lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1cc(CN2CCCCC2)cc(OCCCN2CCC(Cc3c[nH]cn3)CC2)c1
InChIKey: KUGSTHBSRVWQKD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from guinea pig histamine H3 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 396.58, ALogP 4.12, HBA 4, HBD 1, PSA 44.39, QED 0.65
Compound (SMILES): CCCCNC(=O)N1Cc2n[nH]c(NC(=O)Cc3ccccc3F)c2C1
InChIKey: JRLCFYYHBUWFDK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibitory activity against Aurora A kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.41, ALogP 2.56, HBA 3, HBD 3, PSA 90.12, QED 0.69
Compound (SMILES): CCCC[C@@H](/C=N/NC(=O)SC(C)C)NC(=O)OC(C)(C)C
InChIKey: KZSQKJYLDIHGNF-SEJMYLSOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K in a fluorescence assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 331.48, ALogP 3.91, HBA 5, HBD 2, PSA 79.79, QED 0.55
Compound (SMILES): CCCC[C@@H](/C=N/NC(=O)CC(C)C)NC(=O)OC(C)(C)C
InChIKey: PHEROYXMJYDJAH-HNEYUBDGSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K in a fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 313.44, ALogP 3.22, HBA 4, HBD 2, PSA 79.79, QED 0.53
Compound (SMILES): C/C(CCN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1)=N/OCCN1CCOCC1
InChIKey: JCKNROOTXBQYOS-YXHYVMOGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H] labelled Substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 653.67, ALogP 5.69, HBA 6, HBD 1, PSA 73.4, QED 0.13
Compound (SMILES): C/C(CCN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1)=N/OCCCN1CCOCC1
InChIKey: UUPAVGLFLYUYFK-PPMPQVTDSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H] labelled Substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 667.7, ALogP 6.08, HBA 6, HBD 1, PSA 73.4, QED 0.12
Compound (SMILES): CCN(CC)CCNc1cc(C)c2cc(NC(=O)COc3ccc(OC(F)(F)F)cc3)ccc2n1
InChIKey: COJFBILINXZYET-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in CHO cell by WC assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 490.53, ALogP 5.21, HBA 6, HBD 2, PSA 75.72, QED 0.38
Compound (SMILES): Cc1cc(NCCN(C(C)C)C(C)C)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: BRLMAJCPKWNHCO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in CHO cell by WC assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 518.58, ALogP 5.99, HBA 6, HBD 2, PSA 75.72, QED 0.32
Compound (SMILES): c1nc(CC2CCN(CCCCOc3ccc(CN4CCCCC4)cc3)CC2)c[nH]1
InChIKey: GFQLYLSLAKDKBK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from guinea pig histamine H3 receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 410.61, ALogP 4.51, HBA 4, HBD 1, PSA 44.39, QED 0.59
Compound (SMILES): c1nc(CC2CCN(CCOc3ccc(CN4CCCCC4)cc3)CC2)c[nH]1
InChIKey: DPXKDWXDGFHQTD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from guinea pig histamine H3 receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 382.55, ALogP 3.73, HBA 4, HBD 1, PSA 44.39, QED 0.76
Compound (SMILES): Oc1nc(Nc2ccc3c(c2)CCC3)nc(O)c1CCCCOc1ccccc1
InChIKey: MPKRFPQLEXMVEM-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1P9
Assay: Inhibition of DNA polymerase3C from Staphylococcus aureus
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 391.47, ALogP 4.52, HBA 6, HBD 3, PSA 87.5, QED 0.49
Compound (SMILES): CO/N=C(/C)CN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1
InChIKey: ZYXOHIFOHNDXGD-VOKJVERTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H] labelled Substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 540.51, ALogP 5.6, HBA 4, HBD 1, PSA 60.93, QED 0.25
Compound (SMILES): NC(=O)C1CCN(Cc2ccc(OCCCN3CCC(Cc4c[nH]cn4)CC3)cc2)CC1
InChIKey: XRGYDLMRCYFETA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from guinea pig histamine H3 receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 439.6, ALogP 2.83, HBA 5, HBD 2, PSA 87.48, QED 0.56
Compound (SMILES): c1nc(CC2CCN(CCCOc3ccc(CN4CCC(N5CCCCC5)CC4)cc3)CC2)c[nH]1
InChIKey: SQFIOJAJQCWTDK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from guinea pig histamine H3 receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 479.71, ALogP 4.58, HBA 5, HBD 1, PSA 47.63, QED 0.51
Compound (SMILES): c1nc(CC2CCN(CCCOc3ccc(CCN4CCCCC4)cc3)CC2)c[nH]1
InChIKey: AVRAFEWQHRBGTM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from guinea pig histamine H3 receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 410.61, ALogP 4.16, HBA 4, HBD 1, PSA 44.39, QED 0.6
Compound (SMILES): c1nc(CC2CCN(CCCOc3ccc(N4CCNCC4)cc3)CC2)c[nH]1
InChIKey: FGECVSKXMKBAEP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from guinea pig histamine H3 receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 383.54, ALogP 2.54, HBA 5, HBD 2, PSA 56.42, QED 0.69
Compound (SMILES): CC(=O)N1Cc2n[nH]c(NC(=O)c3ccc(C#N)cc3)c2C1
