lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCCOc1ccc(CCCN2CCC(Cc3c[nH]cn3)CC2)cc1
InChIKey: CQRGBZXJHXSJGL-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 384.57, ALogP 3.63, HBA 4, HBD 1, PSA 44.39, QED 0.6
Compound (SMILES): CCCCNC(=O)N1Cc2n[nH]c(NC(=O)[C@@H](C)c3ccc4ccccc4c3)c2C1
InChIKey: GZKUIKKDBXPCIY-HNNXBMFYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against GSK3-beta
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 405.5, ALogP 4.13, HBA 3, HBD 3, PSA 90.12, QED 0.54
Compound (SMILES): c1cnc2ccc(OCCCN3CCC(Cc4c[nH]cn4)CC3)cc2c1
InChIKey: RLRWSHZQDLRAMQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 by human liver microsome assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 350.47, ALogP 3.68, HBA 4, HBD 1, PSA 54.04, QED 0.66
Compound (SMILES): Nc1ncc(-c2ccc(OCCCN3CCC(Cc4c[nH]cn4)CC3)cc2)cn1
InChIKey: LGEYQYDXUVDVQZ-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 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 392.51, ALogP 3.17, HBA 6, HBD 2, PSA 92.95, QED 0.57
Compound (SMILES): O=C(Cn1nnc2ccccc21)c1ccc(Cl)cc1
InChIKey: MNHUQWLYQCWPDS-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 271.71, ALogP 2.97, HBA 4, HBD 0, PSA 47.78, QED 0.69
Compound (SMILES): Cc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)C3CCC(c4ccc(Cl)cc4)CC3)cc12
InChIKey: ZNWUBMACIGWLIN-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 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 479.07, ALogP 6.11, HBA 4, HBD 1, PSA 48.47, QED 0.44
Compound (SMILES): O=C(c1ccc(OCCCN2CCC(Cc3c[nH]cn3)CC2)cc1)N1CCCCC1
InChIKey: IYSCXIDLCZLYNI-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 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 410.56, ALogP 3.76, HBA 4, HBD 1, PSA 61.46, QED 0.67
Compound (SMILES): CCCC[C@@H](/C=N/NC(=O)N1CCOCC1)NC(=O)OC(C)(C)C
InChIKey: LOTRMFMPZMRMGH-VLURKWGBSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of recombinant human cathepsin B in a fluorescence assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 342.44, ALogP 2.1, HBA 5, HBD 2, PSA 92.26, QED 0.57
Compound (SMILES): CCCC[C@@H](/C=N/NC(=O)N1CCc2ccccc21)NC(=O)OC(C)(C)C
InChIKey: XFJFXJUUFGRLHF-YIRPMMGJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of recombinant human cathepsin B in a fluorescence assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 374.49, ALogP 3.83, HBA 4, HBD 2, PSA 83.03, QED 0.59
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: Antagonistic activity against histamine H3 receptor in guinea pig ileum
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 396.58, ALogP 4.12, HBA 4, HBD 1, PSA 44.39, QED 0.65
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: Effect on IP3 turnover by phospholipaseC positively linked to human NK1 receptor expressed in CHO cells
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
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: Effect on IP3 turnover by phospholipaseC positively linked to human NK1 receptor expressed in CHO cells
Measurement: Kd = 1 nM (pChEMBL 9)
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: Inhibition of human MCH1 receptor by SPA assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
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: Inhibition of human MCH1 receptor by SPA assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
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: Antagonistic activity against histamine H3 receptor in guinea pig ileum
Measurement: Kd = 15.85 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: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 by human liver microsome assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 382.55, ALogP 3.73, HBA 4, HBD 1, PSA 44.39, QED 0.76
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: Effect on IP3 turnover by phospholipaseC positively linked to human NK1 receptor expressed in CHO cells
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
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: Antagonistic activity against histamine H3 receptor in guinea pig ileum
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
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: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 by human liver microsome assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Antagonistic activity against histamine H3 receptor in guinea pig ileum
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
