lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C(C)CN(CCN(Cc1cncn1C)c1ccc(C#N)cc1)S(=O)(=O)c1cn(C)cn1
InChIKey: SVHNBCYOOFGBDY-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 453.57, ALogP 2.3, HBA 8, HBD 0, PSA 100.05, QED 0.44
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CC2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIKey: NYTPJJDEMIZHPE-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 596.76, ALogP 3.37, HBA 10, HBD 0, PSA 129.59, QED 0.35
Compound (SMILES): CC(=O)Nc1ccc(OP(=O)(Oc2ccc(NC(C)=O)cc2)C(Cc2ccc(NC(=N)N)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)OCc2ccccc2)cc1
InChIKey: HYEXCVYTGASYJN-BIUOCNEMSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of recombinant tPA
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 816.81, ALogP 4.04, HBA 11, HBD 9, PSA 272.39, QED 0.04
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(N2Cc3cccnc3NC2=O)CC1
InChIKey: DIUPIPJGFBZPQQ-SANMLTNESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 591.59, ALogP 4.38, HBA 5, HBD 2, PSA 110.24, QED 0.47
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(N2Cc3ccncc3NC2=O)CC1
InChIKey: VVNUSRVWEZRZFD-SANMLTNESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 591.59, ALogP 4.38, HBA 5, HBD 2, PSA 110.24, QED 0.47
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(N2Cc3cnccc3NC2=O)CC1
InChIKey: VINJYNHLDRNZMN-SANMLTNESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 591.59, ALogP 4.38, HBA 5, HBD 2, PSA 110.24, QED 0.47
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(N2Cc3ncccc3NC2=O)CC1
InChIKey: LLZSWYVZJCATSU-SANMLTNESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 1837 nM (pChEMBL 5.739999771118164)
Descriptors: MW 591.59, ALogP 4.38, HBA 5, HBD 2, PSA 110.24, QED 0.47
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2cc(-c3ccccc3)nc2O)CC1
InChIKey: KMLVQOQLSSCFSQ-NDEPHWFRSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 602.62, ALogP 5.37, HBA 6, HBD 2, PSA 103.06, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(N)ncc2c1
InChIKey: YEIASMOUYNOXGA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF kinase assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 422.41, ALogP 5.46, HBA 4, HBD 2, PSA 80.9, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(NCCN3CCCCC3)ncc2c1
InChIKey: NSOPDMYYXBLFIE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF kinase assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 547.63, ALogP 7.08, HBA 5, HBD 2, PSA 70.15, QED 0.26
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(S(=O)(=O)C(C)C(=O)NN)cc1Cl
InChIKey: DFCXRMYRCMOJDP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration assay
Measurement: Ki = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 355.83, ALogP -0.55, HBA 6, HBD 3, PSA 149.42, QED 0.37
Compound (SMILES): Cn1cncc1CN(CCN(Cc1ccccc1)S(=O)(=O)c1ccccc1)c1ccc(C#N)cc1
InChIKey: OHMYEZKFMQAYKQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of rat PFT
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 485.61, ALogP 4.19, HBA 6, HBD 0, PSA 82.23, QED 0.34
Compound (SMILES): C=C(Br)CN(CCN(Cc1cncn1C)c1ccc(C#N)cc1)S(=O)(=O)c1cn(C)cn1
InChIKey: SLBPKEUBXIAUGD-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 518.44, ALogP 2.63, HBA 8, HBD 0, PSA 100.05, QED 0.41
Compound (SMILES): O=C(CN1CCSC[C@H](NC(=O)c2ccccc2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: OTVQTWYYKNLZPO-TVJRNMROSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of Caspase 8
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 407.45, ALogP -0.89, HBA 7, HBD 3, PSA 125.04, QED 0.54
Compound (SMILES): O=C(CN1CCSC[C@H](NC(=O)c2cccc(C(F)(F)F)c2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: YUXQWIXGDUGSLM-TVJRNMROSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of Caspase 8
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.45, ALogP 0.13, HBA 7, HBD 3, PSA 125.04, QED 0.52
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(Br)cc2)Cc2ccccn2)c1
InChIKey: WJNQCZYLIZZQGJ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of rat PFT
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 544.48, ALogP 3.21, HBA 8, HBD 0, PSA 89.15, QED 0.3