InChIKey: INFKSNNETMNNPG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibitory activity against Aurora A kinase
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 295.3, ALogP 1.4, HBA 4, HBD 2, PSA 101.88, QED 0.87
Compound (SMILES): CC(=O)N1Cc2n[nH]c(NC(=O)c3cccc(F)c3)c2C1
InChIKey: OIGXEDXBMLAHJI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibitory activity against Aurora A kinase
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 288.28, ALogP 1.66, HBA 3, HBD 2, PSA 78.09, QED 0.88
Compound (SMILES): CCCC[C@@H](/C=N/NC(=O)c1ccccc1)NC(=O)OC(C)(C)C
InChIKey: MEVTUPXGAJYBLO-SJPXOZHESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K in a fluorescence assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 333.43, ALogP 3.49, HBA 4, HBD 2, PSA 79.79, QED 0.59
Compound (SMILES): C/C(CN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1)=N/OCCN
InChIKey: RXHOOMSRVGJWKW-MRWAXMPCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H] labelled Substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 569.55, ALogP 4.93, HBA 5, HBD 2, PSA 86.95, QED 0.17
Compound (SMILES): O=C1NC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccc(F)cc2)CN1C1CCNCC1
InChIKey: PCROSQUDZNGXBN-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-Sar-Met Substance P from recombinant human NK1 receptor in CHO cells
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 519.46, ALogP 5.05, HBA 3, HBD 2, PSA 53.6, QED 0.53
Compound (SMILES): CN1CCC(N2CC(COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)(c3ccc(F)cc3)NC2=O)CC1
InChIKey: JNFUTZSQRSWFOX-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-Sar-Met Substance P from recombinant human NK1 receptor in CHO cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 533.49, ALogP 5.39, HBA 3, HBD 1, PSA 44.81, QED 0.51
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(CC2=NOC(CN3CCOCC3)C2)C[C@H]1Cc1c[nH]c2ccccc12
InChIKey: JCNGFFPINBNJRH-DCWQJPKNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H] labelled Substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 637.62, ALogP 5.05, HBA 6, HBD 1, PSA 73.4, QED 0.37
Compound (SMILES): c1ncc(-c2ccc(OCCCN3CCC(Cc4c[nH]cn4)CC3)cc2)cn1
InChIKey: YACUUJXRNCVWCE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from guinea pig histamine H3 receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 377.49, ALogP 3.59, HBA 5, HBD 1, PSA 66.93, QED 0.61
Compound (SMILES): c1cnc(-c2ccc(OCCCN3CCC(Cc4c[nH]cn4)CC3)cc2)nc1
InChIKey: BMHSODPULYRVCH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from guinea pig histamine H3 receptor
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 377.49, ALogP 3.59, HBA 5, HBD 1, PSA 66.93, QED 0.61
Compound (SMILES): CCCC[C@@H](/C=N/NC(=O)C(F)(F)F)NC(=O)OC(C)(C)C
InChIKey: GIRLGOAOXNSBKP-PCYPHTAMSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K in a fluorescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 325.33, ALogP 2.73, HBA 4, HBD 2, PSA 79.79, QED 0.58
Compound (SMILES): CCCC[C@@H](/C=N/NC(=O)OC(C)C)NC(=O)OC(C)(C)C
InChIKey: FVZWOJHIRACXSX-SEJMYLSOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K in a fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 315.41, ALogP 3.19, HBA 5, HBD 2, PSA 89.02, QED 0.56
Compound (SMILES): CNCCO/N=C(/C)CN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1
InChIKey: BLRGEKISNDSGSY-XIDPYBFFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H] labelled Substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 583.58, ALogP 5.19, HBA 5, HBD 2, PSA 72.96, QED 0.16
Compound (SMILES): C/C(CCCN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1)=N/OCCN1CCOCC1
InChIKey: GVSFXLQJDMIWHM-PPMPQVTDSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H] labelled Substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 667.7, ALogP 6.08, HBA 6, HBD 1, PSA 73.4, QED 0.12
Compound (SMILES): C/C(CN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1)=N/OCCN(C)C
InChIKey: FCHBLJWTDQDKLL-PBHFAPSUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H] labelled Substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 597.6, ALogP 5.53, HBA 5, HBD 1, PSA 64.17, QED 0.15
Compound (SMILES): C/C(CN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1)=N/OCC(C)(C)N1CCOCC1
InChIKey: VBQVVZXNISQKJF-FIPWLEDMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H] labelled Substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 667.69, ALogP 6.08, HBA 6, HBD 1, PSA 73.4, QED 0.17
Compound (SMILES): CCCC[C@@H](/C=N/NC(=O)N1CCOCC1)NC(=O)O[C@H](Cc1ccccc1)C(C)C
InChIKey: ZQXYZTRTLGOBEJ-VGTLJJBHSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K in a fluorescence assay
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 432.57, ALogP 3.57, HBA 5, HBD 2, PSA 92.26, QED 0.44
