZALTIILUKKHEU-VTNSRFBWSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 by HTRF assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 483.62, ALogP 5.34, HBA 6, HBD 1, PSA 73.44, QED 0.31
Compound (SMILES): C/C(=N\OCC(C)C)c1ccc2c(c1)c1c3c(c4c(c1n2CC(C)C)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: XDTHMZDYYMXLKO-DPNNOFEESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 by HTRF assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 497.64, ALogP 5.59, HBA 6, HBD 1, PSA 73.44, QED 0.28
Compound (SMILES): CCO/N=C(\C)c1ccc2c(c1)c1c3c(c4c(c1n2C(C)C)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: QGMACHJORMNYMR-FJEPWZHXSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 455.56, ALogP 4.88, HBA 6, HBD 1, PSA 73.44, QED 0.35
Compound (SMILES): C/C(=N\OC(C)C)c1ccc2c(c1)c1c3c(c4c(c1n2C(C)C)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: WZPJVJBPNASYEY-WCMJOSRZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 469.59, ALogP 5.27, HBA 6, HBD 1, PSA 73.44, QED 0.33
Compound (SMILES): C/C(=N\OCC(C)C)c1ccc2c(c1)c1c3c(c4c(c1n2C(C)C)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: WBNNWMOEDXYOBE-VTNSRFBWSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 by HTRF assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 483.62, ALogP 5.51, HBA 6, HBD 1, PSA 73.44, QED 0.3
Compound (SMILES): CCn1c2ccc(/C(C)=N/OCC(C)C)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: RWSJUXSATAVQQG-WCMJOSRZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 by HTRF assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 469.59, ALogP 4.95, HBA 6, HBD 1, PSA 73.44, QED 0.33
Compound (SMILES): Cn1cc2c(n1)CCc1c-2c2c(c3c1[nH]c1ccccc13)CNC2=O
InChIKey: GOPWMXCRSJOJRB-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2
Measurement: IC50 = 1357 nM (pChEMBL 5.869999885559082)
Descriptors: MW 328.38, ALogP 3.06, HBA 3, HBD 2, PSA 62.71, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: JDVIBJLNEIKOTF-VDXNIVNJSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [3H]NT from human NTS2 receptor expressed in HEK293 cells
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 760.98, ALogP 0.63, HBA 10, HBD 9, PSA 272.3, QED 0.07
Compound (SMILES): C#CCN1CCC(CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)(C(=O)NO)CC1
InChIKey: PRJCFROAJDAXAD-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 < 1.5 nM (pChEMBL 8.824000358581543)
Descriptors: MW 428.51, ALogP 2.47, HBA 6, HBD 2, PSA 95.94, QED 0.4
Compound (SMILES): Cc1ccc(Oc2ccc(Nc3ncnc4cccc(O[C@H](C)C(=O)N(C)C)c34)cc2C)cn1
InChIKey: XNXUDGXKTVZKLB-GOSISDBHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ebrB2 expressed in human MCF7 cells by autophosphorylation assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 457.53, ALogP 5.03, HBA 7, HBD 1, PSA 89.47, QED 0.42
Compound (SMILES): C[C@@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4ccccn4)c3)c12)C(=O)N(C)C
InChIKey: XGGPNQWFYUZWNO-QGZVFWFLSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 467.53, ALogP 4.02, HBA 8, HBD 1, PSA 98.06, QED 0.39
Compound (SMILES): C[C@@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4nccs4)c3)c12)C(=O)N1CCOCC1
InChIKey: RZPOCZHUFDCVQZ-QGZVFWFLSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 515.6, ALogP 3.85, HBA 10, HBD 1, PSA 107.29, QED 0.35
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1cnc(NC2CC2)s1