Compound (SMILES): COc1cc(Br)c(OC)c2c1C(CN)CC2
InChIKey: HCLPGYNQMVSQIM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of (+/-)-[125I]DOI from rat cloned 5HT2A receptor
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 286.17, ALogP 2.45, HBA 3, HBD 1, PSA 44.48, QED 0.93
Compound (SMILES): COc1cc(Br)c2c3c1[C@@H](CN)CCC[C@@H]3CO2
InChIKey: IKKCIFAOANLPEY-RKDXNWHRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of (+/-)-[125I]DOI from rat cloned 5HT2A receptor
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 312.21, ALogP 3.16, HBA 3, HBD 1, PSA 44.48, QED 0.91
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(C(F)(F)F)c5)cc4)c3c2)o1
InChIKey: AERGSELXAOHCKG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of ErbB1
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 596.63, ALogP 6.37, HBA 8, HBD 2, PSA 106.35, QED 0.17
Compound (SMILES): COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCCN1CCCC1
InChIKey: MWULMTACIBZPGN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in HEK293 cells assessed as inhibition of MCH-stimulated Ca2+ influx preincubated for 120 mins followed by MCH challenge by FLIPR assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 482.01, ALogP 5.25, HBA 7, HBD 0, PSA 56.59, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(NCCN3CCCC3)ncc2c1
InChIKey: RKNYQDPVAHZMFZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF kinase assay
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 533.6, ALogP 6.69, HBA 5, HBD 2, PSA 70.15, QED 0.28
Compound (SMILES): Cn1cncc1CN(CCN(Cc1ccccc1)S(=O)(=O)c1cccs1)c1ccc(C#N)cc1
InChIKey: YJNGMDBYFVYMGU-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 491.64, ALogP 4.25, HBA 7, HBD 0, PSA 82.23, QED 0.33
Compound (SMILES): Cn1cncc1CN(CCN(Cc1ccccc1)S(=O)(=O)c1ccccn1)c1ccc(C#N)cc1
InChIKey: HAVQUHAYFMIFJN-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 486.6, ALogP 3.58, HBA 7, HBD 0, PSA 95.12, QED 0.34
Compound (SMILES): O=C(CN1CCSC[C@H](NC(=O)c2cc3ccccc3s2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: KXHIZTNAACKCQA-CFLSSUJWSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of Caspase 8
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 463.54, ALogP 0.33, HBA 8, HBD 3, PSA 125.04, QED 0.55
Compound (SMILES): O=C(CN1CCSC[C@H](NC(=O)c2nccc3ccccc23)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: ORXAJYCJPXWIQD-CJUKTHODSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of Caspase 8
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 458.5, ALogP -0.34, HBA 8, HBD 3, PSA 137.93, QED 0.52
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(Br)c5)cc4)c3c2)o1
InChIKey: HMLZGBGVRSDTPO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of ErbB1
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 607.53, ALogP 6.11, HBA 8, HBD 2, PSA 106.35, QED 0.17
Compound (SMILES): CNc1ncc2cc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)ccc2n1
InChIKey: FNYWVPCDXNSWSG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF kinase assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 436.44, ALogP 5.92, HBA 4, HBD 2, PSA 66.91, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(NC3CCN(C)CC3)ncc2c1
InChIKey: GSUDSWBWGLGBGN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF kinase assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 533.6, ALogP 6.69, HBA 5, HBD 2, PSA 70.15, QED 0.3
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5ccccc5)c(Cl)c4)c3c2)o1
InChIKey: HTIFVTQSFKUCDX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of ErbB1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 563.08, ALogP 6, HBA 8, HBD 2, PSA 106.35, QED 0.19
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl
InChIKey: NOXPSSYCVQVISK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 < 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 425.7, ALogP 5.48, HBA 4, HBD 1, PSA 64.35, QED 0.57
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CC[C@H](O)C2(C)C
InChIKey: PTDUBPDLRWKSBQ-ZDUSSCGKSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate and measured after 15 mins
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 310.35, ALogP 3.22, HBA 4, HBD 1, PSA 67.51, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(Nc3ccccc3)ncc2c1
InChIKey: JRNCQPTXPIPDSZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF kinase assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 512.54, ALogP 7.93, HBA 4, HBD 2, PSA 66.91, QED 0.25
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CC2CCN(c3ncccn3)CC2)c1
InChIKey: UAEKHSFNVUOOPP-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 574.72, ALogP 2.43, HBA 11, HBD 0, PSA 129.07, QED 0.27
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5ccccc5)c(Br)c4)c3c2)o1
InChIKey: RRURVOSFXQLYQR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of ErbB1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 607.53, ALogP 6.11, HBA 8, HBD 2, PSA 106.35, QED 0.17
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Cl)ccc1OCc1ccc(F)cc1F
InChIKey: QKJIBLFMNWAEPG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 < 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 392.79, ALogP 4.45, HBA 4, HBD 1, PSA 64.35, QED 0.67
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)CO
InChIKey: XDUXBBDRILEIEZ-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS-CoV PLpro expressed in Escherichia coli BL21 (DE3) using Arg-Leu-Arg-Gly-Gly-AMC as substrate preincubated for 30 mins by fluorescence assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 310.35, ALogP 3.22, HBA 4, HBD 1, PSA 67.51, QED 0.82
Compound (SMILES): COc1cc(Br)c2c3c1[C@H](CN)CCC[C@@H]3CO2
InChIKey: IKKCIFAOANLPEY-DTWKUNHWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of (+/-)-[125I]DOI from rat cloned 5HT2A receptor
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 312.21, ALogP 3.16, HBA 3, HBD 1, PSA 44.48, QED 0.91
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2c[nH]cn2)c2ccc(Br)cc2)Cc2ccccc2)c1
InChIKey: MZHRISKTSSXGIP-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 529.46, ALogP 3.8, HBA 6, HBD 1, PSA 87.12, QED 0.34
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(Br)cc2)Cc2ccccc2)c1
InChIKey: IJCDWDJDJPZXSX-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of rat PFT
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 543.49, ALogP 3.81, HBA 7, HBD 0, PSA 76.26, QED 0.3
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)c1ccccc1)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: KLTHRFBUGAHCDB-SWNFZKLOSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of recombinant tPA
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 708.73, ALogP 3.17, HBA 9, HBD 7, PSA 222.03, QED 0.05
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: BXSDRFZOPSIGSI-XPKRSZDKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 722.76, ALogP 3.31, HBA 9, HBD 7, PSA 222.03, QED 0.05
Compound (SMILES): Cc1ccccc1CN(CCN(Cc1cncn1C)c1ccc(C#N)cc1)S(=O)(=O)c1cn(C)cn1
InChIKey: YHWHZGNJXZQUQM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of rat PFT
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 503.63, ALogP 3.23, HBA 8, HBD 0, PSA 100.05, QED 0.33
Compound (SMILES): Cc1cccc(CN(CCN(Cc2cncn2C)c2ccc(C#N)cc2)S(=O)(=O)c2cn(C)cn2)c1
InChIKey: UXBVMEPFELTEOC-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 503.63, ALogP 3.23, HBA 8, HBD 0, PSA 100.05, QED 0.33
Compound (SMILES): COc1cc(Nc2ncnc3ccc(-c4ccc(CNCCS(C)(=O)=O)o4)cc23)ccc1OCc1cccc(F)c1
InChIKey: CJGPKVRBUPRPTR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of ErbB1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 576.65, ALogP 5.49, HBA 9, HBD 2, PSA 115.58, QED 0.19
Compound (SMILES): COc1cc(-n2cnc3cc(-c4ccccc4)sc3c2=O)ccc1OCCN1CCCC1
InChIKey: IVRCHBYBKXRNIC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of radiolabeled iodo-MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 447.56, ALogP 4.6, HBA 7, HBD 0, PSA 56.59, QED 0.41
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1ccccc1OCc1ccc(Cl)cc1Cl
InChIKey: FMMTUUVZYIMDSX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 < 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 391.25, ALogP 4.82, HBA 4, HBD 1, PSA 64.35, QED 0.65
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(F)ccc1OCc1ccc(Cl)cc1Cl
InChIKey: QRFDDPNDFABLRQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 409.24, ALogP 4.96, HBA 4, HBD 1, PSA 64.35, QED 0.63