Compound (SMILES): CCCC[C@@H](/C=N/NC(=O)N1CCc2ccccc21)NC(=O)OC1(Cc2ccccc2)CCCC1
InChIKey: CUBTWRAEDWNWHM-VSMOEHSHSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K in a fluorescence assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 476.62, ALogP 5.59, HBA 4, HBD 2, PSA 83.03, QED 0.37
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(Cc2cc(CN3CCOCC3)on2)C[C@H]1Cc1c[nH]c2ccccc12
InChIKey: VRTWFRRSCWHIJE-RUZDIDTESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H] labelled Substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 635.61, ALogP 5.6, HBA 6, HBD 1, PSA 77.84, QED 0.27
Compound (SMILES): CC(C)N(c1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(-c3ccccn3)cc2C(=O)O)c1F)C(C)C.O=C(O)C(F)(F)F
InChIKey: YRJONKMYLATBHE-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant FVIIa/TF complex
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 561.59, ALogP 6.61, HBA 7, HBD 3, PSA 134.65, QED 0.15
Compound (SMILES): c1cncc(-c2ccc(OCCCN3CCC(Cc4c[nH]cn4)CC3)cc2)c1
InChIKey: IKCITYWPEBNWPY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from guinea pig histamine H3 receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 376.5, ALogP 4.2, HBA 4, HBD 1, PSA 54.04, QED 0.6
Compound (SMILES): O=C(Nc1nccs1)N1CCC(Cc2c[nH]cn2)CC1
InChIKey: ALHXFIBBKDBVMN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonistic activity against histamine H3 receptor in guinea pig ileum
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 291.38, ALogP 2.35, HBA 4, HBD 2, PSA 73.91, QED 0.91
Compound (SMILES): COc1ccc(NC(=O)N2CCCN(C(=O)c3cccc(Cc4nnc(O)c5ccccc45)c3)CC2)cc1
InChIKey: SXPDWHYQPXJHIA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against PARP1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 511.58, ALogP 4.31, HBA 6, HBD 2, PSA 107.89, QED 0.41
Compound (SMILES): CN1CCCN(C(=O)c2cccc(Cc3nnc(O)c4ccccc34)c2)CC1
InChIKey: VBHQNBUGNQIIHH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against PARP1
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 376.46, ALogP 2.7, HBA 5, HBD 1, PSA 69.56, QED 0.76
Compound (SMILES): CCCC[C@@H](/C=N/NC(=O)N1CCCc2ccccc21)NC(=O)OC(C)(C)C
InChIKey: BEHFWCMFOMSYBI-HINJULBWSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K in a fluorescence assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 388.51, ALogP 4.22, HBA 4, HBD 2, PSA 83.03, QED 0.57
Compound (SMILES): CCCC[C@@H](/C=N/NC(=O)N1CCc2ccccc2C1)NC(=O)OC(C)(C)C
InChIKey: VIUQMXJVHBBQGQ-OVBDPADQSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K in a fluorescence assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 388.51, ALogP 3.82, HBA 4, HBD 2, PSA 83.03, QED 0.57
Compound (SMILES): CC(C)C[C@@H]([13CH]=O)NC(=O)OC(C)(C)C
InChIKey: RQSBRFZHUKLKNO-WQVCYBKOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K in a fluorescence assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 215.29, ALogP 2.12, HBA 3, HBD 1, PSA 55.4, QED 0.73
Compound (SMILES): O=C1NC[C@@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccc(F)cc2)N1
InChIKey: OEVUUUYSUGCHHG-QGZVFWFLSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-Sar-Met Substance P from recombinant human NK1 receptor in CHO cells
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 436.33, ALogP 4.59, HBA 2, HBD 2, PSA 50.36, QED 0.67
Compound (SMILES): O=C(CCN1CCC(Cc2c[nH]cn2)CC1)Nc1ccc(CN2CCCCC2)cc1
InChIKey: FAHXKNLVJXERKY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from guinea pig histamine H3 receptor
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 409.58, ALogP 3.68, HBA 4, HBD 2, PSA 64.26, QED 0.7
Compound (SMILES): CCN1CCCN(C(=O)c2cccc(Cc3nnc(O)c4ccccc34)c2)CC1
InChIKey: OBAAVMRKGBJFGT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against PARP1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 390.49, ALogP 3.09, HBA 5, HBD 1, PSA 69.56, QED 0.74
Compound (SMILES): O=C(c1cc(Cc2nnc(O)c3ccccc23)ccc1F)N1CCCN(CC2CC2)CC1
InChIKey: KXDRLFHCQVYWMZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against PARP1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 434.52, ALogP 3.62, HBA 5, HBD 1, PSA 69.56, QED 0.66
Compound (SMILES): CCCCNC(=O)N1Cc2n[nH]c(NC(=O)Cc3ccc(N4CCCC4)cc3)c2C1
InChIKey: IPWGWCRUNGLOHK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibitory activity against Aurora A kinase
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 410.52, ALogP 3.02, HBA 4, HBD 3, PSA 93.36, QED 0.61
Compound (SMILES): CCCCNC(=O)N1Cc2n[nH]c(NC(=O)Cc3ccc4ccccc4c3)c2C1
InChIKey: GRIBJJIZUIEJFG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibitory activity against Aurora A kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.48, ALogP 3.57, HBA 3, HBD 3, PSA 90.12, QED 0.56