InChIKey: OCTFEANBRUHNTO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 307.81, ALogP 3.93, HBA 4, HBD 2, PSA 54.02, QED 0.9
Compound (SMILES): O=C(Cc1ccccc1)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12
InChIKey: DULLSEQKLNMVJV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 370.43, ALogP 2.28, HBA 4, HBD 2, PSA 95.16, QED 0.74
Compound (SMILES): O=C(Cc1cccc(F)c1)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12
InChIKey: SYQYDDZJODBESY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 388.42, ALogP 2.42, HBA 4, HBD 2, PSA 95.16, QED 0.72
Compound (SMILES): O=C(Cc1ccc(F)cc1)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12
InChIKey: JXSGQHRSUUOSAF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 388.42, ALogP 2.42, HBA 4, HBD 2, PSA 95.16, QED 0.72
Compound (SMILES): O=C(Cc1ccccc1Cl)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12
InChIKey: SNTQCQYHQRHGKY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 404.88, ALogP 2.94, HBA 4, HBD 2, PSA 95.16, QED 0.7
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1cnc(NC2CCC2)s1
InChIKey: WQDSHOZNYXLPFO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 321.83, ALogP 4.32, HBA 4, HBD 2, PSA 54.02, QED 0.88
Compound (SMILES): O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12
InChIKey: UYSFMAROJRGQCA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 404.88, ALogP 2.94, HBA 4, HBD 2, PSA 95.16, QED 0.7
Compound (SMILES): Cc1ccc(C(N)=O)cc1NC(=O)c1cnc(NC(C)C)s1
InChIKey: HUOOCINGGPARSK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 318.4, ALogP 2.62, HBA 5, HBD 3, PSA 97.11, QED 0.79
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12
InChIKey: DJXFMECMJJONCX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 404.88, ALogP 2.94, HBA 4, HBD 2, PSA 95.16, QED 0.7
Compound (SMILES): CCCNc1ncc(C(=O)Nc2cc(C(=O)NC)ccc2C)s1
InChIKey: RPWKWRDKUGCMCL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 332.43, ALogP 2.89, HBA 5, HBD 3, PSA 83.12, QED 0.76
Compound (SMILES): CNC(=O)c1ccc(C)c(NC(=O)c2cnc(NC(C)C)s2)c1
InChIKey: VKUZYKGBWQZFIN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 332.43, ALogP 2.88, HBA 5, HBD 3, PSA 83.12, QED 0.79
Compound (SMILES): O=C(Cc1cccc(Br)c1)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12
InChIKey: XKDKTKPNGXUGSV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 449.33, ALogP 3.05, HBA 4, HBD 2, PSA 95.16, QED 0.64
Compound (SMILES): CC[C@@H](C)Nc1ncc(C(=O)Nc2cc(C(=O)NC)ccc2C)s1
InChIKey: OYOUIHFZUAKCEF-LLVKDONJSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 346.46, ALogP 3.27, HBA 5, HBD 3, PSA 83.12, QED 0.75
Compound (SMILES): CC[C@H](C)Nc1ncc(C(=O)Nc2cc(C(=O)NC)ccc2C)s1
InChIKey: OYOUIHFZUAKCEF-NSHDSACASA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 346.46, ALogP 3.27, HBA 5, HBD 3, PSA 83.12, QED 0.75
Compound (SMILES): O=C(Cc1ccc(Br)cc1)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12
InChIKey: WSNJGDJRGNRVDV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 449.33, ALogP 3.05, HBA 4, HBD 2, PSA 95.16, QED 0.64
Compound (SMILES): CS(=O)(=O)NC(=O)CCCc1c(-c2ccc(F)cc2)[nH]c2ccc(C#N)cc12
InChIKey: OVTPSSRHMPJRCX-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human cloned CXCR2 by calcium flux FLIPR assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 399.45, ALogP 3.24, HBA 4, HBD 2, PSA 102.82, QED 0.66
Compound (SMILES): Cc1cccc(CC(=O)Nc2n[nH]c3ccc(N4CCCS4(=O)=O)cc23)c1
