lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCCCn1ccnc1
InChIKey: FMBAOXRBFLKKIH-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity at cloned human Vasopressin V1a receptor stably expressed in CHO cells, using [3H]AVP as radioligand
Measurement: Ki = 9.06 nM (pChEMBL 8.039999961853027)
Descriptors: MW 477.61, ALogP 6.75, HBA 6, HBD 0, PSA 57.76, QED 0.2
Compound (SMILES): Cn1cc(Cc2cn(CC(=O)N(CCO)Cc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIKey: KILUTJZGJNLFKB-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory concentration against Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) was estimated
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 665.71, ALogP 5.71, HBA 8, HBD 1, PSA 93.25, QED 0.1
Compound (SMILES): CN1CCN(CCCN(Cc2ccc(-c3ccc(Cl)cc3)cc2)C(=O)Cn2cc(Cc3cnn(C)c3)c(=O)nc2SCc2ccc(F)cc2)CC1
InChIKey: UYBIRMFTNJZIJL-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory concentration against Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) was estimated
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 728.34, ALogP 5.99, HBA 9, HBD 0, PSA 79.5, QED 0.1
Compound (SMILES): Cn1cc(Cc2cn(CC(=O)N(CCCN3CCOCC3)Cc3ccc(-c4ccc(Cl)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIKey: RUHCVYUWHDRJBL-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory concentration against Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) was estimated
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 715.29, ALogP 6.07, HBA 9, HBD 0, PSA 85.49, QED 0.1
Compound (SMILES): NCCCCCC(CCN)SC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YETXSQDQSWLLJR-JJPFLPBXSA-N
Target: Spermine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P52788
Assay: Inhibitory activity against spermine synthase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 425.56, ALogP 0, HBA 11, HBD 5, PSA 171.35, QED 0.31
Compound (SMILES): COC1(c2cccc(OCc3ccc4ccccc4c3)c2)CCS(=O)(=O)CC1
InChIKey: VRMCKLHHDJVMTA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of leukotriene B4 synthesis in human whole blood by inhibiting 5-lipoxygenase
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 396.51, ALogP 4.47, HBA 4, HBD 0, PSA 52.6, QED 0.64
Compound (SMILES): C[C@@H]1CN(CCCN(c2ccccc2)c2ccccc2)C[C@@H](C)N1
InChIKey: UDPONPQEXNUGCI-RTBURBONSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against Sigma receptor type 1 was determined by the displacement of [3H]pentazocine radioligand
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 323.48, ALogP 3.9, HBA 3, HBD 1, PSA 18.51, QED 0.87
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCC)C1/C=C/c1ccc([N+](=O)[O-])cc1
InChIKey: OWMDBOMMOFHCBR-VCZPBOOASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cerebral cortex membrane by radioligand binding assay using [3H](R)-PIA.
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 462.5, ALogP 5.48, HBA 7, HBD 1, PSA 111.26, QED 0.24
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccc(OCCCCCCN2CCN(C)CC2)cc1
InChIKey: RBPYUFYXKFQOOA-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity at cloned human Vasopressin V1a receptor stably expressed in CHO cells, using [3H]AVP as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 509.7, ALogP 6.1, HBA 6, HBD 0, PSA 46.42, QED 0.23
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc(OCCCCCCN2CCN(C)CC2)c1
InChIKey: LHIKYMNCLXSHKH-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity at cloned human Vasopressin V1a receptor stably expressed in CHO cells, using [3H]AVP as radioligand
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 509.7, ALogP 6.1, HBA 6, HBD 0, PSA 46.42, QED 0.23
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCCCCCN1CCN(C)CC1
InChIKey: LDNWUKVFPZRPRN-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity at cloned human Vasopressin V1a receptor stably expressed in CHO cells, using [3H]AVP as radioligand
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 537.75, ALogP 6.88, HBA 6, HBD 0, PSA 46.42, QED 0.17
Compound (SMILES): FC(F)(F)c1nc2c(OCCNCc3ccccc3)cc(Cl)cc2[nH]1
InChIKey: MMZIPJNBJQJCBM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]quinpirole binding to rat striatal membrane Dopamine receptor D2 without GTP and sodium
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 369.77, ALogP 4.4, HBA 3, HBD 2, PSA 49.94, QED 0.63