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: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 by human liver microsome assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 383.54, ALogP 2.54, HBA 5, HBD 2, PSA 56.42, QED 0.69
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: Effect on IP3 turnover by phospholipaseC positively linked to human NK1 receptor expressed in CHO cells
Measurement: Kd = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 569.55, ALogP 4.93, HBA 5, HBD 2, PSA 86.95, QED 0.17
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: Effect on IP3 turnover by phospholipaseC positively linked to human NK1 receptor expressed in CHO cells
Measurement: Kd = 0.631 nM (pChEMBL 9.199999809265137)
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: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 by human liver microsome assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
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: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 by human liver microsome assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 377.49, ALogP 3.59, HBA 5, HBD 1, PSA 66.93, QED 0.61
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: Effect on IP3 turnover by phospholipaseC positively linked to human NK1 receptor expressed in CHO cells
Measurement: Kd = 0.3162 nM (pChEMBL 9.5)
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: Effect on IP3 turnover by phospholipaseC positively linked to human NK1 receptor expressed in CHO cells
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
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: Effect on IP3 turnover by phospholipaseC positively linked to human NK1 receptor expressed in CHO cells
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
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: Effect on IP3 turnover by phospholipaseC positively linked to human NK1 receptor expressed in CHO cells
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of recombinant human cathepsin B in a fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of recombinant human cathepsin B in a fluorescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
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: Effect on IP3 turnover by phospholipaseC positively linked to human NK1 receptor expressed in CHO cells
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of FIIa
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
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: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 by human liver microsome assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
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: Displacement of [3H]N-alpha-methylhistamine from guinea pig histamine H3 receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 291.38, ALogP 2.35, HBA 4, HBD 2, PSA 73.91, QED 0.91
Compound (SMILES): O=C(CCN1CCC(Cc2c[nH]cn2)CC1)Nc1ccc(CN2CCCCC2)cc1
InChIKey: FAHXKNLVJXERKY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 by human liver microsome assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 409.58, ALogP 3.68, HBA 4, HBD 2, PSA 64.26, QED 0.7
Compound (SMILES): CCCCNC(=O)N1Cc2n[nH]c(NC(=O)Cc3ccc(N4CCCC4)cc3)c2C1
InChIKey: IPWGWCRUNGLOHK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against GSK3-beta
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 410.52, ALogP 3.02, HBA 4, HBD 3, PSA 93.36, QED 0.61
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of FIIa
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 566.63, ALogP 7.28, HBA 7, HBD 3, PSA 121.76, QED 0.14
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: Effect on IP3 turnover by phospholipaseC positively linked to human NK1 receptor expressed in CHO cells
Measurement: Kd = 0.1585 nM (pChEMBL 9.800000190734863)
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: Effect on IP3 turnover by phospholipaseC positively linked to human NK1 receptor expressed in CHO cells
Measurement: Kd = 0.1585 nM (pChEMBL 9.800000190734863)
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: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PDE4A
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 342.4, ALogP 4.57, HBA 4, HBD 1, PSA 51.22, QED 0.74
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: Antagonistic activity against histamine H3 receptor in guinea pig ileum
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 396.58, ALogP 4.12, HBA 4, HBD 1, PSA 44.39, QED 0.65
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: Inhibition of human MCH1 receptor by SPA assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