InChIKey: DLFSESWOWKXVMD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 384.46, ALogP 2.59, HBA 4, HBD 2, PSA 95.16, QED 0.72
Compound (SMILES): CCCNc1ncc(C(=O)Nc2cc(C(=O)NCC)ccc2C)s1
InChIKey: BTKKSVLVRWFINE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 346.46, ALogP 3.28, HBA 5, HBD 3, PSA 83.12, QED 0.72
Compound (SMILES): CCNC(=O)c1ccc(C)c(NC(=O)c2cnc(NC(C)C)s2)c1
InChIKey: NHJIWURDWROFKA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 346.46, ALogP 3.27, HBA 5, HBD 3, PSA 83.12, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)Nc2ccnn2C)cc1NC(=O)c1cnc(NC(C)C)s1
InChIKey: GGZLVZQLKRUGGD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 398.49, ALogP 3.51, HBA 7, HBD 3, PSA 100.94, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)Nc2ccon2)cc1NC(=O)c1cnc(NC(C)C)s1
InChIKey: QGJDHDIEZQDSIA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 385.45, ALogP 3.76, HBA 7, HBD 3, PSA 109.15, QED 0.6
Compound (SMILES): N#Cc1ccc2[nH]c(-c3ccc(F)cc3)c(CCCC(=O)NS(=O)(=O)C(F)(F)F)c2c1
InChIKey: GVMNNUOOILCXIW-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human cloned CXCR2 by calcium flux FLIPR assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 453.42, ALogP 4.13, HBA 4, HBD 2, PSA 102.82, QED 0.55
Compound (SMILES): Cc1ccc(CC(=O)Nc2n[nH]c3ccc(N4CCCS4(=O)=O)cc23)cc1
InChIKey: BNXUVHSQMZRHIA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 384.46, ALogP 2.59, HBA 4, HBD 2, PSA 95.16, QED 0.72
Compound (SMILES): O=C(Cc1ccc(O)cc1)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12
InChIKey: MEKQZIRNPYPHGO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 386.43, ALogP 1.99, HBA 5, HBD 3, PSA 115.39, QED 0.63
Compound (SMILES): CN(C)S(=O)(=O)NC(=O)CCCc1c(-c2ccc(F)cc2)[nH]c2ccc(C#N)cc12
InChIKey: ANXLTXNOZIKJSV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human cloned CXCR2 by calcium flux FLIPR assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 428.49, ALogP 3.09, HBA 4, HBD 2, PSA 106.06, QED 0.6
Compound (SMILES): Nc1ccc(CC(=O)Nc2n[nH]c3ccc(N4CCCS4(=O)=O)cc23)cc1
InChIKey: ODZNFTDJLNIURO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 385.45, ALogP 1.87, HBA 5, HBD 3, PSA 121.18, QED 0.59
Compound (SMILES): CNS(=O)(=O)NC(=O)CCCc1c(-c2ccc(F)cc2)[nH]c2ccc(C#N)cc12
InChIKey: OEKBSTHRROXMTR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human cloned CXCR2 by calcium flux FLIPR assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 414.46, ALogP 2.75, HBA 4, HBD 3, PSA 114.85, QED 0.55
Compound (SMILES): CN(C)c1ccc(CC(=O)Nc2n[nH]c3ccc(N4CCCS4(=O)=O)cc23)cc1
InChIKey: HLPOAKREBSMEOL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 413.5, ALogP 2.35, HBA 5, HBD 2, PSA 98.4, QED 0.67
Compound (SMILES): CCN(CC)c1ccc(CC(=O)Nc2n[nH]c3ccc(N4CCCS4(=O)=O)cc23)cc1
InChIKey: YFIUABKREHXFIM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 441.56, ALogP 3.13, HBA 5, HBD 2, PSA 98.4, QED 0.59
Compound (SMILES): O=C(Cc1ccc(N2CCCCC2)cc1)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12
InChIKey: ZXYIRNXOAJYLCU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 453.57, ALogP 3.27, HBA 5, HBD 2, PSA 98.4, QED 0.62
Compound (SMILES): CSc1ccc(CC(=O)Nc2n[nH]c3ccc(N4CCCS4(=O)=O)cc23)cc1
InChIKey: WNMRVXGHICLEOM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 416.53, ALogP 3.01, HBA 5, HBD 2, PSA 95.16, QED 0.62
Compound (SMILES): CS(=O)(=O)c1ccc(CC(=O)Nc2n[nH]c3ccc(N4CCCS4(=O)=O)cc23)cc1
