lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1N=C(c2ccccc2)S/C1=C\c1c2ccccc2cc2ccccc12
InChIKey: MHCUXQRUZHKYGN-JCMHNJIXSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of (5(S)-hydroperoxy-6-trans-8,11,14-cis-eicosatetraenoic acid production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 365.46, ALogP 6.05, HBA 2, HBD 0, PSA 29.43, QED 0.32
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccc(Cl)cc3)=NC2=O)cc1
InChIKey: BYPSEBXZQCBFIP-GDNBJRDFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of (5(S)-hydroperoxy-6-trans-8,11,14-cis-eicosatetraenoic acid production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 329.81, ALogP 4.41, HBA 3, HBD 0, PSA 38.66, QED 0.78
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccccc3)=NC2=O)cc1
InChIKey: XJDDNBQXWPCSCW-PTNGSMBKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of (5(S)-hydroperoxy-6-trans-8,11,14-cis-eicosatetraenoic acid production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 295.36, ALogP 3.76, HBA 3, HBD 0, PSA 38.66, QED 0.81
Compound (SMILES): COC(=O)COc1ccc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc1
InChIKey: CYHJKSMJJUKKSB-BOPFTXTBSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of (5(S)-hydroperoxy-6-trans-8,11,14-cis-eicosatetraenoic acid production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 367.43, ALogP 3.61, HBA 5, HBD 0, PSA 64.96, QED 0.6
Compound (SMILES): COC(=O)COc1ccc(C2=NC(=O)/C(=C/c3ccc(OC)cc3)S2)cc1
InChIKey: HCIAIPCMYHDJDP-BOPFTXTBSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of (5(S)-hydroperoxy-6-trans-8,11,14-cis-eicosatetraenoic acid production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 383.43, ALogP 3.31, HBA 6, HBD 0, PSA 74.19, QED 0.56
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccc(O)cc3)=NC2=O)cc1
InChIKey: ZXRNAFCCXNZJIC-GDNBJRDFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of (5(S)-hydroperoxy-6-trans-8,11,14-cis-eicosatetraenoic acid production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 311.36, ALogP 3.46, HBA 4, HBD 1, PSA 58.89, QED 0.88
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccc(OC)cc3)=NC2=O)cc1
InChIKey: YLMMKMOIJVMZTL-WJDWOHSUSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of (5(S)-hydroperoxy-6-trans-8,11,14-cis-eicosatetraenoic acid production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 325.39, ALogP 3.76, HBA 4, HBD 0, PSA 47.89, QED 0.8
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccc(N)cc3)=NC2=O)cc1
InChIKey: SMKUWLPJDRLBCV-GDNBJRDFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of (5(S)-hydroperoxy-6-trans-8,11,14-cis-eicosatetraenoic acid production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 310.38, ALogP 3.34, HBA 4, HBD 1, PSA 64.68, QED 0.7
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccc(C(C)=O)cc3)=NC2=O)cc1
InChIKey: MILVTQPQJYSNHS-BOPFTXTBSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of (5(S)-hydroperoxy-6-trans-8,11,14-cis-eicosatetraenoic acid production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 337.4, ALogP 3.96, HBA 4, HBD 0, PSA 55.73, QED 0.63
Compound (SMILES): COc1ccc(/C=C2\SC(c3cccc(C(C)=O)c3)=NC2=O)cc1
InChIKey: YEZORZFUHQGQBP-YVLHZVERSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of (5(S)-hydroperoxy-6-trans-8,11,14-cis-eicosatetraenoic acid production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 337.4, ALogP 3.96, HBA 4, HBD 0, PSA 55.73, QED 0.63
Compound (SMILES): COc1ccc(/C=C2\SC(c3cccc(F)c3)=NC2=O)cc1
InChIKey: HJPRUBRUVXSWSI-DHDCSXOGSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of (5(S)-hydroperoxy-6-trans-8,11,14-cis-eicosatetraenoic acid production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 313.35, ALogP 3.9, HBA 3, HBD 0, PSA 38.66, QED 0.81
Compound (SMILES): O=C1N=C(c2ccc(Cl)cc2)S/C1=C\c1ccc(O)cc1
InChIKey: KKACZNLFAPBMCS-ZROIWOOFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of (5(S)-hydroperoxy-6-trans-8,11,14-cis-eicosatetraenoic acid production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 315.78, ALogP 4.11, HBA 3, HBD 1, PSA 49.66, QED 0.85
Compound (SMILES): Cc1ccc(/C=C2\SC(Nc3ccc4ccccc4c3)=NC2=O)cc1