Compound (SMILES): CCCCN1N=C(CCC)/C(=C/c2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O
InChIKey: LDACPPQNWAJNDO-PGMHBOJBSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Displacement of [125-I]-labeled angiotensin II from Angiotensin II receptor, type 1 of rat uterine membranes
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 414.51, ALogP 4.72, HBA 5, HBD 1, PSA 87.13, QED 0.54
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCc1ccc(C(=O)N2CCN(C)CC2)cc1
InChIKey: MEDYXWWEPBZLAH-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity at cloned human Vasopressin V1a receptor stably expressed in CHO cells, using [3H]AVP as radioligand
Measurement: Ki = 3.03 nM (pChEMBL 8.520000457763672)
Descriptors: MW 543.67, ALogP 5.88, HBA 6, HBD 0, PSA 63.49, QED 0.26
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CCCC(P(=O)(O)O)P(=O)(O)CO
InChIKey: WLNRYRXVHPIXBF-YAUBYZHOSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition rat liver microsomal squalene synthase
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 422.44, ALogP 5.3, HBA 3, HBD 4, PSA 115.06, QED 0.18
Compound (SMILES): Cc1nc2c(OCCNCc3ccccc3)cccc2[nH]1
InChIKey: GGIUXVIFNJVWLE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]quinpirole binding to rat striatal membrane Dopamine receptor D2 without GTP and sodium
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 281.36, ALogP 3.04, HBA 3, HBD 2, PSA 49.94, QED 0.68
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCCCN1CCCCC1
InChIKey: BWRRQRJOQYKKBG-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity at cloned human Vasopressin V1a receptor stably expressed in CHO cells, using [3H]AVP as radioligand
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 494.68, ALogP 7.33, HBA 5, HBD 0, PSA 43.18, QED 0.2
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: PUSBMAFTPFJNNF-GUBZILKMSA-N
Target: Thyrotropin releasing hormone degrading enzyme (SINGLE PROTEIN), Sus scrofa
UniProt: A0A287AP33
Assay: Inhibition of pig brain TRH-DE using Glp-His-ProAMC as substrate by DPP-4-based continuous fluorometric method
Measurement: Ki = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 353.38, ALogP -2.51, HBA 5, HBD 4, PSA 164.69, QED 0.4
Compound (SMILES): Cc1cc(C)c(/C=C2\C(=O)Nc3cc(F)ccc32)[nH]1
InChIKey: LIRKGVXMEOVEPG-GHXNOFRVSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Test concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Platelet-derived growth factor receptor beta (PDGF RTK).
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 256.28, ALogP 3.26, HBA 1, HBD 2, PSA 44.89, QED 0.76
Compound (SMILES): CC(C)=CCC/C(C)=C/CC(P(C)(=O)O)P(=O)(O)O
InChIKey: CANRJQVKVMBKHH-DHZHZOJOSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition rat liver microsomal squalene synthase
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 310.27, ALogP 3.47, HBA 2, HBD 3, PSA 94.83, QED 0.49
Compound (SMILES): CCC(N[C@@H](CC(C)C)C(=O)NC1CCCCCCCCCCNC1=O)P(=O)(O)O
InChIKey: JANOCMLVAXHACE-XBMUEBEBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of semi-purified human lung fibroblast collagenase
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 447.56, ALogP 3.03, HBA 4, HBD 5, PSA 127.76, QED 0.36
Compound (SMILES): CCCC1CCC(c2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n2c(O)nnc21
InChIKey: LLPHQLCFKBSZES-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Displacement of [125-I]-labeled angiotensin II from Angiotensin II receptor, type 1 of rat uterine membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.47, ALogP 4.1, HBA 7, HBD 2, PSA 105.4, QED 0.52
Compound (SMILES): O=P(O)(O)C(CCCc1ccc(-c2ccccc2)cc1)P(=O)(O)O
InChIKey: UQVFFWAGEQWWMP-UHFFFAOYSA-N
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus CrtM
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 370.28, ALogP 3.36, HBA 2, HBD 4, PSA 115.06, QED 0.56
Compound (SMILES): CP(=O)(O)C(CCCc1ccc(-c2ccccc2)cc1)P(=O)(O)O
InChIKey: VGENPYWOFIUGGK-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition rat liver microsomal squalene synthase
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 368.31, ALogP 4.08, HBA 2, HBD 3, PSA 94.83, QED 0.64
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2cc(C)c(=O)n(C)c2)c1
InChIKey: PAVQIUDVWQYFLR-NGFHQYDQSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding inhibition towards human pituitary gonadotropin-releasing hormone receptor using [125I]buserelin.