Compound (SMILES): C[C@@H](OC[C@@]1(c2ccccc2)CNC(=O)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HGPMXNZOBKZRFR-KZULUSFZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-Sar-Met Substance P from recombinant human NK1 receptor in CHO cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 432.36, ALogP 5.01, HBA 2, HBD 2, PSA 50.36, QED 0.65
Compound (SMILES): C[C@@H](OC[C@@]1(c2ccc(F)cc2)CN(CC(N)=O)C(=O)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: YFVPYJYKDRXIGS-MPBGBICISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-Sar-Met Substance P from recombinant human NK1 receptor in CHO cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 507.41, ALogP 4.35, HBA 3, HBD 2, PSA 84.66, QED 0.55
Compound (SMILES): CC(C)N(c1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(-c3ccsc3)cc2C(=O)O)c1F)C(C)C.O=C(O)C(F)(F)F
InChIKey: AJPXAXHXABJUEI-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant FVIIa/TF complex
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 566.63, ALogP 7.28, HBA 7, HBD 3, PSA 121.76, QED 0.14
Compound (SMILES): CC(=O)N1Cc2n[nH]c(NC(=O)c3ccccc3)c2C1
InChIKey: QFUFUFXGHREKDQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibitory activity against Aurora A kinase
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 270.29, ALogP 1.52, HBA 3, HBD 2, PSA 78.09, QED 0.87
Compound (SMILES): CCCCNC(=O)N1Cc2n[nH]c(NC(=O)Cc3ccc(N4CCCC4=O)cc3)c2C1
InChIKey: ACXFBDRQBQFLGH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibitory activity against Aurora A kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.51, ALogP 2.54, HBA 4, HBD 3, PSA 110.43, QED 0.59
Compound (SMILES): CCCC[C@@H](/C=N/N=C(\S)NC(C)C)NC(=O)OC(C)(C)C
InChIKey: DJVXSGSEUWUOCI-SEJMYLSOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K in a fluorescence assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 330.5, ALogP 3.34, HBA 4, HBD 3, PSA 75.08, QED 0.29
Compound (SMILES): CC(C)C[C@@H](/[13CH]=N/NC(=O)N1CCOCC1)NC(=O)OC(C)(C)C
InChIKey: VFMBSMVGTMFNQZ-MQXBUBHUSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K in a fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 342.44, ALogP 1.95, HBA 5, HBD 2, PSA 92.26, QED 0.59
Compound (SMILES): Cc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)c3ccc(Oc4ccccc4)cc3)cc12
InChIKey: MUQXGLHKHJSSCE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of human MCH1 receptor by SPA assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 454.57, ALogP 5.59, HBA 5, HBD 1, PSA 57.7, QED 0.38
Compound (SMILES): CC(=O)N1Cc2n[nH]c(NC(=O)c3ccc(C)cc3)c2C1
InChIKey: AUBRDCSUKBUOFM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibitory activity against Aurora A kinase
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 284.32, ALogP 1.83, HBA 3, HBD 2, PSA 78.09, QED 0.88
Compound (SMILES): CC(=O)N1Cc2n[nH]c(NC(=O)c3ccc(F)cc3)c2C1
InChIKey: GVRXRJXTAJCHAP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibitory activity against Aurora A kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.28, ALogP 1.66, HBA 3, HBD 2, PSA 78.09, QED 0.88
Compound (SMILES): COc1ccc(C(=O)Nc2[nH]nc3c2CN(C(C)=O)C3)cc1
InChIKey: WKUZSVHNZTYTJG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibitory activity against Aurora A kinase
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 300.32, ALogP 1.53, HBA 4, HBD 2, PSA 87.32, QED 0.9
Compound (SMILES): C/C(CN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1)=N/OCCN1CCOCC1
InChIKey: DWEOLXKGGPUQCN-RTOHIFTRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H] labelled Substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 639.64, ALogP 5.3, HBA 6, HBD 1, PSA 73.4, QED 0.15
Compound (SMILES): C/C(CN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1)=N/OCCCN1CCOCC1
InChIKey: GOGKJDVLLWOPKW-YXHYVMOGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H] labelled Substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 653.67, ALogP 5.69, HBA 6, HBD 1, PSA 73.4, QED 0.13
Compound (SMILES): C[C@@H](NC(=O)c1cccnc1Oc1ccc(F)cc1)c1cccs1
InChIKey: LRQBXHMVEXEFBO-GFCCVEGCSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 342.4, ALogP 4.57, HBA 4, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): CCCC[C@@H](/C=N/NC(=O)N(C)C)NC(=O)OC(C)(C)C
InChIKey: WQVZBGTWSAAGAG-KBVGCWLLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K in a fluorescence assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 300.4, ALogP 2.33, HBA 4, HBD 2, PSA 83.03, QED 0.58
Compound (SMILES): CCCC[C@@H](/C=N/NC(=O)N(CC)CC)NC(=O)OC(C)(C)C
InChIKey: FIRCULQOTGHQIZ-VLURKWGBSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K in a fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 328.46, ALogP 3.11, HBA 4, HBD 2, PSA 83.03, QED 0.53