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: Inhibition of human MCH1 receptor by SPA assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
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: Antagonistic activity against histamine H3 receptor in guinea pig ileum
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 286.34, ALogP 1.69, HBA 4, HBD 2, PSA 86.8, QED 0.9
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: Antagonistic activity against histamine H3 receptor in guinea pig ileum
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 384.57, ALogP 3.98, HBA 4, HBD 1, PSA 44.39, QED 0.6
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: Inhibition of human MCH1 receptor by SPA assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
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: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 by supersome assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 410.56, ALogP 3.65, HBA 4, HBD 1, PSA 61.46, QED 0.64
Compound (SMILES): O=C(NC[C@@H]1CCN2CCC[C@@H]12)c1cc(Cl)cn2ccnc12
InChIKey: SKYGATVDBNOBSE-FZMZJTMJSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]GR65630 from 5HT3 receptor in brain cortex from Wistar rat
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 318.81, ALogP 2.2, HBA 4, HBD 1, PSA 49.64, QED 0.94
Compound (SMILES): O=C(Nc1cnc2ccccc2c1)c1ccccc1NCc1ccncc1
InChIKey: QPJBZGJXBJLNQV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 transiently transfected in 293 adenovirus transfected kidney cells by ELISA
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 354.41, ALogP 4.49, HBA 4, HBD 2, PSA 66.91, QED 0.55
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)CCCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1
InChIKey: ILTITSUJYFGSGN-IBGZPJMESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Binding affinity to human caspase-1 assessed as apparent inhibition constant
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 477.52, ALogP 2.82, HBA 7, HBD 4, PSA 150.38, QED 0.22
Compound (SMILES): CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIKey: BBTIMXAYZRWPNG-VJSFXXLFSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibitory activity against BuChE from horse serum
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 414.72, ALogP 8.02, HBA 1, HBD 1, PSA 20.23, QED 0.44
Compound (SMILES): CCC(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC(O)C4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIKey: OZIAZQBXQMKSLA-XMWGPCPVSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibitory activity against BuChE from horse serum
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 446.72, ALogP 6.11, HBA 3, HBD 3, PSA 60.69, QED 0.43
Compound (SMILES): CCC(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIKey: CIZGZRCBMJRIFK-VRGDKWBFSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibitory activity against BuChE from horse serum
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 430.72, ALogP 7, HBA 2, HBD 2, PSA 40.46, QED 0.45
Compound (SMILES): O=C1CC(N2CCN(c3ccccc3O)CC2)C(=O)N1Cc1ccccc1
InChIKey: IUHCXOXBRQLSFD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 3138.1 nM (pChEMBL 5.5)
Descriptors: MW 365.43, ALogP 1.84, HBA 5, HBD 1, PSA 64.09, QED 0.84
Compound (SMILES): CN(C(=O)CNc1ccc(C(F)(F)F)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: QTPVIOYBCRKNIL-VQTJNVASSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against CYP2D6
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 421.46, ALogP 3.38, HBA 4, HBD 2, PSA 55.81, QED 0.72
Compound (SMILES): CCC(C)c1ncc(C(O)C(C)C)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: KIYFWZZYGGXOPQ-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibitory activity against recombinant human MCD MBP fusion protein
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 438.41, ALogP 5.39, HBA 4, HBD 2, PSA 58.28, QED 0.6
Compound (SMILES): CC[C@H](C[C@@H](O)[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)C3CC[C@@]21C)C(C)C
InChIKey: UNBKHVKAEFBHAN-IWAMNEIESA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibitory activity against BuChE from horse serum
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 446.72, ALogP 5.97, HBA 3, HBD 3, PSA 60.69, QED 0.44
Compound (SMILES): CC[C@H](C[C@@H](O)[C@@H](C)[C@H]1CCC2C3C=CC4=C[C@@H](O)C[C@H](O)[C@]4(C)C3CC[C@@]21C)C(C)C
InChIKey: MVMHIMFXUANMIR-IWAMNEIESA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibitory activity against BuChE from horse serum
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 444.7, ALogP 5.74, HBA 3, HBD 3, PSA 60.69, QED 0.49