InChIKey: CXNXFUAHKZOVID-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 448.53, ALogP 1.69, HBA 6, HBD 2, PSA 129.3, QED 0.61
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12
InChIKey: AHERCVYSASKJDT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 420.49, ALogP 3.44, HBA 4, HBD 2, PSA 95.16, QED 0.53
Compound (SMILES): CS(=O)(=O)NC(=O)NCCc1c(-c2ccc(F)cc2)[nH]c2ccc(Br)cc12
InChIKey: ASQXPPFKSBAWCP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human cloned CXCR2 by calcium flux FLIPR assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 454.32, ALogP 3.54, HBA 3, HBD 3, PSA 91.06, QED 0.55
Compound (SMILES): O=C(NCCc1c(-c2ccc(F)cc2)[nH]c2ccc(Br)cc12)NS(=O)(=O)c1ccccc1
InChIKey: LHYCSAHLAIJJOV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human cloned CXCR2 by calcium flux FLIPR assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 516.39, ALogP 4.97, HBA 3, HBD 3, PSA 91.06, QED 0.34
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12
InChIKey: ORZSTHMXZBZWIN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 420.49, ALogP 3.44, HBA 4, HBD 2, PSA 95.16, QED 0.53
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12
InChIKey: ACNJMIYZGUUYIE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 446.53, ALogP 3.95, HBA 4, HBD 2, PSA 95.16, QED 0.49
Compound (SMILES): O=C(Cc1ccc(-c2ccncc2)cc1)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12
InChIKey: KAQTYVZQFWHKBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 447.52, ALogP 3.35, HBA 5, HBD 2, PSA 108.05, QED 0.49
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccccc1
InChIKey: ILEJORXRDPNPIM-OAHLLOKOSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 by SPA assay
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 393.44, ALogP 3, HBA 6, HBD 3, PSA 98.74, QED 0.42
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cccc(F)c1
InChIKey: DRBFDAYBUUMUHY-OAHLLOKOSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]hCXCL8 from human CXCR2 receptor expressed in BaF3 cells
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 411.43, ALogP 3.14, HBA 6, HBD 3, PSA 98.74, QED 0.41
Compound (SMILES): C[C@@](N)(C(=O)O)c1ccc(C(=O)O)cc1
InChIKey: DNCAZYRLRMTVSF-JTQLQIEISA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 209.2, ALogP 0.64, HBA 3, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): COc1ccc(Nc2ncnc3ccc(OC)cc23)cc1
InChIKey: XPJOMFBGKIABQW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 281.32, ALogP 3.39, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): Cc1nc2cc(C(C)C)c(-c3ccc(Cl)c(OCC4CC4)c3)cc2c(=O)[nH]1
InChIKey: JERXWDBVRYWKDD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of low pH activation of rat TRPV1
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 382.89, ALogP 5.46, HBA 3, HBD 1, PSA 54.98, QED 0.64
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cn1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: JFRYYGVYCWYIDQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as blockade of acid-induced receptor activation by FLIPR assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 419.33, ALogP 3.87, HBA 4, HBD 1, PSA 61.36, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2ncccc2Cl)CCN1c1nc2ccc(C(C)(C)C)cc2[nH]1
InChIKey: ABWOTHSYSVRTCD-CQSZACIVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity in pH 5.5-induced FLIPR assays in HEK293 cells expressing human TRPV1