Compound (SMILES): CCCC[C@@H](/C=N/NC(=O)N1CCCC1)NC(=O)OC(C)(C)C
InChIKey: SPKPMLLMVWOADV-VLURKWGBSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K in a fluorescence assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 326.44, ALogP 2.86, HBA 4, HBD 2, PSA 83.03, QED 0.58
Compound (SMILES): Cc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)CCc3nc(-c4ccccc4)c(-c4ccccc4)o3)cc12
InChIKey: GDFNCIDUFIPIII-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of human MCH1 receptor by SPA assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 533.68, ALogP 6.43, HBA 6, HBD 1, PSA 74.5, QED 0.22
Compound (SMILES): CCCC[C@@H](/C=N/NC(=O)NCCC(=O)OCC)NC(=O)OC(C)(C)C
InChIKey: OHOFYWXYIXWBSC-HCZVKUGISA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K in a fluorescence assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 372.47, ALogP 2.31, HBA 6, HBD 3, PSA 118.12, QED 0.31
Compound (SMILES): CCCC[C@@H](/C=N/NC(=O)N(C)CCc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: VJRODIYYWAVPJD-RMDTYCCRSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K in a fluorescence assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 390.53, ALogP 3.94, HBA 4, HBD 2, PSA 83.03, QED 0.49
Compound (SMILES): C=CCc1c(O)nc(Nc2ccc3c(c2)CCC3)nc1O
InChIKey: BUVQHAXPEQFCOV-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1P9
Assay: Inhibition of DNA polymerase3C from Staphylococcus aureus
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 283.33, ALogP 2.85, HBA 5, HBD 3, PSA 78.27, QED 0.75
Compound (SMILES): Oc1nc(Nc2ccc3c(c2)CCC3)nc(O)c1Cc1ccccc1
InChIKey: KRNMQHILQCXFRX-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1P9
Assay: Inhibition of DNA polymerase3C from Staphylococcus aureus
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 333.39, ALogP 3.71, HBA 5, HBD 3, PSA 78.27, QED 0.68
Compound (SMILES): CCCC[C@@H](/C=N/NC(=O)N1CCCCC1)NC(=O)OC(C)(C)C
InChIKey: VAWNOLXSSUCWHC-RAOBZKRQSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K in a fluorescence assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 340.47, ALogP 3.25, HBA 4, HBD 2, PSA 83.03, QED 0.57
Compound (SMILES): O=C1NC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccc(F)cc2)CN1C1CCOCC1
InChIKey: FCCNSXPJGYKSAJ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-Sar-Met Substance P from recombinant human NK1 receptor in CHO cells
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 520.45, ALogP 5.48, HBA 3, HBD 1, PSA 50.8, QED 0.51
Compound (SMILES): Cc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)NCc3ccc(Br)cc3)cc12
InChIKey: JOXQDCRIJJTCAC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of human MCH1 receptor by SPA assay
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 470.42, ALogP 4.63, HBA 4, HBD 2, PSA 60.5, QED 0.53
Compound (SMILES): CC(C)N1C[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1=O
InChIKey: OIEBSAIDAFOABW-QVKFZJNVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-Sar-Met Substance P from recombinant human NK1 receptor in CHO cells
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 474.45, ALogP 6.13, HBA 2, HBD 1, PSA 41.57, QED 0.51
Compound (SMILES): CCCC[C@@H](/C=N/N(C)C(=O)NCCc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: JLVGCSGEPQMTQI-RPNTZMPASA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K in a fluorescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 390.53, ALogP 3.94, HBA 4, HBD 2, PSA 83.03, QED 0.49
Compound (SMILES): CCCC[C@@H](/C=N/N(C)C(=O)N(C)CCc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: DPIUHVGKAFZJOG-SNAUHIFDSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K in a fluorescence assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 404.56, ALogP 4.28, HBA 4, HBD 1, PSA 74.24, QED 0.49
Compound (SMILES): O=C1NC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccc(F)cc2)CN1CCN1CCCC1
InChIKey: FULCONZCBWSUCG-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-Sar-Met Substance P from recombinant human NK1 receptor in CHO cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 533.49, ALogP 5.4, HBA 3, HBD 1, PSA 44.81, QED 0.46
Compound (SMILES): C[C@@H](OC[C@@]1(c2ccc(F)cc2)CN(C)C(=O)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: NHCPLSKEMYTBPE-CWTRNNRKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-Sar-Met Substance P from recombinant human NK1 receptor in CHO cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 464.38, ALogP 5.49, HBA 2, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): C[C@@H](OC[C@@]1(c2ccc(F)cc2)CNC(=O)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: FXOAHCXJKCBQBU-ADLMAVQZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-Sar-Met Substance P from recombinant human NK1 receptor in CHO cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 450.35, ALogP 5.15, HBA 2, HBD 2, PSA 50.36, QED 0.62