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N2CCCC2)c(Cl)cc1SSc1cc(Cl)c(C(=O)N2CCCC2)cc1S(N)(=O)=O
InChIKey: ODZBENYWAVMYME-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration assay
Measurement: Ki = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 639.63, ALogP 3.56, HBA 8, HBD 2, PSA 160.94, QED 0.44
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N2CCCC2)c(Cl)cc1S
InChIKey: ZUEWEISLZAHQML-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration assay
Measurement: Ki = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 320.82, ALogP 1.51, HBA 4, HBD 2, PSA 80.47, QED 0.81
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(Cl)cc1SSc1cc(Cl)c(C(=O)NCc2ccccc2)cc1S(N)(=O)=O
InChIKey: OOFZWRMOKSACHV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned CA9 catalytic domain by CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 711.7, ALogP 4.95, HBA 8, HBD 4, PSA 178.52, QED 0.16
Compound (SMILES): CS(=O)(=O)CCN(Cc1ccccc1)Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: NVTIQCRSEMKCEN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of ErbB1
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 671.19, ALogP 8.05, HBA 8, HBD 1, PSA 97.56, QED 0.13
Compound (SMILES): [O-][S+]1CCN(Cc2ccc(-c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(C(F)(F)F)c5)c4c3)o2)CC1
InChIKey: JZWRJCKVZCYRLF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of ErbB1
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 610.63, ALogP 6.93, HBA 7, HBD 1, PSA 86.48, QED 0.15
Compound (SMILES): Cc1ccccc1CN(CCN(Cc1cncn1C)c1ccc(-c2ccccc2)cc1)S(=O)(=O)c1cn(C)cn1
InChIKey: CAZKPPOQQJGGBL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of rat PFT
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 554.72, ALogP 5.03, HBA 7, HBD 0, PSA 76.26, QED 0.23
Compound (SMILES): CCSc1sc(C(=O)O)c(-c2ccc(C(C)(C)C)cc2)c1C#N
InChIKey: LSWMOVQGPCMETM-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity against human GLUR4 flop expressed in HEK293 cells assessed as glutamate-stimulated calcium influx by FLIPR assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 345.49, ALogP 5.39, HBA 4, HBD 1, PSA 61.09, QED 0.75
Compound (SMILES): CCCSc1sc(C(=O)O)c(-c2ccc(C(C)(C)C)cc2)c1C#N
InChIKey: HQHWQUUGOSGZGE-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity against human GLUR4 flop expressed in HEK293 cells assessed as glutamate-stimulated calcium influx by FLIPR assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 359.52, ALogP 5.78, HBA 4, HBD 1, PSA 61.09, QED 0.69
Compound (SMILES): CC(C)Sc1sc(C(=O)O)c(-c2ccc(C(C)(C)C)cc2)c1C#N
InChIKey: NLGSWJFLPVIVOK-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity against human GLUR4 flop expressed in HEK293 cells assessed as glutamate-stimulated calcium influx by FLIPR assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 359.52, ALogP 5.78, HBA 4, HBD 1, PSA 61.09, QED 0.7
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](NCCCC5CCCCC5)C4)C3)cc2)c(C)c1
InChIKey: NGDGQTMKTNRUAM-IHLOFXLRSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by competitive binding assay
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 560.78, ALogP 5.96, HBA 4, HBD 1, PSA 65.12, QED 0.38
Compound (SMILES): CN(C)Cc1cnc2c(CNC(=O)c3ccc(-c4ccc(F)cc4)nc3)cccc2c1
InChIKey: VKMCZNFXCGAVGY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor
Measurement: IC50 = 10321 nM (pChEMBL 4.989999771118164)
Descriptors: MW 414.48, ALogP 4.43, HBA 4, HBD 1, PSA 58.12, QED 0.51
Compound (SMILES): N#CC1(C(=O)Nc2ccc3[nH]c(-c4ccc(NC(=O)c5ccccc5Cl)cc4)nc3c2)CC1
InChIKey: HMLGLKCTOQYTPQ-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: Agonist activity at NR2E3 by beta lactamase transactivation assay
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 455.91, ALogP 5.38, HBA 4, HBD 3, PSA 110.67, QED 0.37
Compound (SMILES): NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: WBHIZNRNVFOZMJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 351.49, ALogP 3.08, HBA 3, HBD 1, PSA 49.57, QED 0.83
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)O[C@@H]1CCOC1