InChIKey: STMONKONLHGOSP-UNOMPAQXSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of (5(S)-hydroperoxy-6-trans-8,11,14-cis-eicosatetraenoic acid production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.44, ALogP 5.23, HBA 3, HBD 1, PSA 41.46, QED 0.65
Compound (SMILES): COc1ccc(/C=C2\SC(N3CCCC3)=NC2=O)cc1
InChIKey: SQTYFQKACUMXOM-RAXLEYEMSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of (5(S)-hydroperoxy-6-trans-8,11,14-cis-eicosatetraenoic acid production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 288.37, ALogP 2.76, HBA 4, HBD 0, PSA 41.9, QED 0.78
Compound (SMILES): CCCOc1ccc(/C=C2\SC(N3CCCCCC3)=NC2=O)cc1
InChIKey: HBCNJRMMCMPHMP-VKAVYKQESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of (5(S)-hydroperoxy-6-trans-8,11,14-cis-eicosatetraenoic acid production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 344.48, ALogP 4.32, HBA 4, HBD 0, PSA 41.9, QED 0.76
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OC[C@H]2C[C@@H]2C(=O)NS(C)(=O)=O)c1
InChIKey: GVPWTNYUPQDJAS-QYSAAILDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 in human liver microsomes assessed as formation of 6beta-hydroxy-testosterone using testosterone as substrate by high throughput mass spectrometry preincubated for 30 mins in presence of NADPH
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 816.84, ALogP 6.31, HBA 9, HBD 2, PSA 132.5, QED 0.13
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC2(Cc3nn[nH]n3)CC2)c1
InChIKey: UQAYVLAYSNHNRH-GPOMZPHUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 in human liver microsomes assessed as formation of 6beta-hydroxy-testosterone using testosterone as substrate by high throughput mass spectrometry preincubated for 30 mins in presence of NADPH
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 777.79, ALogP 7.14, HBA 9, HBD 2, PSA 123.72, QED 0.1
Compound (SMILES): COc1ccc(-c2cnc(N3CCN(C(=O)N4CCC(c5cn[nH]c5)C4)c4ccccc43)nc2)cc1
InChIKey: RHSTYEXBNNRSAD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 481.56, ALogP 4.44, HBA 6, HBD 1, PSA 90.48, QED 0.46
Compound (SMILES): C[C@@H]1CN(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C[C@H](C)N1
InChIKey: IVOZSKOYXPHCOQ-QSEAXJEQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 571.78, ALogP 4.23, HBA 4, HBD 3, PSA 93.78, QED 0.48
Compound (SMILES): CC[C@@H]1CN(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C[C@H](CC)N1
InChIKey: ZQDYFCAQLYEQJM-SSBOKUKZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 599.84, ALogP 5.01, HBA 4, HBD 3, PSA 93.78, QED 0.39
Compound (SMILES): C[C@@H]1CN(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C[C@H](C)N1C
InChIKey: JMZSDACYKDRROH-FMGHJNRGSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 585.81, ALogP 4.57, HBA 4, HBD 2, PSA 84.99, QED 0.51
Compound (SMILES): C[C@@H]1CN(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C[C@@H](C)N1
InChIKey: IVOZSKOYXPHCOQ-AZSVPQILSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-alpha-MSH from human MC5 receptor expressed in CHO cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 571.78, ALogP 4.23, HBA 4, HBD 3, PSA 93.78, QED 0.48
Compound (SMILES): C[C@H]1CN(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C[C@H](C)N1
InChIKey: IVOZSKOYXPHCOQ-VMODYCNZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 571.78, ALogP 4.23, HBA 4, HBD 3, PSA 93.78, QED 0.48
Compound (SMILES): COc1cc2ncnc(Nc3ccc(NC(C)=O)cc3)c2cc1OC
InChIKey: VYDHNVNGKIOQFA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: inhibition of human recombinant CDK5/p25 using histone H1 as substrate by scintillation counting in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.37, ALogP 3.35, HBA 6, HBD 2, PSA 85.37, QED 0.74
Compound (SMILES): CC[C@@H]1CN(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C[C@@H](CC)N1
InChIKey: ZQDYFCAQLYEQJM-MPFGFTFXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 599.84, ALogP 5.01, HBA 4, HBD 3, PSA 93.78, QED 0.39
Compound (SMILES): C[C@@H]1CN(C(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C[C@H](C)N1
InChIKey: SZGSXARYIZZWDD-QSEAXJEQSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 588.24, ALogP 4.75, HBA 4, HBD 3, PSA 93.78, QED 0.45