Compound (SMILES): c1nc(CC2CCN(CCCOc3ccc(CN4CCCCC4)cc3)CC2)c[nH]1
InChIKey: AVPZIXKJIIIBCX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from guinea pig histamine H3 receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 396.58, ALogP 4.12, HBA 4, HBD 1, PSA 44.39, QED 0.65
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2cccc(Cc3nnc(O)c4ccccc34)c2)CC1
InChIKey: XMVRQCIUVHYAHY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against PARP1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 521.6, ALogP 3.07, HBA 8, HBD 1, PSA 129.73, QED 0.42
Compound (SMILES): CCN1C[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccc(F)cc2)NC1=O
InChIKey: IKQYEUCFUOVMGM-ZUOKHONESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-Sar-Met Substance P from recombinant human NK1 receptor in CHO cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 478.41, ALogP 5.88, HBA 2, HBD 1, PSA 41.57, QED 0.53
Compound (SMILES): Cc1cc(NCCN(C)C)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: LGMXSRRDGDVUCC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in CHO cell by WC assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 462.47, ALogP 4.43, HBA 6, HBD 2, PSA 75.72, QED 0.49
Compound (SMILES): Cc1cc(N2CCC(N(C)C)C2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: CZWSYXZZHCDDJY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in CHO cell by WC assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 488.51, ALogP 4.6, HBA 6, HBD 1, PSA 66.93, QED 0.52
Compound (SMILES): O=C(Nc1ncccn1)N1CCC(Cc2c[nH]cn2)CC1
InChIKey: KIODMZJPZWFWHF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from guinea pig histamine H3 receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 286.34, ALogP 1.69, HBA 4, HBD 2, PSA 86.8, QED 0.9
Compound (SMILES): COc1cccc(CCC(=O)N2CCCN(C(=O)c3cccc(Cc4nnc(O)c5ccccc45)c3)CC2)c1
InChIKey: WWVJBOVXGHBKEI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against PARP1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 524.62, ALogP 4.24, HBA 6, HBD 1, PSA 95.86, QED 0.39
Compound (SMILES): CC(=O)N1Cc2n[nH]c(NC(=O)c3ccc4c(c3)OCO4)c2C1
InChIKey: CSCKQHQDABTYNP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibitory activity against Aurora A kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.3, ALogP 1.25, HBA 5, HBD 2, PSA 96.55, QED 0.87
Compound (SMILES): Cc1ccc(C(=O)Nc2[nH]nc3c2CN(C(=O)c2cccc4cccnc24)C3)cc1
InChIKey: QVBATOUAXIHAHS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibitory activity against Aurora A kinase
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 397.44, ALogP 3.67, HBA 4, HBD 2, PSA 90.98, QED 0.55
Compound (SMILES): CCCC[C@@H](/C=N/N[N+]1=CSCC1)NC(=O)OC(C)(C)C
InChIKey: LJLKRTBPEDDEHT-XBUHWIKASA-O
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K in a fluorescence assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 315.46, ALogP 2.35, HBA 5, HBD 2, PSA 65.73, QED 0.43
Compound (SMILES): CCCC[C@@H](/C=N/N=C(N)N)NC(=O)OC(C)(C)C
InChIKey: NIXSFBGVSGMWJR-HVIDBACLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K in a fluorescence assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 271.36, ALogP 1.33, HBA 4, HBD 3, PSA 115.09, QED 0.38
Compound (SMILES): CCCC[C@@H](/C=N/NS(=O)(=O)N(C)C)NC(=O)OC(C)(C)C
InChIKey: BJFRDRHGFCXAIX-IWQAVIMZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K in a fluorescence assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 336.46, ALogP 1.45, HBA 5, HBD 2, PSA 100.1, QED 0.52
Compound (SMILES): COc1cc(C(=O)N2CCCN(C(=O)c3cccc(Cc4nnc(O)c5ccccc45)c3)CC2)cc(Cl)n1
InChIKey: WXMMBJPQQUVNMB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against PARP1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 532, ALogP 3.97, HBA 7, HBD 1, PSA 108.75, QED 0.39
Compound (SMILES): CCN(CC)Cc1ccc(OCCCN2CCC(Cc3c[nH]cn3)CC2)cc1
InChIKey: DOPXQNGVZQOQIJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from guinea pig histamine H3 receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 384.57, ALogP 3.98, HBA 4, HBD 1, PSA 44.39, QED 0.6
Compound (SMILES): CC(C)C(=O)N1Cc2n[nH]c(NC(=O)c3ccc4c(c3)OCO4)c2C1
InChIKey: CWIFGWDXAMILHS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibitory activity against Aurora A kinase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 342.36, ALogP 1.89, HBA 5, HBD 2, PSA 96.55, QED 0.89
Compound (SMILES): CC(C)NC(=O)N1Cc2n[nH]c(NC(=O)c3ccc4c(c3)OCO4)c2C1
InChIKey: IQQAPAMUKYXXIQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibitory activity against Aurora A kinase
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 357.37, ALogP 1.82, HBA 5, HBD 3, PSA 108.58, QED 0.78