Compound (SMILES): CC[C@H](C[C@@H](O)[C@@H](C)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@@]21C)C(C)C
InChIKey: AHQRPBWVJHINRW-XHVUHYHXSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibitory activity against BuChE from horse serum
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 426.69, ALogP 7.12, HBA 2, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)cc2F)c1)C(=O)O
InChIKey: BDLLIPYDNFENMY-ZDUSSCGKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma transfected in HEK293 cells
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 427.39, ALogP 4.44, HBA 3, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): CN(C(=O)CNc1ccc(Cl)c(Cl)c1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: KZHXTQLIQQXDLK-FXAWDEMLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against CYP2D6
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 422.36, ALogP 3.67, HBA 4, HBD 2, PSA 55.81, QED 0.72
Compound (SMILES): CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)c(F)c2)c1)C(=O)O
InChIKey: SSDRFTJAKXCHTF-ZDUSSCGKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha transfected in HEK293 cells
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 427.39, ALogP 4.44, HBA 3, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): CC[C@H](Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)c(F)c2)c1)C(=O)O
InChIKey: SSDRFTJAKXCHTF-CYBMUJFWSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha transfected in HEK293 cells
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 427.39, ALogP 4.44, HBA 3, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): CN(C(=O)CNc1ccc([N+](=O)[O-])cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: VXIVRXFVALQQLI-VQTJNVASSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against CYP2D6
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 398.46, ALogP 2.27, HBA 6, HBD 2, PSA 98.95, QED 0.52
Compound (SMILES): CC(C)(O)[C@@H]1Cc2c(ccc3ccc(=O)oc23)O1
InChIKey: YRAQEMCYCSSHJG-NSHDSACASA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 246.26, ALogP 1.87, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC=C1[C@]23C=C[C@]2(C[C@@H](O)CC[C@]12C)OO3)C(C)C
InChIKey: YXXHYKUZOXXRTH-RARRPLSXSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibitory activity against BuChE from horse serum
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 440.67, ALogP 6.78, HBA 3, HBD 1, PSA 38.69, QED 0.38
Compound (SMILES): CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4C[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)C(C)C
InChIKey: ZFRLPKWDPDXIMP-BLDYNFBXSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibitory activity against BuChE from horse serum
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 410.69, ALogP 7.58, HBA 1, HBD 1, PSA 20.23, QED 0.46
Compound (SMILES): CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2F)c1)C(=O)O
InChIKey: GJONLXVNIVHKMN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma transfected in HEK293 cells
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 427.39, ALogP 4.44, HBA 3, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)c(F)c2)c1)C(=O)O
InChIKey: JLGDOBIVWHHFDE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma transfected in HEK293 cells
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 427.39, ALogP 4.44, HBA 3, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): CCC(Cc1ccc(OC)c(CNC(=O)c2ccc(F)c(C(F)(F)F)c2)c1)C(=O)O
InChIKey: FSNBSTGIRFARMU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma transfected in HEK293 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.39, ALogP 4.44, HBA 3, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2scnc2CCc2noc3ccccc23)cc1
InChIKey: AMQHAFRDASCEOX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 transiently transfected in 293 adenovirus transfected kidney cells by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.52, ALogP 5.62, HBA 5, HBD 1, PSA 68.02, QED 0.47
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2scnc2CCc2ccncc2)cc1
InChIKey: LDIWKOWDWDYZMW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 transiently transfected in 293 adenovirus transfected kidney cells by ELISA
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 365.5, ALogP 4.87, HBA 4, HBD 1, PSA 54.88, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)c2scnc2CCc2ccncc2)c(F)c1
InChIKey: AGGJJUDCDYBLHH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 transiently transfected in 293 adenovirus transfected kidney cells by ELISA