InChIKey: ZWWCAZDZUZLYET-DQLDELGASA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 501.55, ALogP 4.36, HBA 6, HBD 3, PSA 97.92, QED 0.44
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCOCC1
InChIKey: JBUDNBVFEGSCNW-JTSKRJEESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 499.57, ALogP 4.38, HBA 5, HBD 3, PSA 88.69, QED 0.44
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC(C)(C)C)NC(=O)N1CCOCC1
InChIKey: MCMLWTOYLYDICJ-YJBOKZPZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 474.52, ALogP 3.35, HBA 5, HBD 3, PSA 91.93, QED 0.54
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1ncc(-c2ncccc2C(F)(F)F)cn1
InChIKey: FCWQEAGWGADNJZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 412.29, ALogP 4.83, HBA 4, HBD 1, PSA 67.77, QED 0.63
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(F)(F)F)cc2)ccc1-c1ncccc1C
InChIKey: MCAMXEHOSSNVKP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 370.37, ALogP 5.64, HBA 2, HBD 1, PSA 41.99, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(-c2c(C(=O)O)sc(Sc3ccccc3)c2C#N)cc1
InChIKey: JLFJLXRTPQFYQU-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity against human GLUR4 flop expressed in HEK293 cells assessed as glutamate-stimulated calcium influx by FLIPR assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 393.53, ALogP 6.43, HBA 4, HBD 1, PSA 61.09, QED 0.55
Compound (SMILES): C[S+]([O-])c1sc(C(=O)O)c(-c2ccc(C(C)(C)C)cc2)c1C#N
InChIKey: CTOMJEIBBNGGHQ-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity against human GLUR4 flop expressed in HEK293 cells assessed as glutamate-stimulated calcium influx by FLIPR assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 347.46, ALogP 4.02, HBA 4, HBD 1, PSA 84.15, QED 0.85
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](NCCCC5CCCCC5)C4)C3)cc2)cc1
InChIKey: BKJYQQRANKWXBS-ZWXJPIIXSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by competitive binding assay
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 544.78, ALogP 6.21, HBA 3, HBD 1, PSA 55.89, QED 0.38
Compound (SMILES): O=C(Nc1ccc(-c2nc3cc(NC(=O)C4(c5ccccc5)CC4)ccc3[nH]2)cc1)c1ccccc1Cl
InChIKey: LOHXCMOSJQRMDT-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: Agonist activity at NR2E3 by luciferase NCOR release assay in CHO cells
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 506.99, ALogP 6.81, HBA 3, HBD 3, PSA 86.88, QED 0.24
Compound (SMILES): COc1cc2ncnc(Nc3cc(Cl)ccc3F)c2cc1OCCCN1CCOCC1
InChIKey: DUCBKFANLUPMGX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity against EGF-stimulated KB cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 446.91, ALogP 4.28, HBA 7, HBD 1, PSA 68.74, QED 0.52
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OCC1CCN(C)CC1
InChIKey: HIOMOLUQMPMYMG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity against EGF-stimulated KB cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 430.91, ALogP 4.9, HBA 6, HBD 1, PSA 59.51, QED 0.6
Compound (SMILES): CC(=O)NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: BDDHGMFOOKYNHZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 393.53, ALogP 3.25, HBA 3, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): CCC(=O)NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: WYIBCWLEEYFLPE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 407.56, ALogP 3.64, HBA 3, HBD 1, PSA 52.65, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(-c3ncccc3-c3ncc[nH]3)cc2)cc1
InChIKey: XAWHURBFIHGSPH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 = 694 nM (pChEMBL 6.159999847412109)
Descriptors: MW 396.49, ALogP 5.69, HBA 3, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): Cc1nnc(-c2cccnc2-c2ccc(C(=O)Nc3ccc(C(C)(C)C)cc3)cc2)o1
InChIKey: NROSMDXNTIGNJU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 412.49, ALogP 5.66, HBA 5, HBD 1, PSA 80.91, QED 0.47
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCC1)NC(=O)N1CCOCC1
InChIKey: FACZKPNWAPPTMQ-JXFKEZNVSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 486.54, ALogP 3.49, HBA 5, HBD 3, PSA 91.93, QED 0.5
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CSCc1ccccc1)NC(=O)N1CCOCC1
InChIKey: RFIOGZCCMRDOHV-AVRDEDQJSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 540.61, ALogP 3.85, HBA 6, HBD 3, PSA 91.93, QED 0.4