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 383.93, ALogP 4.62, HBA 4, HBD 1, PSA 48.05, QED 0.7
Compound (SMILES): Cc1cccnc1N1CCN(c2nc3ccc(C(C)(C)C)cc3[nH]2)[C@H](C)C1
InChIKey: UUIISAMAMAOUDS-MRXNPFEDSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity in pH 5.5-induced FLIPR assays in HEK293 cells expressing human TRPV1
Measurement: IC50 = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 363.51, ALogP 4.28, HBA 4, HBD 1, PSA 48.05, QED 0.74
Compound (SMILES): C[C@@H]1CN(c2ncccc2C(F)(F)F)CCN1c1nc2ccc(C(C)(C)C)cc2[nH]1
InChIKey: TYXYMIGPNNOUKK-CQSZACIVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity in pH 5.5-induced FLIPR assays in HEK293 cells expressing human TRPV1
Measurement: IC50 = 1778 nM (pChEMBL 5.75)
Descriptors: MW 417.48, ALogP 4.99, HBA 4, HBD 1, PSA 48.05, QED 0.64
Compound (SMILES): CCN(CCCN(C)C)CCN1CCN(Cc2cccc3ccccc23)C1=C(C#N)C#N
InChIKey: YJCGJSSCXUXQOQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in monkey COS7 cells
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 430.6, ALogP 3.49, HBA 6, HBD 0, PSA 60.54, QED 0.54
Compound (SMILES): N#CC(C#N)=C1N(CCCN2CCCCC2)CCN1Cc1cccc2ccccc12
InChIKey: SHRSGQGHSIIIOH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in monkey COS7 cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 399.54, ALogP 4.09, HBA 5, HBD 0, PSA 57.3, QED 0.68
Compound (SMILES): N#CC(C#N)=C1N(CCN2CCCCC2)CCN1CCN1CCCCC1
InChIKey: SYKKKUJXCSTHEJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in monkey COS7 cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 356.52, ALogP 1.83, HBA 6, HBD 0, PSA 60.54, QED 0.68
Compound (SMILES): N#CC(C#N)=C1N(CCCN2CCCCC2)CCN1CCN1CCCCC1
InChIKey: LDPQSPZEXBLIKN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in monkey COS7 cells
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 370.55, ALogP 2.22, HBA 6, HBD 0, PSA 60.54, QED 0.64
Compound (SMILES): N#CC(C#N)=C1N(CCCCN2CCCCC2)CCN1CCN1CCCCC1
InChIKey: JUQMYGBMXZMRHX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in monkey COS7 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 384.57, ALogP 2.61, HBA 6, HBD 0, PSA 60.54, QED 0.47
Compound (SMILES): N#CC(C#N)=C1N(CCCN2CCCCC2)CCN1CCCN1CCCCC1
InChIKey: PZBOEBLXMXAJNX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in monkey COS7 cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 384.57, ALogP 2.61, HBA 6, HBD 0, PSA 60.54, QED 0.6
Compound (SMILES): CC1CCCN1CCN1CCN(CCN2CCCCC2)C1=C(C#N)C#N
InChIKey: BQWBRQKHFWLAJX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in monkey COS7 cells
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 356.52, ALogP 1.83, HBA 6, HBD 0, PSA 60.54, QED 0.68
Compound (SMILES): CC1CCCN1CCN1CCN(CCN2CCCC2C)C1=C(C#N)C#N
InChIKey: HLHVJNKYUMTXDA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in monkey COS7 cells
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 356.52, ALogP 1.83, HBA 6, HBD 0, PSA 60.54, QED 0.68
Compound (SMILES): C[C@@H]1CCCN1CCN1CCN(CCN2CCC[C@H]2C)C1=C(C#N)C#N
InChIKey: HLHVJNKYUMTXDA-QZTJIDSGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in monkey COS7 cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 356.52, ALogP 1.83, HBA 6, HBD 0, PSA 60.54, QED 0.68
Compound (SMILES): C[C@@H]1CCCN1CCN1CCN(CCN2CCC[C@@H]2C)C1=C(C#N)C#N
InChIKey: HLHVJNKYUMTXDA-HDICACEKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in monkey COS7 cells