Compound (SMILES): Cc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: XLRMUDACQWWLNV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in CHO cell by WC assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 476.5, ALogP 4.46, HBA 6, HBD 1, PSA 66.93, QED 0.49
Compound (SMILES): O=C1CCCCN1Cc1ccc(OCCCN2CCC(Cc3c[nH]cn3)CC2)cc1
InChIKey: AAKBFDPOXZBIAO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from guinea pig histamine H3 receptor
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 410.56, ALogP 3.65, HBA 4, HBD 1, PSA 61.46, QED 0.64
Compound (SMILES): CCCCCC1=C/C(=C/c2[nH]c(-c3ccc[nH]3)cc2OC)N=C1C
InChIKey: SZXDNGVQRDTJSD-VBKFSLOCSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PTP-A
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 323.44, ALogP 5.34, HBA 2, HBD 2, PSA 53.17, QED 0.66
Compound (SMILES): O=C(O)CCCc1nc(CCCc2ccc3c(n2)NCCC3)no1
InChIKey: SCJPABKKXVDIIS-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alphav-beta3 receptor by SPRA assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 330.39, ALogP 2.41, HBA 6, HBD 2, PSA 101.14, QED 0.77
Compound (SMILES): O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1ccc2ncoc2c1
InChIKey: KZYWKHUJTXLNJM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alphav-beta3 receptor by SPRA assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 447.5, ALogP 3.94, HBA 8, HBD 2, PSA 127.17, QED 0.39
Compound (SMILES): Cc1ncc(C(CC(=O)O)Cc2nc(CCCc3ccc4c(n3)NCCC4)no2)s1
InChIKey: ZEEBGVAVQWCFLT-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alphav-beta3 receptor by SPRA assay
Measurement: IC50 = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 427.53, ALogP 3.56, HBA 8, HBD 2, PSA 114.03, QED 0.53
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4c(F)cc(F)cc4C#N)c3)cnc2n1
InChIKey: QXZGSQAJHBQSSV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABAA alpha-1 receptor plus beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 409.37, ALogP 3.97, HBA 6, HBD 1, PSA 87.1, QED 0.55
Compound (SMILES): COc1cc(OC)cc(C(CC(=O)O)Cc2csc(CCCc3ccc4c(n3)NCCC4)n2)c1
InChIKey: UBSZHEXPLSECRR-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alphaV Beta3 receptor by solid-phase receptor binding assay
Measurement: IC50 = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 481.62, ALogP 4.89, HBA 7, HBD 2, PSA 93.57, QED 0.4
Compound (SMILES): O=C(O)C[C@H](Cc1nc(CCCCNc2cc(N3CCSCC3)ccn2)no1)c1ccc2c(c1)OCO2
InChIKey: GTSHXMCHGDUGRQ-IBGZPJMESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alphav-beta3 receptor by SPRA assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 525.63, ALogP 3.98, HBA 10, HBD 2, PSA 122.84, QED 0.33
Compound (SMILES): O=C(O)C[C@H](Cc1csc(CCCCNc2cc(N3CCCC3)ccn2)n1)c1ccc2c(c1)OCO2
InChIKey: LWCKRBHIZLBAFM-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alphaV Beta3 receptor by solid-phase receptor binding assay
Measurement: IC50 = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 508.64, ALogP 5.1, HBA 8, HBD 2, PSA 96.81, QED 0.33
Compound (SMILES): O=C(O)C[C@H](Cc1csc(CCCCNc2cc(N3CCOCC3)ccn2)n1)c1ccc2c(c1)OCO2
InChIKey: FNKFUBZIIVXPMV-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alphaV Beta3 receptor by solid-phase receptor binding assay
Measurement: IC50 = 1.56 nM (pChEMBL 8.8100004196167)
Descriptors: MW 524.64, ALogP 4.34, HBA 9, HBD 2, PSA 106.04, QED 0.33
Compound (SMILES): COc1ccc(C(CC(=O)O)Cc2csc(CCCc3ccc4c(n3)NCCC4)n2)cn1
InChIKey: MSGZVCWOFQOMDA-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alphaV Beta3 receptor by solid-phase receptor binding assay
Measurement: IC50 = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 452.58, ALogP 4.28, HBA 7, HBD 2, PSA 97.23, QED 0.47
Compound (SMILES): COc1ccc(C(CC(=O)O)Cc2csc(CCCCNc3cc(N4CCOCC4)ccn3)n2)cn1
InChIKey: LBBYDFXRXWGQLT-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alphaV Beta3 receptor by solid-phase receptor binding assay
Measurement: IC50 = 3.54 nM (pChEMBL 8.449999809265137)
Descriptors: MW 511.65, ALogP 4.01, HBA 9, HBD 2, PSA 109.7, QED 0.33
Compound (SMILES): O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1cnc2ccccc2c1
InChIKey: OKEKRFLAQTYOCR-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alphav-beta3 receptor by SPRA assay
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 457.53, ALogP 4.35, HBA 7, HBD 2, PSA 114.03, QED 0.38
Compound (SMILES): O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1ccc2c(c1)OCC2
InChIKey: UEIWSFUOMHYAMK-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alphav-beta3 receptor by SPRA assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 448.52, ALogP 3.73, HBA 7, HBD 2, PSA 110.37, QED 0.51