Compound (SMILES): CC(=O)NC[C@H]1CC[C@H](c2nc(-c3cc4ccccc4[nH]3)c3c(N)nccn32)CC1
InChIKey: MKMYAVUUMSCFQQ-WKILWMFISA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 4210 nM (pChEMBL 5.380000114440918)
Descriptors: MW 402.5, ALogP 3.87, HBA 5, HBD 3, PSA 101.1, QED 0.48
Compound (SMILES): CN(C)C(=O)N1CCC(c2nc(-c3cc4ccccc4[nH]3)c3c(N)nccn23)CC1
InChIKey: AMCOPXBOIWZWHG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.49, ALogP 3.32, HBA 5, HBD 2, PSA 95.55, QED 0.54
Compound (SMILES): COc1cc2c(-c3cc4cccnc4[nH]3)cn(C)c2cc1OC
InChIKey: GZRCWJUTTURNJO-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-induced autophosphosphorylation of GST-tagged human IGF1R expressed in baculovirus-SF21 cell system preincubated for 30 mins by time resolved-fluorescent assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 307.35, ALogP 3.74, HBA 4, HBD 1, PSA 52.07, QED 0.63
Compound (SMILES): CC(=O)Nc1cc(CN2C(=O)N(c3ccc(SC(F)(F)F)cc3)C(=O)C2(C)C)ccn1
InChIKey: JXIZWVBNXZXRKO-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-induced autophosphosphorylation of GST-tagged human IGF1R expressed in baculovirus-SF21 cell system preincubated for 10 mins by time resolved-fluorescent assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 452.46, ALogP 4.4, HBA 5, HBD 1, PSA 82.61, QED 0.54
Compound (SMILES): Cc1c[nH]c2c(-c3c(F)cc4c(c3F)/C(=N/OC(C)(C)C)CC(C)(C)N4)cccc12
InChIKey: GDJKXOLGMVNOGF-RDRPBHBLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human NHDF cells assessed as inhibition of IL-1beta-stimulated AP1 dependent IL-6 repression by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 411.5, ALogP 6.53, HBA 3, HBD 2, PSA 49.41, QED 0.47
Compound (SMILES): CC1(C)C/C(=N\OC(C)(C)C)c2c(cc(F)c(-c3cccc4c(Cl)c[nH]c34)c2F)N1
InChIKey: RGMOSYPQLNCAFJ-STBIYBPSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human NHDF cells assessed as inhibition of IL-1beta-stimulated AP1 dependent IL-6 repression by ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 431.91, ALogP 6.88, HBA 3, HBD 2, PSA 49.41, QED 0.43
Compound (SMILES): Cc1c[nH]c2c(-c3c(F)cc4c(c3F)/C(=N/OC(C)C)CC(C)(C)N4)cccc12
InChIKey: NLDACKJWSTTYSC-MTDXEUNCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human NHDF cells assessed as inhibition of IL-1beta-stimulated AP1 dependent IL-6 repression by ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 397.47, ALogP 6.14, HBA 3, HBD 2, PSA 49.41, QED 0.52
Compound (SMILES): Cc1c[nH]c2c(-c3c(F)cc4c(c3F)/C(=N/OC(C)(C)CO)CC(C)(C)N4)cccc12
InChIKey: SGSLRJUNARVKFS-RDRPBHBLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human NHDF cells assessed as inhibition of IL-1beta-stimulated AP1 dependent IL-6 repression by ELISA
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 427.5, ALogP 5.51, HBA 4, HBD 3, PSA 69.64, QED 0.48
Compound (SMILES): CO/N=C1/c2c(cc(F)c(-c3cccc4c(C)c[nH]c34)c2F)NC(C)(C)C1O
InChIKey: IDOKWANEHDNOLY-XHPQRKPJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human NHDF cells assessed as inhibition of IL-1beta-stimulated AP1 dependent IL-6 repression by ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 385.41, ALogP 4.34, HBA 4, HBD 3, PSA 69.64, QED 0.58
Compound (SMILES): CCO/N=C1/c2c(cc(F)c(-c3cccc4c(C)c[nH]c34)c2F)NC(C)(C)C1O
InChIKey: NMIXBOUDRDWICA-OOAXWGSJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human NHDF cells assessed as inhibition of IL-1beta-stimulated AP1 dependent IL-6 repression by ELISA
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 399.44, ALogP 4.73, HBA 4, HBD 3, PSA 69.64, QED 0.56
Compound (SMILES): O=C1C=CCO[C@@H]1n1cc(F)c(O)nc1=O
InChIKey: SEVHTONQYXGODI-QMMMGPOBSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase in mouse L1210 cells assessed as inhibition of tritium release from [5-3H]deoxycytidine after preincubation for 4 hrs by liquid scintillation counting
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 226.16, ALogP -0.26, HBA 6, HBD 1, PSA 81.42, QED 0.71
Compound (SMILES): C=C1C=CCO[C@@H]1n1cc(F)c(O)nc1=O