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 356.52, ALogP 1.83, HBA 6, HBD 0, PSA 60.54, QED 0.68
Compound (SMILES): C[C@H]1CCCN1CCN1CCN(CCN2CCC[C@@H]2C)C1=C(C#N)C#N
InChIKey: HLHVJNKYUMTXDA-ROUUACIJSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in monkey COS7 cells
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 356.52, ALogP 1.83, HBA 6, HBD 0, PSA 60.54, QED 0.68
Compound (SMILES): O=C(Nc1ccc(Cl)nc1)c1ccc(F)c(F)c1
InChIKey: GDGUOCFTHNGPBK-UHFFFAOYSA-N
Target: Voltage-gated potassium channel KCNQ3/KCNQ5 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NR82
Assay: Activation of human Kv7.3/7.5 by patch clamp method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.65, ALogP 3.27, HBA 2, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): CCN(CCCCCC(=O)N1CCC(C2CCN(C(=O)CCCCCN(CC)Cc3ccccc3OC)CC2)CC1)Cc1ccccc1OC
InChIKey: ZKOHODJSCICEFD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's assay
Measurement: IC50 = 3.32 nM (pChEMBL 8.479999542236328)
Descriptors: MW 691.01, ALogP 7.65, HBA 6, HBD 0, PSA 65.56, QED 0.13
Compound (SMILES): COc1ccc2c(c1)c(CCOC(=O)c1ccc(Cl)cc1)c(C)n2Cc1ccc(Br)cc1
InChIKey: CAEBFYCJQYXHGD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 512.83, ALogP 6.82, HBA 4, HBD 0, PSA 40.46, QED 0.26
Compound (SMILES): COc1ccc2c(c1)c(CCNC(=O)c1ccc(Cl)cc1)c(C)n2Cc1ccc(Br)cc1
InChIKey: MQQQZZQXRFMAFM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 511.85, ALogP 6.4, HBA 3, HBD 1, PSA 43.26, QED 0.31
Compound (SMILES): C/C(=N/OCc1ccccc1Nc1c(Cl)cccc1Cl)C(=O)O
InChIKey: QEUVZONAQNSVKR-JMIUGGIZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 353.21, ALogP 4.71, HBA 4, HBD 2, PSA 70.92, QED 0.58
Compound (SMILES): Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1
InChIKey: KHPKQFYUPIUARC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 293.73, ALogP 4.16, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): CCOc1cccc(OCC)c1-c1ccc(C(C)C(=O)O)cc1F
InChIKey: TZOMOHQHOGZCPT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 332.37, ALogP 4.48, HBA 3, HBD 1, PSA 55.76, QED 0.81
Compound (SMILES): c1ccc2c(c1)C[C@H]1NCCc3cc4c(c-2c31)OCO4
InChIKey: VZTUKBKUWSHDFM-CYBMUJFWSA-N
Target: Protein tyrosine phosphatase receptor type C-associated protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14761
Assay: In vitro inhibitory activity against recombinant CD45 protein tyrosine phosphatase
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 265.31, ALogP 2.83, HBA 3, HBD 1, PSA 30.49, QED 0.79
Compound (SMILES): COc1c2c3c(c4c1OCO4)-c1ccccc1C[C@H]3NCC2
InChIKey: TYZKUSBTFHNPMV-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 295.34, ALogP 2.83, HBA 4, HBD 1, PSA 39.72, QED 0.88
Compound (SMILES): Oc1ccc2c(c1)C[C@H]1NCCc3cc4c(c-2c31)OCO4
InChIKey: LTSPCGWFQLHECP-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 281.31, ALogP 2.53, HBA 4, HBD 2, PSA 50.72, QED 0.78
Compound (SMILES): COc1c(O)c2c3c(c1OC)CCN(C)C3Cc1ccccc1-2
InChIKey: BIIHCZLUQVXIQY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 311.38, ALogP 3.16, HBA 4, HBD 1, PSA 41.93, QED 0.92
Compound (SMILES): COc1cccc2c1-c1c3c(cc4c1C(C2)N(C)CC4)OCO3
InChIKey: SKQCMMAAFNFEPY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.37, ALogP 3.18, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): COc1cc2c3c(c1OC)-c1c(ccc(O)c1O)CC3N(C)CC2