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 341.41, ALogP 4.02, HBA 4, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1scnc1CCc1ccncc1
InChIKey: UHBAGGNPCCDGLV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 transiently transfected in 293 adenovirus transfected kidney cells by ELISA
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 353.4, ALogP 3.3, HBA 6, HBD 1, PSA 73.34, QED 0.76
Compound (SMILES): CN(C(=O)CNc1ccc(C#N)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: OFWFFTWMIACSFG-LEWJYISDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against CYP2D6
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 378.48, ALogP 2.24, HBA 5, HBD 2, PSA 79.6, QED 0.77
Compound (SMILES): COC(=O)c1c(OC)c2ccccc2c2oc3c(c12)C(=O)c1ccccc1C3=O
InChIKey: UOWBWTAGELTSTG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity against PDGFRbeta kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 386.36, ALogP 4.16, HBA 6, HBD 0, PSA 82.81, QED 0.42
Compound (SMILES): COC(=O)c1c(OCCN(C)C)c2ccccc2c2oc3c(c12)C(=O)c1ccccc1C3=O
InChIKey: LAGLTBCHFAHIEE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against FGFR1 kinase
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 443.46, ALogP 4.09, HBA 7, HBD 0, PSA 86.05, QED 0.38
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2scnc2CCc2ccnc3ccccc23)cc1
InChIKey: SMSPSBPTIAPATO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 transiently transfected in 293 adenovirus transfected kidney cells by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.56, ALogP 6.03, HBA 4, HBD 1, PSA 54.88, QED 0.43
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2scnc2CCc2ccc3ccccc3n2)cc1
InChIKey: PTQXSLKSQOHQPJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 transiently transfected in 293 adenovirus transfected kidney cells by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.56, ALogP 6.03, HBA 4, HBD 1, PSA 54.88, QED 0.43
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1scnc1CCc1ccncc1
InChIKey: INSHFSYSJAHGNC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 transiently transfected in 293 adenovirus transfected kidney cells by ELISA
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 388.29, ALogP 4.34, HBA 4, HBD 1, PSA 54.88, QED 0.71
Compound (SMILES): CN(C(=O)CNc1cccc(C#N)c1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: PZNGKNZTWWIFKL-LEWJYISDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against CYP2D6
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 378.48, ALogP 2.24, HBA 5, HBD 2, PSA 79.6, QED 0.77
Compound (SMILES): CN(C(=O)CNc1ccccc1C#N)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: SDBHDSGCDUMYDF-PZJWPPBQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against CYP2D6
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 378.48, ALogP 2.24, HBA 5, HBD 2, PSA 79.6, QED 0.77
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1scnc1CCc1ccc2ccccc2n1
InChIKey: CVCPCRLEQDZTSL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 transiently transfected in 293 adenovirus transfected kidney cells by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.9, ALogP 5.38, HBA 4, HBD 1, PSA 54.88, QED 0.49
Compound (SMILES): CN(CC(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)c1ccccc1
InChIKey: LCKIWMSXZXWUFF-LEWJYISDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against CYP2D6
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 367.49, ALogP 2.39, HBA 4, HBD 1, PSA 47.02, QED 0.82
Compound (SMILES): CCCOc1c(C(=O)OC)c2c3c(oc2c2ccccc12)C(=O)c1ccccc1C3=O
InChIKey: NHXCJEMYPNRVLD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity against PDGFRbeta kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 414.41, ALogP 4.94, HBA 6, HBD 0, PSA 82.81, QED 0.39
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1scnc1CCc1ccncc1
InChIKey: BQMQEANQUOYMOW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 transiently transfected in 293 adenovirus transfected kidney cells by ELISA
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 378.28, ALogP 4.88, HBA 4, HBD 1, PSA 54.88, QED 0.69
Compound (SMILES): CC(C)c1ccc(NC(=O)c2scnc2CCc2ccncc2)cc1
InChIKey: CRENDBZETJAMRD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 transiently transfected in 293 adenovirus transfected kidney cells by ELISA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 351.48, ALogP 4.7, HBA 4, HBD 1, PSA 54.88, QED 0.7
Compound (SMILES): CC(=O)Nc1c(C(C)=O)c(=O)n(C)c2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIKey: VHSIAYLBCLUAFT-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: GPCRScan assay: inhibition of Sigma 2