InChIKey: VZTRXSLJCSNNPV-VIFPVBQESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase in mouse L1210 cells assessed as inhibition of tritium release from [5-3H]deoxycytidine after preincubation for 4 hrs by liquid scintillation counting
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 224.19, ALogP 0.73, HBA 5, HBD 1, PSA 64.35, QED 0.76
Compound (SMILES): C=C1[C@H](O)[C@H](O)CO[C@@H]1n1cc(F)c(O)nc1=O
InChIKey: UXYOZHSRSIIWTB-FJXKBIBVSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase in mouse L1210 cells assessed as inhibition of tritium release from [5-3H]deoxycytidine after preincubation for 4 hrs by liquid scintillation counting
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 258.2, ALogP -1.11, HBA 7, HBD 3, PSA 104.81, QED 0.55
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1cnccc1N[C@@H]1C[C@H]2CC[C@@H]1C2
InChIKey: SGJNLUHSLLRODE-OUCADQQQSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3 by functional assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 366.49, ALogP 2.47, HBA 5, HBD 3, PSA 100.19, QED 0.76
Compound (SMILES): O=S(=O)(Nc1nc(C2CCC2)n[nH]1)c1cnccc1NC1CC2CCC1C2
InChIKey: CWSNZLKGGODPSS-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3 by functional assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 388.5, ALogP 2.87, HBA 6, HBD 3, PSA 112.66, QED 0.7
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)C3CCOCC3)CC2)no1
InChIKey: MIBQBFVAZRBAFD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 378.47, ALogP 2.46, HBA 5, HBD 1, PSA 87.91, QED 0.85
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: TYGQNSUHNPKJOA-FQEVSTJZSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase 8 by fluorometric assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 524.57, ALogP 3.61, HBA 6, HBD 0, PSA 93.22, QED 0.38
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCOCCF)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: BKPXQFIGDXODGX-QFIPXVFZSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase 8 by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 568.62, ALogP 3.62, HBA 7, HBD 0, PSA 102.45, QED 0.23
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCOCCOCCF)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: RHNPIGHUWVOJIW-DEOSSOPVSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase 8 by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 612.68, ALogP 3.64, HBA 8, HBD 0, PSA 111.68, QED 0.18
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3cccnc3)cc21
InChIKey: YYTCWUDLORCZAE-IBGZPJMESA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of caspase 7 by fluorometric assay
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 525.56, ALogP 3, HBA 7, HBD 0, PSA 106.11, QED 0.37
Compound (SMILES): COc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CC[C@H]4COc4cccnc4)ccc32)cc1
InChIKey: YDPWIEQYFRHMKK-SFHVURJKSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase 8 by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 493.54, ALogP 2.66, HBA 7, HBD 0, PSA 106.11, QED 0.44
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCOCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: SVBRVLOFXVNEPG-QHCPKHFHSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase 8 by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 582.65, ALogP 4.01, HBA 7, HBD 0, PSA 102.45, QED 0.22
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCOCCOCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: XBDITFWCQVJBBF-VWLOTQADSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase 8 by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 626.7, ALogP 4.03, HBA 8, HBD 0, PSA 111.68, QED 0.17
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21
InChIKey: IYOWHFAECQXBOU-FQEVSTJZSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase 8 by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 539.59, ALogP 3.39, HBA 7, HBD 0, PSA 106.11, QED 0.36
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: ZNNUDGYAGWASQI-QHCPKHFHSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase 8 by fluorometric assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 572.62, ALogP 4.22, HBA 7, HBD 0, PSA 123.73, QED 0.26