Compound (SMILES): Cc1cc(-c2ncccc2C)ccc1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: OTZGGIPJOIZPDC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 370.37, ALogP 5.64, HBA 2, HBD 1, PSA 41.99, QED 0.65
Compound (SMILES): Cc1cccnc1-c1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cn1
InChIKey: BSJRECXNWDHHRL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 357.33, ALogP 4.72, HBA 3, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): CN1[C@H](C[C@@H](O)c2ccccc2)CCC[C@@H]1/C=C/c1ccccc1
InChIKey: IKYXUFYHDWVXST-LRGONLHBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at DAT in rat striatal synaptosomes
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 321.46, ALogP 4.68, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): O=C(Nc1ccc(-c2nc3cc(NC(=O)C4CCCC4)ccc3[nH]2)cc1)c1ccccc1Cl
InChIKey: SVNZONKBEHMWAA-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: Agonist activity at NR2E3 by beta lactamase transactivation assay
Measurement: EC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 458.95, ALogP 6.26, HBA 3, HBD 3, PSA 86.88, QED 0.33
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc2[nH]c(-c3ccc(NC(=O)c4ccccc4Cl)cc3)nc2c1
InChIKey: WPWODYUMTXQMLE-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: Agonist activity at NR2E3 by beta lactamase transactivation assay
Measurement: EC50 = 6270 nM (pChEMBL 5.199999809265137)
Descriptors: MW 446.94, ALogP 6.12, HBA 3, HBD 3, PSA 86.88, QED 0.35
Compound (SMILES): COc1cc2c(cc1OC)Oc1ncnc(Nc3cccc(C)c3)c1NC2
InChIKey: KTEORODSZODNSV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in DiFi cells by ELISA
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 364.4, ALogP 4.26, HBA 7, HBD 2, PSA 77.53, QED 0.72
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCN(C)CC1
InChIKey: PUGRPTFZBHHZPM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity against EGF-stimulated KB cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 416.88, ALogP 4.65, HBA 6, HBD 1, PSA 59.51, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)Oc1ncnc(Oc3cccc(Br)c3)c1N(C)C2
InChIKey: AABTVDZTFBSBKN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in DiFi cells by ELISA
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 444.29, ALogP 4.79, HBA 7, HBD 0, PSA 65.94, QED 0.57
Compound (SMILES): COc1cc2c(cc1OC)Oc1ncnc(Oc3cccc(Cl)c3F)c1NC2
InChIKey: IXNFMKXZJYIECU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR measured as pGAT-biotin peptide phosphorylation by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.8, ALogP 4.8, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2c(O)nc3c(F)cccc32)CC1
InChIKey: NTTGYCYQYBFXIU-SANMLTNESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 594.57, ALogP 5, HBA 6, HBD 2, PSA 103.06, QED 0.32
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2c(O)nc3c(Cl)cccc32)CC1
InChIKey: CNTHOEWPBZJQQV-SANMLTNESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 611.02, ALogP 5.51, HBA 6, HBD 2, PSA 103.06, QED 0.32
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CS(=O)(=O)Cc1ccccc1)NC(=O)N1CCOCC1
InChIKey: LIOLGHUQUQDMDF-AVRDEDQJSA-N
Target: Pro-cathepsin H (SINGLE PROTEIN), Homo sapiens
UniProt: P09668
Assay: Inhibition of cathepsin H
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 572.61, ALogP 2.53, HBA 7, HBD 3, PSA 126.07, QED 0.38
Compound (SMILES): C[C@@H](CN1CCc2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
InChIKey: WMOMSFMNBOGEPA-AVRDEDQJSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 460.59, ALogP 3.07, HBA 4, HBD 2, PSA 73.91, QED 0.66
Compound (SMILES): Cc1cccnc1-c1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)nc1
InChIKey: CHYIZTPVESQVRD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 = 1583 nM (pChEMBL 5.800000190734863)
Descriptors: MW 357.33, ALogP 4.72, HBA 3, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: XLFHOYFYEWSAKV-OKFGKCNJSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NOC from human ORL1 receptor expressed in HEK293 cells
Measurement: IC50 = 0.789 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1604.93