Measurement: Ki = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 514.8, ALogP 6.39, HBA 5, HBD 1, PSA 81.06, QED 0.32
Compound (SMILES): CC(=O)N(CC(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)c1ccccc1
InChIKey: SJHKJRARQHDQKM-FCHUYYIVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against CYP2D6
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 395.5, ALogP 2.31, HBA 4, HBD 1, PSA 64.09, QED 0.78
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2scnc2CCc2cnoc2)cc1
InChIKey: FQOHPYXGUDBOTN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 transiently transfected in 293 adenovirus transfected kidney cells by ELISA
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 355.46, ALogP 4.47, HBA 5, HBD 1, PSA 68.02, QED 0.73
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1scnc1CCc1ccncc1
InChIKey: OOSJKYVNWICOCS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 transiently transfected in 293 adenovirus transfected kidney cells by ELISA
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 411.84, ALogP 5.25, HBA 4, HBD 1, PSA 54.88, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)c2scnc2CCc2cnoc2)c(F)c1
InChIKey: KFBJPQREQLLUNY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 transiently transfected in 293 adenovirus transfected kidney cells by ELISA
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 331.37, ALogP 3.62, HBA 5, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1scnc1CCc1ccnc2ccccc12
InChIKey: CLKJOWKUOMKGSN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 transiently transfected in 293 adenovirus transfected kidney cells by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.9, ALogP 5.38, HBA 4, HBD 1, PSA 54.88, QED 0.49
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1scnc1CCc1ccncc1
InChIKey: DPGSHJNUIUYMMW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 transiently transfected in 293 adenovirus transfected kidney cells by ELISA
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 394.5, ALogP 3.41, HBA 6, HBD 1, PSA 67.35, QED 0.69
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(NCC(=O)N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)cc1
InChIKey: JUNLAJSELSMNNJ-XZOQPEGZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against CYP2D6
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 474.63, ALogP 2.52, HBA 6, HBD 3, PSA 101.98, QED 0.46
Compound (SMILES): CCN(CC)CCOc1c(C(=O)OC)c2c3c(oc2c2ccccc12)C(=O)c1ccccc1C3=O
InChIKey: OHYFDYUPUPHUDP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against FGFR1 kinase
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 471.51, ALogP 4.87, HBA 7, HBD 0, PSA 86.05, QED 0.31
Compound (SMILES): COC(=O)c1c(OCCCN(C)C)c2ccccc2c2oc3c(c12)C(=O)c1ccccc1C3=O
InChIKey: QROZNTBKLCEHDK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against FGFR1 kinase
Measurement: IC50 = 38400 nM (pChEMBL 4.420000076293945)
Descriptors: MW 457.48, ALogP 4.48, HBA 7, HBD 0, PSA 86.05, QED 0.27
Compound (SMILES): COC(=O)c1c(OCCN2CCCC2)c2ccccc2c2oc3c(c12)C(=O)c1ccccc1C3=O
InChIKey: MPRJXIBHCLPEPI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against FGFR1 kinase
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 469.49, ALogP 4.62, HBA 7, HBD 0, PSA 86.05, QED 0.35
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1scnc1CCc1cnoc1
InChIKey: ATTGFYAFMOTITM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 transiently transfected in 293 adenovirus transfected kidney cells by ELISA
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 399.81, ALogP 4.34, HBA 6, HBD 1, PSA 77.25, QED 0.6
Compound (SMILES): CN(CC(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)c1ccc(C#N)cc1
InChIKey: KHCINLLTNWVGDL-FCHUYYIVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against CYP2D6
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 392.5, ALogP 2.26, HBA 5, HBD 1, PSA 70.81, QED 0.78
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1scnc1CCc1ccncc1
InChIKey: WXIKJWRTWUAZJZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 transiently transfected in 293 adenovirus transfected kidney cells by ELISA
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 409.85, ALogP 4.74, HBA 5, HBD 1, PSA 64.11, QED 0.57
Compound (SMILES): Cc1cccc(NC(=O)c2scnc2CCc2cnoc2)c1
InChIKey: XIINVNWGRZOSTQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 transiently transfected in 293 adenovirus transfected kidney cells by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.38, ALogP 3.48, HBA 5, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1scnc1CCc1cnoc1