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 606.86, ALogP 7.07, HBA 4, HBD 2, PSA 70.13, QED 0.2
Compound (SMILES): COc1ccc(CCNC[C@@H](C)c2c(-c3cc(C)cc(C)c3)[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc23)cn1
InChIKey: GIQVPSQYEHMLRH-WPCLDFDBSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding inhibition towards human pituitary gonadotropin-releasing hormone receptor using [125I]buserelin.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 592.83, ALogP 7.47, HBA 4, HBD 2, PSA 70.25, QED 0.19
Compound (SMILES): COc1c(Br)cc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1C(C)(C)C
InChIKey: NWSAURDZWOHHFM-AUWJEWJLSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Test concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Platelet-derived growth factor receptor beta (PDGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.73, ALogP 5.9, HBA 2, HBD 1, PSA 38.33, QED 0.61
Compound (SMILES): COc1ccc(/C=C2\C(=O)Nc3ccccc32)cc1C(C)(C)C
InChIKey: WBDQHTACMQEIFX-PTNGSMBKSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Test concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Platelet-derived growth factor receptor beta (PDGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.39, ALogP 4.49, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CC(C)c1cc(/C=C2\C(=O)Nc3ccccc32)cc(C(C)C)c1O
InChIKey: UGWOQEABVJFWIV-WQRHYEAKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 321.42, ALogP 5.13, HBA 2, HBD 2, PSA 49.33, QED 0.77
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCCCCN1CCN(C)CC1
InChIKey: QPWGTBVZQDMKHE-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity at cloned human Vasopressin V1a receptor stably expressed in CHO cells, using [3H]AVP as radioligand
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 523.73, ALogP 6.49, HBA 6, HBD 0, PSA 46.42, QED 0.2
Compound (SMILES): COc1ccccc1-n1c(C)nnc1-c1ccc(-c2ccccc2)cc1
InChIKey: MHJPVIGLQHLUFI-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity at cloned human Vasopressin V1a receptor stably expressed in CHO cells, using [3H]AVP as radioligand
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 341.41, ALogP 4.92, HBA 4, HBD 0, PSA 39.94, QED 0.53
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCC1CCNCC1
InChIKey: BVUVRJNGHWMKAP-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity at cloned human Vasopressin V1a receptor stably expressed in CHO cells, using [3H]AVP as radioligand
Measurement: Ki = 2.12 nM (pChEMBL 8.670000076293945)
Descriptors: MW 466.63, ALogP 6.46, HBA 5, HBD 1, PSA 51.97, QED 0.29
Compound (SMILES): CC(C)=CCC/C(C)=C/CCCC(P(=O)(O)O)P(=O)(O)CO
InChIKey: MOUIHKXMHOTURX-MDWZMJQESA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition rat liver microsomal squalene synthase
Measurement: IC50 = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 354.32, ALogP 3.57, HBA 3, HBD 4, PSA 115.06, QED 0.27
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCC1CCNCC1
InChIKey: QTEHMOPQNLCPBL-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity at cloned human Vasopressin V1a receptor stably expressed in CHO cells, using [3H]AVP as radioligand
Measurement: Ki = 7.84 nM (pChEMBL 8.109999656677246)
Descriptors: MW 452.6, ALogP 6.07, HBA 5, HBD 1, PSA 51.97, QED 0.33
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCC1CCNCC1
InChIKey: WCKVIMQTYABNGQ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity at cloned human Vasopressin V1a receptor stably expressed in CHO cells, using [3H]AVP as radioligand
Measurement: Ki = 55.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 438.58, ALogP 5.68, HBA 5, HBD 1, PSA 51.97, QED 0.4