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(OCCOCCF)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: XRPCYJXACIMBQT-VWLOTQADSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase 8 by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 616.67, ALogP 4.24, HBA 8, HBD 0, PSA 132.96, QED 0.16
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3cccnc3)cc21
InChIKey: MQOWAMOYYRRNAD-QFIPXVFZSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase 8 by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 573.61, ALogP 3.62, HBA 8, HBD 0, PSA 136.62, QED 0.27
Compound (SMILES): COc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(S(=O)(=O)N4CC[C@H]4COc4cccnc4)ccc32)cc1
InChIKey: AXPHIWHBKKIIHR-NRFANRHFSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase 8 by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 541.59, ALogP 3.28, HBA 8, HBD 0, PSA 136.62, QED 0.31
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: VYSDHBGLMKHIHW-DEOSSOPVSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase 8 by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 586.65, ALogP 4.61, HBA 7, HBD 0, PSA 123.73, QED 0.25
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(OCCOCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: MGOAXAFMVAMUSS-SANMLTNESA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase 8 by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 630.7, ALogP 4.63, HBA 8, HBD 0, PSA 132.96, QED 0.15
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21
InChIKey: GBZADWJJEMZOEZ-QHCPKHFHSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase 8 by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 587.63, ALogP 4.01, HBA 8, HBD 0, PSA 136.62, QED 0.26
Compound (SMILES): O=C1C(=O)N(Cc2cn(CCF)nn2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: RVXFIJCZJQLWSY-KRWDZBQOSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase 8 by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 499.52, ALogP 1.82, HBA 8, HBD 0, PSA 114.7, QED 0.41
Compound (SMILES): O=C1C(=O)N(Cc2cn(CCF)nn2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3cccnc3)cc21
InChIKey: QGTNZCUWEMSWQW-INIZCTEOSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase 8 by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 500.51, ALogP 1.21, HBA 9, HBD 0, PSA 127.59, QED 0.4
Compound (SMILES): O=C1C(=O)N(Cc2cn(CCF)nn2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21
InChIKey: XUUQUFQWQGVYPU-KRWDZBQOSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase 8 by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 514.54, ALogP 1.6, HBA 9, HBD 0, PSA 127.59, QED 0.39
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccc(F)cc3F)cc21
InChIKey: SNETYMFZDXAJJJ-IBGZPJMESA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase 8 by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 560.55, ALogP 3.88, HBA 6, HBD 0, PSA 93.22, QED 0.35
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccc(F)cc3F)cc21
InChIKey: YIJAKKNPGYYTDG-FQEVSTJZSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase 8 by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 574.58, ALogP 4.27, HBA 6, HBD 0, PSA 93.22, QED 0.34
Compound (SMILES): O=C1C(=O)N(Cc2cn(CCF)nn2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccc(F)cc3F)cc21
InChIKey: IPBPQSZVGDLNHE-INIZCTEOSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase 8 by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 535.5, ALogP 2.1, HBA 8, HBD 0, PSA 114.7, QED 0.39
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)CN3CCS(=O)(=O)CC3)CC2)no1
InChIKey: IWGWKANZPRNVTJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 441.55, ALogP 0.77, HBA 7, HBD 1, PSA 116.06, QED 0.74
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)N3CCS(=O)(=O)CC3)CC2)no1
InChIKey: POZVWZHXRTXSAY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using fluorescent probe 7-benzyloxyquinoline and 7-benzyloxy-4-(trifluoromethyl)-coumarin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.53, ALogP 1.36, HBA 6, HBD 1, PSA 116.06, QED 0.72
Compound (SMILES): CNCC[C@@H](Oc1cc(Cl)ccc1C#N)c1ccccc1.Cl
InChIKey: XFORHSSANNSJHD-PKLMIRHRSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of iNOS in intact human DLD1 cells assessed as nitric oxide production