InChIKey: FNHRMNVLZGCBIE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 327.38, ALogP 2.87, HBA 5, HBD 2, PSA 62.16, QED 0.83
Compound (SMILES): COc1c(O)c2c3c(nccc3c1OC)C(C)(C)c1cc(O)ccc1-2
InChIKey: CUEIWVZJOPCMPT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat dopamine D1 receptor
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 337.38, ALogP 3.97, HBA 5, HBD 2, PSA 71.81, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(O)cc3c1[C@H](C2)N(C)CC3
InChIKey: OUTYMWDDJORZOH-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 341.41, ALogP 3.17, HBA 5, HBD 1, PSA 51.16, QED 0.93
Compound (SMILES): CN1CCc2cc3c(c4c2C1Cc1cccc(O)c1-4)OCO3
InChIKey: IKMXUUHNYQWZBC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 295.34, ALogP 2.87, HBA 4, HBD 1, PSA 41.93, QED 0.81
Compound (SMILES): CN1CCc2cc(-c3ccc(O)cc3)cc3c2[C@H]1Cc1cccc(O)c1-3
InChIKey: HQCQVUAWYQYIHX-HXUWFJFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 343.43, ALogP 4.52, HBA 3, HBD 2, PSA 43.7, QED 0.68
Compound (SMILES): CCCN1CCc2cc(F)cc3c2[C@H]1Cc1cccc(OC=O)c1-3
InChIKey: XSLIKTVGDRTDPM-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 325.38, ALogP 3.89, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1cccc(OC(C)=O)c1-3
InChIKey: DDXVSTOHMBOXGN-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Spiperone from human 5HT2A receptor expressed in HEK293 cells
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 321.42, ALogP 4.14, HBA 3, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): CCCCC(=O)Oc1cccc2c1-c1cccc3c1[C@@H](C2)N(CCC)CC3
InChIKey: JGCVBGVDWQJTDF-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Spiperone from human 5HT2A receptor expressed in HEK293 cells
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 363.5, ALogP 5.31, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): CCCCCCCCCCCCCCCCCCCCCC(=O)Oc1cccc2c1-c1cccc3c1[C@@H](C2)N(CCC)CC3
InChIKey: PVYSPGIMGUUTAL-DIPNUNPCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 601.96, ALogP 11.95, HBA 3, HBD 0, PSA 29.54, QED 0.07
Compound (SMILES): C#CCN[C@@H]1CCc2cc(Cl)c(OC(=O)N(C)CCC)cc21
InChIKey: WOQRKVSECROGOP-OAHLLOKOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 320.82, ALogP 3.39, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): C#CCN[C@@H]1CCc2ccc(OC(=O)N(C)CC)cc21
InChIKey: LHXOCOHMBFOVJS-OAHLLOKOSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BuChE after 120 mins by Ellman's method
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 272.35, ALogP 2.35, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)CCc3ccccc3F)cc(-c3nccs3)n2)o1
InChIKey: OECFCZUHCVYOCI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at adenosine A1 receptor
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 408.46, ALogP 4.88, HBA 6, HBD 1, PSA 80.91, QED 0.49
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)COc3ccccc3F)cc(-c3nccs3)n2)o1
InChIKey: OUSRTLFULTUCSU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 410.43, ALogP 4.33, HBA 7, HBD 1, PSA 90.14, QED 0.51
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)COc3ccccc3)cc(-c3nccs3)n2)o1
InChIKey: AIBOKCZKYWCPKJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 392.44, ALogP 4.19, HBA 7, HBD 1, PSA 90.14, QED 0.53
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)COc3cccc(F)c3)cc(-c3nccs3)n2)o1
InChIKey: RAECGVDQYJTWQW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 410.43, ALogP 4.33, HBA 7, HBD 1, PSA 90.14, QED 0.51