Compound (SMILES): Fc1ccc(N(CCCN2CCNCC2)c2ccc(F)cc2)cc1
InChIKey: LRJWNYKCDTWXAG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter was determined by the displacement of [3H]WIN-35428 radioligand in rat brain
Measurement: Ki = 60.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 331.41, ALogP 3.4, HBA 3, HBD 1, PSA 18.51, QED 0.88
Compound (SMILES): C[C@@H]1CN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H](C)N1
InChIKey: TWUIGSXFXJPBFN-IAGOWNOFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter was determined by the displacement of [3H]WIN-35428 radioligand in rat brain
Measurement: Ki = 77.1 nM (pChEMBL 7.110000133514404)
Descriptors: MW 359.46, ALogP 4.18, HBA 3, HBD 1, PSA 18.51, QED 0.83
Compound (SMILES): COc1cc(CNC(=O)CCCC/C=C\C(C)C)ccc1O
InChIKey: YKPUWZUDDOIDPM-VURMDHGXSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 305.42, ALogP 3.79, HBA 3, HBD 2, PSA 58.56, QED 0.54
Compound (SMILES): COC1(c2cc(F)cc(OCc3cc4ccccc4n(C)c3=O)c2)CCOCC1
InChIKey: HDRYDBOIRHTNHM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of leukotriene B4 synthesis in human whole blood by inhibiting 5-lipoxygenase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 397.45, ALogP 3.91, HBA 5, HBD 0, PSA 49.69, QED 0.66
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCCC4)cc(Cl)nc32)[C@@H](O)C1O
InChIKey: OMLNYKJQFLJMTQ-CRTQUJCASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor was assayed by displacement of [3H]DPCPX from rat cortical membranes.
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 396.88, ALogP 1.83, HBA 8, HBD 4, PSA 112.66, QED 0.46
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CCCCC(P(C)(=O)O)P(=O)(O)O
InChIKey: HLSKAJYMVHWBBB-XYAZGONESA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition rat liver microsomal squalene synthase
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 420.47, ALogP 6.37, HBA 2, HBD 3, PSA 94.83, QED 0.18
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CCCC(P(C)(=O)O)P(=O)(O)O
InChIKey: IQXGZGUZEQQEHJ-CBXDKUCNSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition rat liver microsomal squalene synthase
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 406.44, ALogP 5.98, HBA 2, HBD 3, PSA 94.83, QED 0.21
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(P(C)(=O)O)P(=O)(O)O
InChIKey: WXLQYCKKYNNCCQ-NCZFFCEISA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition rat liver microsomal squalene synthase
Measurement: IC50 = 105.9 nM (pChEMBL 6.96999979019165)
Descriptors: MW 378.39, ALogP 5.2, HBA 2, HBD 3, PSA 94.83, QED 0.36
Compound (SMILES): CCCCc1nn(CCCC)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1
InChIKey: ABSPPPOSOQKHEQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Displacement of [125-I]-labeled angiotensin II from Angiotensin II receptor, type 1 of rat uterine membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 673.87, ALogP 8.4, HBA 8, HBD 0, PSA 83.42, QED 0.11
Compound (SMILES): O=C1N(Cc2ccc(CBr)cc2)C(Cc2ccccc2)P(=O)(O)C(Cc2ccccc2)N1Cc1ccc(CBr)cc1
InChIKey: FFXHPSLWFWPPON-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity was evaluated against HIV-1 protease
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 696.42, ALogP 8.32, HBA 2, HBD 1, PSA 60.85, QED 0.13
Compound (SMILES): CCc1ccccc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1
InChIKey: DOCORIWGLZNMHN-VMPREFPWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards Tachykinin receptor 1 in human IM-9 cells using [3H]-substance P as ligand
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 410.61, ALogP 5.63, HBA 2, HBD 1, PSA 15.27, QED 0.54