InChIKey: HPGOEMWDBCJDOY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 transiently transfected in 293 adenovirus transfected kidney cells by ELISA
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 333.8, ALogP 3.82, HBA 5, HBD 1, PSA 68.02, QED 0.77
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1scnc1CCc1noc2ccccc12
InChIKey: TWYDWDXNSAXLDL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 transiently transfected in 293 adenovirus transfected kidney cells by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.86, ALogP 4.98, HBA 5, HBD 1, PSA 68.02, QED 0.53
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1scnc1CCc1ccncc1
InChIKey: OHULTBSHVBNCQY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 transiently transfected in 293 adenovirus transfected kidney cells by ELISA
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 343.84, ALogP 4.23, HBA 4, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): CN(C(=O)CNc1ccc(CNS(C)(=O)=O)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: KSJVLVHZBFRYDV-FCHUYYIVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against CYP2D6
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 460.6, ALogP 1.41, HBA 6, HBD 3, PSA 101.98, QED 0.5
Compound (SMILES): CN(C(=O)CNc1cccc(CNS(C)(=O)=O)c1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: BLMDGUGNBCFZME-FCHUYYIVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against CYP2D6
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 460.6, ALogP 1.41, HBA 6, HBD 3, PSA 101.98, QED 0.5
Compound (SMILES): CCC(C)c1ncc(/C=C/C(=O)OC)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: TVPIGTRFTZDWSD-MDZDMXLPSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibitory activity against recombinant human MCD MBP fusion protein
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 450.38, ALogP 4.88, HBA 5, HBD 1, PSA 64.35, QED 0.39
Compound (SMILES): CN(C(=O)CNc1ccccc1CNS(C)(=O)=O)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: CZRUZDAXOWSVEH-RBBKRZOGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against CYP2D6
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 460.6, ALogP 1.41, HBA 6, HBD 3, PSA 101.98, QED 0.5
Compound (SMILES): CC[C@@H]1C[C@@](C)(c2cccc(O)c2)[C@@H](C)CN1CCc1ccccc1
InChIKey: UYDKZSOZIDJSJS-QTGUNEKASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 337.51, ALogP 5.01, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CCC[C@@H]1C[C@@](C)(c2cccc(O)c2)[C@@H](C)CN1CCc1ccccc1
InChIKey: KGGHNNBMUDVWMS-BPUDTRNYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 351.53, ALogP 5.4, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): C[C@H]1CN(CCc2ccccc2)[C@H](c2ccccc2)C[C@@]1(C)c1cccc(O)c1
InChIKey: OSWHXGQRTJIDDD-NJTBCWBZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 385.55, ALogP 5.98, HBA 2, HBD 1, PSA 23.47, QED 0.58
Compound (SMILES): C[C@H]1CN(CCc2ccccc2)[C@H](Cc2ccccc2)C[C@@]1(C)c1cccc(O)c1
InChIKey: RYZDUFJVVMVCJX-QBMXVRPASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 399.58, ALogP 5.85, HBA 2, HBD 1, PSA 23.47, QED 0.56
Compound (SMILES): C[C@H]1CN(CCc2ccccc2)[C@H](CCc2ccccc2)C[C@@]1(C)c1cccc(O)c1
InChIKey: QXGODTNSOZTPPI-TZIIFLTASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 413.61, ALogP 6.24, HBA 2, HBD 1, PSA 23.47, QED 0.5
Compound (SMILES): CCC[C@@H]1C[C@@](C)(c2cccc(O)c2)[C@@H](C)CN1CCCc1ccccc1
InChIKey: PQPOQASWNKXWGE-QUURXOELSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 365.56, ALogP 5.79, HBA 2, HBD 1, PSA 23.47, QED 0.67
Compound (SMILES): CCC[C@@H]1C[C@@](C)(c2cccc(O)c2)[C@@H](C)CN1C
InChIKey: MNGYQAYMFXQRBL-YSVLISHTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 261.41, ALogP 3.79, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CCC[C@@H]1C[C@@](C)(c2cccc(O)c2)[C@@H](C)CN1CC
InChIKey: BBWJYOVFJGUTSY-YXJHDRRASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 275.44, ALogP 4.18, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CC(C)Cn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIKey: VYPYSWWKHUDIRT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 397.46, ALogP 2.92, HBA 6, HBD 2, PSA 100.76, QED 0.71
Compound (SMILES): COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(CO)CC1
InChIKey: QNJAKUMXJFWQOG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against CDK2
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 580.69, ALogP 4.63, HBA 10, HBD 3, PSA 121.73, QED 0.21
Compound (SMILES): C[C@@H]1C[C@@](C)(c2cccc(O)c2)[C@@H](C)CN1CCc1ccccc1
InChIKey: PQWVLTVOZZLFQY-NJNPRVFISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 323.48, ALogP 4.62, HBA 2, HBD 1, PSA 23.47, QED 0.89