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 300.79, ALogP 3.94, HBA 3, HBD 1, PSA 45.05, QED 0.88
Compound (SMILES): N#Cc1ccc(Cl)cc1O[C@H](CCN)c1ccccc1.O=C(O)C(=O)O
InChIKey: PPQGTHAGWWVLEX-XFULWGLBSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 286.76, ALogP 3.68, HBA 3, HBD 1, PSA 59.04, QED 0.91
Compound (SMILES): N#Cc1ccc(Cl)cc1S[C@H](CCN)c1ccccc1.O=C(O)/C=C/C(=O)O
InChIKey: HDHLQBIWVMHJAZ-WMQZXYHMSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 302.83, ALogP 4.39, HBA 3, HBD 1, PSA 49.81, QED 0.83
Compound (SMILES): CNCC[C@@H](Oc1cc(C(F)(F)F)ccc1C#N)c1ccccc1.Cl
InChIKey: XKEZEUVEUQSKDY-PKLMIRHRSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 334.34, ALogP 4.31, HBA 3, HBD 1, PSA 45.05, QED 0.86
Compound (SMILES): CNCC[C@@H](Oc1cc(OC)ccc1C#N)c1ccccc1.O=C(O)C(=O)O
InChIKey: FCJZJQBLFVEPPT-UNTBIKODSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 296.37, ALogP 3.3, HBA 4, HBD 1, PSA 54.28, QED 0.85
Compound (SMILES): CCC(CCNC)Oc1cc(Cl)ccc1C#N.Cl
InChIKey: ISUTYHCEBNDJBQ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 252.75, ALogP 2.98, HBA 3, HBD 1, PSA 45.05, QED 0.85
Compound (SMILES): N#Cc1cc(F)c(Cl)cc1O[C@H](CCN)c1ccccc1.O=C(O)C(=O)O
InChIKey: PAHRBTYOMQPLOY-XFULWGLBSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of iNOS in intact human DLD1 cells assessed as nitric oxide production
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 304.75, ALogP 3.82, HBA 3, HBD 1, PSA 59.04, QED 0.91
Compound (SMILES): Cc1ccc(C#N)c(S[C@H](CCN)c2ccccc2)n1.O=C(O)/C=C/C(=O)O
InChIKey: GXBAVPWCNHSDRH-WMQZXYHMSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 283.4, ALogP 3.44, HBA 4, HBD 1, PSA 62.7, QED 0.85
Compound (SMILES): N#Cc1ccc(C(F)(F)F)nc1O[C@H](CCN)c1ccno1.O=C(O)C(=O)O
InChIKey: UTNAGBHMGVWHTR-SBSPUUFOSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of iNOS in intact human DLD1 cells assessed as nitric oxide production
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 312.25, ALogP 2.43, HBA 6, HBD 1, PSA 97.96, QED 0.91
Compound (SMILES): Cn1c(CN2C(=O)CSc3ccc(C(F)(F)F)cc32)nnc1SCc1ccc(Cl)cc1
InChIKey: XCSRSXRUZPDJHS-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q923I7
Assay: Inhibition of mouse SGLT2 expressed in CHO cells assessed as inhibition of [14C]-alpha-methyl-D-glucopyranoside transport after 60 mins by scintillation counting
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 484.96, ALogP 5.42, HBA 6, HBD 0, PSA 51.02, QED 0.45
Compound (SMILES): CCCn1c(CCc2ccc(Cl)cc2)nnc1CN1C(=O)COc2c(Cl)cc(Cl)cc21
InChIKey: XMXPDOACJPQJLR-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]-alpha-methyl-D-glucopyranoside transport after 60 mins by scintillation counting in presence of 100% plasma
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 479.8, ALogP 5.36, HBA 5, HBD 0, PSA 60.25, QED 0.46
Compound (SMILES): O=C1COc2c(Cl)cc(Cl)cc2N1Cc1nnc(CCc2ccc(Cl)cc2)n1CCC(F)(F)F
InChIKey: SQEQQCICFNBUOP-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]-Glucose uptake using [14C]-methyl glucopyranoside after 60 mins by microbeta plate counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 533.77, ALogP 5.9, HBA 5, HBD 0, PSA 60.25, QED 0.38
Compound (SMILES): Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1
InChIKey: BUHNODQEWUMKMH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 490.61, ALogP 3.46, HBA 9, HBD 2, PSA 86.22, QED 0.52
Compound (SMILES): COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: WPTTVJLTNAWYAO-KPOXMGGZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: Inhibition of USP2 (unknown origin)
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 505.7, ALogP 6.38, HBA 5, HBD 0, PSA 84.23, QED 0.39
Compound (SMILES): Cc1nc(NCC#N)nc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIKey: MOYOOFRKRSCAKY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 372.39, ALogP 2.9, HBA 9, HBD 3, PSA 124.57, QED 0.46
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIKey: DQEGKWHMQYJUKR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 333.36, ALogP 2.55, HBA 8, HBD 3, PSA 114.77, QED 0.53
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3ccccc3)nc3ccccc32)n1