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)COc3ccc(F)cc3)cc(-c3nccs3)n2)o1
InChIKey: CLEOXYQMBIUOPG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 410.43, ALogP 4.33, HBA 7, HBD 1, PSA 90.14, QED 0.51
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)COc3cccc(C#N)c3)cc(-c3nccs3)n2)o1
InChIKey: BTRDGDNHKGWPRJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 417.45, ALogP 4.06, HBA 8, HBD 1, PSA 113.93, QED 0.5
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)COc3cccc(Cl)c3)cc(-c3nccs3)n2)o1
InChIKey: AGJUEHKKCLPMSY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 426.89, ALogP 4.84, HBA 7, HBD 1, PSA 90.14, QED 0.47
Compound (SMILES): COc1cc2c(cc1O)C[C@H]1c3c(c(I)c(O)c(OC)c3-2)CCN1C
InChIKey: YCBIBKGMUXWRRT-LBPRGKRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 453.28, ALogP 3.47, HBA 5, HBD 2, PSA 62.16, QED 0.68
Compound (SMILES): Cc1ccc(OCC(=O)Nc2cc(-c3nccs3)nc(-c3ccc(C)o3)n2)cc1
InChIKey: WLQRARSNWWFZFK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 406.47, ALogP 4.49, HBA 7, HBD 1, PSA 90.14, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OC)c(Br)c3c1[C@H](C2)N(C)CC3
InChIKey: UBIRBSHOBFFLDX-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 434.33, ALogP 4.24, HBA 5, HBD 0, PSA 40.16, QED 0.72
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)COc3cccc(F)c3)nc(-c3ccc(C)o3)n2)n1
InChIKey: OJFQBKZROTVGHM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 421.43, ALogP 4, HBA 7, HBD 1, PSA 95.07, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OC)c(I)c3c1[C@H](C2)N(C)CC3
InChIKey: VORDXXSSORDUOI-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 481.33, ALogP 4.08, HBA 5, HBD 0, PSA 40.16, QED 0.62
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)COc3cccc(C#N)c3)nc(-c3ccc(C)o3)n2)n1
InChIKey: IMNOAYWUEQMUEH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 428.45, ALogP 3.74, HBA 8, HBD 1, PSA 118.86, QED 0.5
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(O)c(Br)c3c1[C@H](C2)N(C)CC3
InChIKey: OVHSYOZHNXMGQC-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 420.3, ALogP 3.93, HBA 5, HBD 1, PSA 51.16, QED 0.82
Compound (SMILES): O=C(COc1cccc(F)c1)Nc1cc(-c2nccs2)nc(-c2ccccn2)n1
InChIKey: QBFLDEDJGUPRBZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 407.43, ALogP 3.82, HBA 7, HBD 1, PSA 89.89, QED 0.52
Compound (SMILES): C#CCN(C)Cc1ccnc2c(O)cccc12
InChIKey: KFOAJSBPMTZFPO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 226.28, ALogP 2.01, HBA 3, HBD 1, PSA 36.36, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(O)c(I)c3c1[C@H](C2)N(C)CC3
InChIKey: BJVUGLIHJZKICR-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 467.3, ALogP 3.77, HBA 5, HBD 1, PSA 51.16, QED 0.7
Compound (SMILES): N#Cc1cccc(OCC(=O)Nc2cc(-c3nccs3)nc(-c3ccccn3)n2)c1
InChIKey: GYOCQXVVGOKQNM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 414.45, ALogP 3.55, HBA 8, HBD 1, PSA 113.68, QED 0.51
Compound (SMILES): C#CCNCc1ccnc2c(O)cccc12
InChIKey: LMUABKDFRGUGMA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB
Measurement: IC50 = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 212.25, ALogP 1.66, HBA 3, HBD 2, PSA 45.15, QED 0.6
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)COc3cccc(CN(C)C)c3)nc(-c3ccc(C)o3)n2)n1
InChIKey: IGEDPAQDLDJKOH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 460.54, ALogP 3.93, HBA 8, HBD 1, PSA 98.31, QED 0.43