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)CNC(=O)CNC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: FJZYPQNKFGDFEG-NWGZXSTASA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NOC from human ORL1 receptor expressed in HEK293 cells
Measurement: IC50 = 0.0803 nM (pChEMBL 10.100000381469727)
Descriptors: MW 1848.15
Compound (SMILES): CN1[C@H](CCc2ccccc2)CCC[C@@H]1C[C@H](O)c1ccccc1
InChIKey: MUSFCRGEWKAWEE-BDTNDASRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]NIC binding to alpha-4-beta-2 nAChR in rat brain membrane
Measurement: Ki = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 323.48, ALogP 4.6, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CN1[C@@H](CCc2ccccc2)CCC[C@H]1C[C@@H](O)c1ccccc1
InChIKey: MUSFCRGEWKAWEE-BHIFYINESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at DAT in rat striatal synaptosomes
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 323.48, ALogP 4.6, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CN(C)c1ccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)cc1
InChIKey: VSRQARFUSCWMHO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 400.25, ALogP 3.41, HBA 5, HBD 2, PSA 87.07, QED 0.77
Compound (SMILES): O=C(Nc1ccc(-c2nc3cc(NC(=O)[C@@H]4C[C@H]4F)ccc3[nH]2)cc1)c1ccccc1Cl
InChIKey: HRROEMZOJHVNNJ-IEBWSBKVSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: Agonist activity at NR2E3 by beta lactamase transactivation assay
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 448.89, ALogP 5.43, HBA 3, HBD 3, PSA 86.88, QED 0.38
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC1CCN(C)CC1
InChIKey: ZLQLCQDRTGSFPU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity against EGF-stimulated KB cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 430.91, ALogP 4.9, HBA 6, HBD 1, PSA 59.51, QED 0.6
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCN(C)CC1
InChIKey: AHPPMJNZFROCCT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity against EGF-stimulated KB cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 416.88, ALogP 4.65, HBA 6, HBD 1, PSA 59.51, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)Oc1ncnc(Oc3ccc(F)c(Cl)c3)c1N(C)C2
InChIKey: XGBKFOGRMBLNRB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR measured as pGAT-biotin peptide phosphorylation by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.82, ALogP 4.82, HBA 7, HBD 0, PSA 65.94, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)Oc1ncnc(Sc3cccc(Br)c3)c1NC2
InChIKey: HNHXWUPOJFGKIK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in DiFi cells by ELISA
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 446.33, ALogP 5.13, HBA 7, HBD 1, PSA 65.5, QED 0.56
Compound (SMILES): O=C(N[C@@H](CC1CCCCC1)C(=O)NCCNc1ccc(OC(F)(F)F)cc1)c1ccc(-c2cccc(F)c2)o1
InChIKey: QTNUFQXBWVAUMR-DEOSSOPVSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 561.58, ALogP 6.28, HBA 5, HBD 3, PSA 92.6, QED 0.19
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(-c3ncccc3-c3nnco3)cc2)cc1
InChIKey: DKJVSKJIDNFMOG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 398.47, ALogP 5.35, HBA 5, HBD 1, PSA 80.91, QED 0.5
Compound (SMILES): C[C@@H](CN1c2ccc(F)cc2CC1(C)C)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
InChIKey: JNAXFDJSLFWSBK-CVDCTZTESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 488.65, ALogP 3.85, HBA 4, HBD 2, PSA 73.91, QED 0.61
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(-c2ncccc2C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: WKRLUBSIUQTXGK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 455.31, ALogP 5.95, HBA 4, HBD 1, PSA 85.13, QED 0.3
Compound (SMILES): FC(F)(F)c1ccc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1
InChIKey: VTANGSDRFFLTSQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-activated human VR1 by FLIPR assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 434.34, ALogP 6.47, HBA 4, HBD 1, PSA 50.7, QED 0.38
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2c(O)nc3ccncc32)CC1
InChIKey: WLOBUUOGZCCTQX-VWLOTQADSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 1398 nM (pChEMBL 5.849999904632568)
Descriptors: MW 577.57, ALogP 4.26, HBA 7, HBD 2, PSA 115.95, QED 0.38