InChIKey: LMQMCAIBWQKCOB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 317.36, ALogP 2.84, HBA 7, HBD 2, PSA 94.54, QED 0.6
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3cc(O)cc(O)c3)nc3ccccc32)n1
InChIKey: ONHIMGKUIUZJBD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 349.35, ALogP 2.26, HBA 9, HBD 4, PSA 135, QED 0.44
Compound (SMILES): CC(C)N(CCO)Cc1csc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)n1
InChIKey: VCUDJYYRRWZBSA-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 448.03, ALogP 5.05, HBA 6, HBD 1, PSA 50.52, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)N2CC[C@@](O)(c3ccccc3)[C@@H]3CCCC[C@@H]32)cn1
InChIKey: MGJMAZRUTZKUAL-RZUBCFFCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat CB2 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 350.46, ALogP 3.68, HBA 3, HBD 1, PSA 53.43, QED 0.9
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)CC(=O)c1ccccc1S2
InChIKey: MUXFZBHBYYYLTH-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.36, ALogP 3.76, HBA 3, HBD 1, PSA 54.37, QED 0.92
Compound (SMILES): CCC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1
InChIKey: AYDXAULLCROVIT-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.34, ALogP 3.43, HBA 2, HBD 1, PSA 57.61, QED 0.94
Compound (SMILES): C=C(C)CNc1ccc(C(C)C(=O)O)cc1
InChIKey: FPHLBGOJWPEVME-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 219.28, ALogP 2.86, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): O=C1/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1
InChIKey: VIQSBJOMLQLAKC-ATJXCDBQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant SHP2 (262 to 532 amino acids) (unknown origin) incubated for 1 hr using 10 uM DiFMUP by DiFMUP assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 465.45, ALogP 3.06, HBA 8, HBD 2, PSA 154.57, QED 0.32
Compound (SMILES): CCOc1ccc(/N=C/C=C/c2ccccc2)c(O)c1
InChIKey: NZQXFWBMKVCOLP-PXYULHTISA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 267.33, ALogP 4.21, HBA 3, HBD 1, PSA 41.82, QED 0.82
Compound (SMILES): Cc1ccc(NNC2=C3N=NN=C3C=CC2=O)cc1
InChIKey: DVLOKJMHZLEYCZ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 253.27, ALogP 2.08, HBA 6, HBD 2, PSA 78.21, QED 0.64
Compound (SMILES): CCOC(=O)c1cnc2ccc(-c3cncc(NS(=O)(=O)c4ccccc4)c3)cn12
InChIKey: SEKOTFCHZNXZMM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human PI3Kgamma expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate by HTRF colorimetric assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 422.47, ALogP 3.37, HBA 7, HBD 1, PSA 102.66, QED 0.48
Compound (SMILES): Cc1nc(-c2cnc3ccc(-c4cncc(NS(=O)(=O)c5ccccc5)c4)cn23)no1
InChIKey: OLKGECFEMGIHJD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Binding affinity to PIK3CB by high-throughput binding assay
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 432.47, ALogP 3.56, HBA 8, HBD 1, PSA 115.28, QED 0.45
Compound (SMILES): CCN1[C@@H](C)[C@](O)(c2cccc(Cl)c2)OCC1(C)C
InChIKey: VNRFZHXTMQEXQW-XHDPSFHLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR in HEK293 cells assessed as inhibition of carbamylcholine-induced radiolabeled Rb ion efflux
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 283.8, ALogP 3, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): CCCN1[C@@H](C)[C@](O)(c2cccc(Cl)c2)OCC1(C)C
InChIKey: XNZHLLAIQAZMMY-BLLLJJGKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR in HEK293 cells assessed as inhibition of carbamylcholine-induced radiolabeled Rb ion efflux
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 297.83, ALogP 3.39, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1
InChIKey: GUXXEUUYCAYESJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4K beta
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 432.41, ALogP 5.2, HBA 5, HBD 1, PSA 73.8, QED 0.39
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCn2nccc2C1
InChIKey: UTFOVXIJDJSMKK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells after 60 mins
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 430.6, ALogP 4.79, HBA 4, HBD 1, PSA 50.16, QED 0.47
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCn2ncc(Cl)c2C1