Compound (SMILES): O=C(O)C[C@H](Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1ccc2c(c1)OCO2
InChIKey: PRTDUHZCDXSBIZ-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alphav-beta3 receptor by SPRA assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 450.5, ALogP 3.53, HBA 8, HBD 2, PSA 119.6, QED 0.5
Compound (SMILES): Cc1ccnc(NCCCCc2noc(C[C@@H](CC(=O)O)c3ccc4c(c3)OCO4)n2)c1
InChIKey: YLEXAKYOIPPMHL-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alphav-beta3 receptor by SPRA assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 438.48, ALogP 3.74, HBA 8, HBD 2, PSA 119.6, QED 0.43
Compound (SMILES): COc1ccnc(NCCCCc2noc(C[C@@H](CC(=O)O)c3ccc4c(c3)OCO4)n2)c1
InChIKey: KIOVJZCZUNJXQB-INIZCTEOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alphav-beta3 receptor by SPRA assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 454.48, ALogP 3.44, HBA 9, HBD 2, PSA 128.83, QED 0.39
Compound (SMILES): O=C(O)C[C@H](Cc1nc(CCCCNc2cc(N3CCOCC3)ccn2)no1)c1ccc2c(c1)OCO2
InChIKey: LWHWQLNSWIQIMG-IBGZPJMESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alphav-beta3 receptor by SPRA assay
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 509.56, ALogP 3.27, HBA 10, HBD 2, PSA 132.07, QED 0.35
Compound (SMILES): O=C(O)CC(Cc1csc(CCCc2ccc3c(n2)NCCC3)n1)c1ccc(Cl)cc1
InChIKey: HVRQQWLXXYKJKU-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alphaV Beta3 receptor by solid-phase receptor binding assay
Measurement: IC50 = 3.81 nM (pChEMBL 8.420000076293945)
Descriptors: MW 456.01, ALogP 5.53, HBA 5, HBD 2, PSA 75.11, QED 0.44
Compound (SMILES): O=C(O)CC(Cc1csc(CCCc2ccc3c(n2)NCCC3)n1)c1ccc2c(c1)OCO2
InChIKey: BCZJAKMDVNIASQ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alphaV Beta3 receptor by solid-phase receptor binding assay
Measurement: IC50 = 1.18 nM (pChEMBL 8.930000305175781)
Descriptors: MW 465.58, ALogP 4.6, HBA 7, HBD 2, PSA 93.57, QED 0.48
Compound (SMILES): COc1ccc(C(CC(=O)O)Cc2csc(CCCc3ccc4c(n3)NCCC4)n2)cc1F
InChIKey: GJZSXEXGYRGEQC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alphaV Beta3 receptor by solid-phase receptor binding assay
Measurement: IC50 = 2.17 nM (pChEMBL 8.65999984741211)
Descriptors: MW 469.58, ALogP 5.02, HBA 6, HBD 2, PSA 84.34, QED 0.43
Compound (SMILES): COc1ccc(C(CC(=O)O)Cc2nc(CCCc3ccc4c(n3)NCCC4)no2)cn1
InChIKey: YEEBBNWKQGDACU-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alphav-beta3 receptor by SPRA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 437.5, ALogP 3.2, HBA 8, HBD 2, PSA 123.26, QED 0.49
Compound (SMILES): O=C(O)C[C@H](Cc1csc(CCCCNc2cc(N3CCSCC3)ccn2)n1)c1ccc2c(c1)OCO2
InChIKey: OCFMIMLTAYUZOV-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alphaV Beta3 receptor by solid-phase receptor binding assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 540.71, ALogP 5.06, HBA 9, HBD 2, PSA 96.81, QED 0.31
Compound (SMILES): CN1CCNc2nc(CCCc3nc(CC(CC(=O)O)c4ccc5c(c4)OCO5)cs3)ccc21
InChIKey: XIHAPPZUKXNKFE-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alphaV Beta3 receptor by solid-phase receptor binding assay
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 480.59, ALogP 4.1, HBA 8, HBD 2, PSA 96.81, QED 0.47
Compound (SMILES): CNc1cccc(CCCc2noc(CC(CC(=O)O)c3ccc4c(c3)OCO4)n2)n1
InChIKey: ZYPBXFINEXHXPV-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alphav-beta3 receptor by SPRA assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 424.46, ALogP 3.21, HBA 8, HBD 2, PSA 119.6, QED 0.51
Compound (SMILES): O=C(O)C[C@H](Cc1nc(CCCCNc2ccccn2)no1)c1ccc2c(c1)OCO2
InChIKey: DAFKTUSUEPQPBU-INIZCTEOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alphav-beta3 receptor by SPRA assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 424.46, ALogP 3.43, HBA 8, HBD 2, PSA 119.6, QED 0.45
Compound (SMILES): COc1ccc(C(CC(=O)O)Cc2csc(CCCCNc3cc(N4CCCC4)ccn3)n2)cn1
InChIKey: WNVOEBNTIMVWEQ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alphaV Beta3 receptor by solid-phase receptor binding assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 495.65, ALogP 4.78, HBA 8, HBD 2, PSA 100.47, QED 0.33
Compound (SMILES): COc1ccc(C(CC(=O)O)Cc2csc(CCCCNc3cc(N4CCSCC4)ccn3)n2)cn1
InChIKey: TUBIMZBESOVRAC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alphaV Beta3 receptor by solid-phase receptor binding assay
Measurement: IC50 = 3.73 nM (pChEMBL 8.430000305175781)
Descriptors: MW 527.72, ALogP 4.73, HBA 9, HBD 2, PSA 100.47, QED 0.31
Compound (SMILES): COc1ccc(C(CC(=O)O)Cc2csc(CCCc3ccc4c(n3)NCCN4C)n2)cn1
InChIKey: ZSYFEFOBOJYQCG-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alphaV Beta3 receptor by solid-phase receptor binding assay
Measurement: IC50 = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 467.6, ALogP 3.78, HBA 8, HBD 2, PSA 100.47, QED 0.46