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2c(O)nc3cccnc32)CC1
InChIKey: HGIDPUYSTNKJRC-DEOSSOPVSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 1135 nM (pChEMBL 5.949999809265137)
Descriptors: MW 577.57, ALogP 4.26, HBA 7, HBD 2, PSA 115.95, QED 0.38
Compound (SMILES): NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
InChIKey: SYJXFKPQNSDJLI-HKEUSBCWSA-N
Target: Lecithin retinol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O95237
Assay: Compound tested in vitro for inhibition of translation using highly active Escherichia coli S30 and a plasmid containing a gene expressing truncated lecithin retinol acyltransferase
Measurement: IC50 = 38600 nM (pChEMBL 4.409999847412109)
Descriptors: MW 322.36, ALogP -5.12, HBA 10, HBD 8, PSA 203.46, QED 0.25
Compound (SMILES): CCN(CC)Cc1cnc2c(CNC(=O)c3ccc(-c4ccc(F)cc4)cc3)cccc2c1
InChIKey: NJDDKXJNJSUDSR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor
Measurement: IC50 = 4163 nM (pChEMBL 5.380000114440918)
Descriptors: MW 441.55, ALogP 5.81, HBA 3, HBD 1, PSA 45.23, QED 0.38
Compound (SMILES): O=C(NCc1cccc2cc(CN3CCOCC3)cnc12)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: CYGWVWRDYSVELO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor
Measurement: IC50 = 7467 nM (pChEMBL 5.130000114440918)
Descriptors: MW 455.53, ALogP 4.8, HBA 4, HBD 1, PSA 54.46, QED 0.45
Compound (SMILES): O=C(Nc1ccc2[nH]c(-c3ccc(NC(=O)c4cccnc4Cl)cc3)nc2c1)c1ccccc1Cl
InChIKey: YWJAPPQRDYDOGQ-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: Agonist activity at NR2E3 by beta lactamase transactivation assay
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 502.36, ALogP 6.44, HBA 4, HBD 3, PSA 99.77, QED 0.24
Compound (SMILES): O=C(Nc1ccc(-c2nc3cc(NC(=O)C4CC4)ccc3[nH]2)cc1)c1ccccc1Cl
InChIKey: URTBMZWXWYUQAM-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: Agonist activity at NR2E3 by beta lactamase transactivation assay
Measurement: EC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 430.9, ALogP 5.48, HBA 3, HBD 3, PSA 86.88, QED 0.39
Compound (SMILES): O=C(Nc1ccc(-c2nc3cc(NC(=O)C4CC4(F)F)ccc3[nH]2)cc1)c1ccccc1Cl
InChIKey: YYBRDJACMSSFST-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: Agonist activity at NR2E3 by beta lactamase transactivation assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 466.88, ALogP 5.73, HBA 3, HBD 3, PSA 86.88, QED 0.35
Compound (SMILES): CC1(C(=O)Nc2ccc3[nH]c(-c4ccc(NC(=O)c5ccccc5Cl)cc4)nc3c2)CC1
InChIKey: LBRNGTYCTDCBDI-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: Agonist activity at NR2E3 by beta lactamase transactivation assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 444.92, ALogP 5.87, HBA 3, HBD 3, PSA 86.88, QED 0.36
Compound (SMILES): COc1cc2c(cc1OC)Oc1ncnc(Sc3cccc(Cl)c3)c1NC2
InChIKey: XBLXPOWFZJHBPD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in DiFi cells by ELISA
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 401.88, ALogP 5.02, HBA 7, HBD 1, PSA 65.5, QED 0.62
Compound (SMILES): O=C(N[C@@H](CC1CCCCC1)C(=O)NCCNc1ccc(OC(F)(F)F)cc1)c1cc2ccccc2o1
InChIKey: YPSBEFUVYHZKGP-QFIPXVFZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 517.55, ALogP 5.63, HBA 5, HBD 3, PSA 92.6, QED 0.3
Compound (SMILES): O=C(N[C@@H](CC1CCCCC1)C(=O)NCCNc1ccc(OC(F)(F)F)cc1)c1ccco1
InChIKey: ICZBEHKZUOAGHK-IBGZPJMESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 8810 nM (pChEMBL 5.050000190734863)
Descriptors: MW 467.49, ALogP 4.48, HBA 5, HBD 3, PSA 92.6, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(-c3ncccc3-c3nn[nH]n3)cc2)cc1
InChIKey: WDNYWJNULOVFPL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 398.47, ALogP 4.48, HBA 5, HBD 2, PSA 96.45, QED 0.53
Compound (SMILES): COc1cc(-c2ncccc2C(F)(F)F)ccc1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: MNKVJLVFFVQPNU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 = 1044 nM (pChEMBL 5.980000019073486)
Descriptors: MW 440.34, ALogP 6.05, HBA 3, HBD 1, PSA 51.22, QED 0.5
Compound (SMILES): CS(=O)(=O)N(c1cc(-c2ncccc2C(F)(F)F)ccc1C(=O)Nc1ccc(C(F)(F)F)cc1)S(C)(=O)=O
InChIKey: OUXVVTWXZXDLNA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 581.52, ALogP 4.76, HBA 6, HBD 1, PSA 113.51, QED 0.42