InChIKey: DJUWRNXEJLCKJK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells after 60 mins
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 465.04, ALogP 5.44, HBA 4, HBD 1, PSA 50.16, QED 0.41
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCn2ncc(C=O)c2C1
InChIKey: LOJUPRHIDKSORB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells after 60 mins
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 458.61, ALogP 4.6, HBA 5, HBD 1, PSA 67.23, QED 0.34
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1Cc2cccn3ncc(c23)C1
InChIKey: LQCUFDIAPSFACZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells after 60 mins
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 466.63, ALogP 5.39, HBA 4, HBD 1, PSA 49.64, QED 0.32
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@H]1CCn2nccc2C1
InChIKey: UTFOVXIJDJSMKK-VWLOTQADSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2long receptor expressed in CHO cells assessed as induction of [3H]thymidine incorporation after 2 hrs
Measurement: EC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 430.6, ALogP 4.79, HBA 4, HBD 1, PSA 50.16, QED 0.47
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@@H]1CCn2nccc2C1
InChIKey: UTFOVXIJDJSMKK-RUZDIDTESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor S5.42A mutant expressed in HEK293 cells after 60 mins
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 430.6, ALogP 4.79, HBA 4, HBD 1, PSA 50.16, QED 0.47
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: SHVQHDKBUNJSTP-PEAOEFARSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b receptor expressed CHO cells assessed as induction of phospholipase C activity after 15 mins by inositol phosphate accumulation assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1027.24
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCNC(=O)c2ccccc2N)C(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: IIIHGTMRSVLZBO-NKUVHBIJSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b receptor expressed CHO cells assessed as induction of phospholipase C activity after 15 mins by inositol phosphate accumulation assay
Measurement: EC50 = 2.48 nM (pChEMBL 8.609999656677246)
Descriptors: MW 1146.36
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCNC(=O)c2ccc(-c3c4ccc(=N)c(S(=O)(=O)O)c-4oc4c(S(=O)(=O)[O-])c(N)ccc34)c(C(=O)[O-])c2)C(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O.[Li+].[Li+]
InChIKey: YMHAKXNSUTUDIO-NXAWWMPUSA-L
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b receptor expressed CHO cells assessed as induction of phospholipase C activity after 15 mins by inositol phosphate accumulation assay
Measurement: EC50 = 6.93 nM (pChEMBL 8.15999984741211)
Descriptors: MW 1543.7
Compound (SMILES): COc1ccc(-c2c(C)c(C(=O)NC3(C#N)CCOCC3)nn2-c2ccccc2Br)cc1
InChIKey: ZVRXOXFSMYJETP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5HT1D receptor by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 495.38, ALogP 4.42, HBA 6, HBD 1, PSA 89.17, QED 0.57
Compound (SMILES): COc1ccc(-c2c(C)c(C(=O)NC3(C#N)CCCCC3)nn2-c2ccccc2Br)cc1
InChIKey: VCKIDQVWSDVZCZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5HT1D receptor by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 493.41, ALogP 5.58, HBA 5, HBD 1, PSA 79.94, QED 0.5
Compound (SMILES): C[C@H]1COCCN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: WNVXQKKSIHKYCX-VIFPVBQESA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.38, ALogP 1.41, HBA 7, HBD 3, PSA 118.97, QED 0.65
Compound (SMILES): CC[C@@H]1COCCN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: NOAWVMJDSNKUAH-LLVKDONJSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.4, ALogP 1.8, HBA 7, HBD 3, PSA 118.97, QED 0.67
Compound (SMILES): CC(C)[C@@H]1COCCN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: GMHWZMRUVIRLHT-HNNXBMFYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.43, ALogP 2.05, HBA 7, HBD 3, PSA 118.97, QED 0.66
Compound (SMILES): C[C@@H]1CCCCN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: XWODEDHTMYVLNJ-SNVBAGLBSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.4, ALogP 2.56, HBA 6, HBD 3, PSA 109.74, QED 0.67