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C[C@H]5CC[C@@H]4C5)cc3c2[C@H](C)CNCCCCc2ccncc2)c1
InChIKey: ISCMQUQGLIDHBV-LFWISAHLSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding inhibition towards human pituitary gonadotropin-releasing hormone receptor using [125I]buserelin.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 576.83, ALogP 7.85, HBA 3, HBD 2, PSA 61.02, QED 0.18
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C[C@@H]5CC[C@H]4C5)cc3c2[C@H](C)CNCCCCc2ccncc2)c1
InChIKey: ISCMQUQGLIDHBV-JLDIWXBFSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding inhibition towards human pituitary gonadotropin-releasing hormone receptor using [125I]buserelin.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 576.83, ALogP 7.85, HBA 3, HBD 2, PSA 61.02, QED 0.18
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCCC4CC5)cc3c2[C@H](C)CNCCCCc2ccncc2)c1
InChIKey: XLRPEXGZFCCNIN-ZDVODEEHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding inhibition towards human pituitary gonadotropin-releasing hormone receptor using [125I]buserelin.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 590.86, ALogP 8.38, HBA 3, HBD 2, PSA 61.02, QED 0.17
Compound (SMILES): Cc1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1CCC(=O)O
InChIKey: JNDVEAXZWJIOKB-JYRVWZFOSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of bFGF-mediated tyrosine phosphorylation
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 296.33, ALogP 2.83, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): CCCCn1nc(C(CCC)CCBr)n(Cc2ccc(-c3ccccc3-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)cc2)c1=O
InChIKey: IPDKNWWOWDROHW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Displacement of [125-I]-labeled angiotensin II from Angiotensin II receptor, type 1 of rat uterine membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 780.81, ALogP 9.72, HBA 8, HBD 0, PSA 83.42, QED 0.07
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCN1CCN(C)CC1
InChIKey: ZSDWKYZVMQPHIB-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity at cloned human Vasopressin V1a receptor stably expressed in CHO cells, using [3H]AVP as radioligand
Measurement: Ki = 38.3 nM (pChEMBL 7.420000076293945)
Descriptors: MW 467.62, ALogP 4.93, HBA 6, HBD 0, PSA 46.42, QED 0.34
Compound (SMILES): COCP(=O)(O)C(CCC/C=C(\C)CC/C=C(\C)CCC=C(C)C)P(=O)(O)O
InChIKey: PLYWNJNFYQHMNE-MMOYSQFZSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition rat liver microsomal squalene synthase
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 436.47, ALogP 5.95, HBA 3, HBD 3, PSA 104.06, QED 0.18
Compound (SMILES): COCP(=O)(O)C(CCCc1ccc(-c2ccccc2)cc1)P(=O)(O)O
InChIKey: NZPUAFQASWYNAS-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition rat liver microsomal squalene synthase
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 398.33, ALogP 4.05, HBA 3, HBD 3, PSA 104.06, QED 0.55
Compound (SMILES): CC(C)=CCC/C(C)=C/CCCC(P(C)(=O)O)P(=O)(O)O
InChIKey: PNXHNOHUDILHSH-UKTHLTGXSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition rat liver microsomal squalene synthase
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 338.32, ALogP 4.25, HBA 2, HBD 3, PSA 94.83, QED 0.33
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc(N2CCOCC2)cc1
InChIKey: FWFISWZSIAJQSO-LGMDPLHJSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Test concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Platelet-derived growth factor receptor beta (PDGF RTK).
Measurement: IC50 = 33100 nM (pChEMBL 4.480000019073486)
Descriptors: MW 306.37, ALogP 3.02, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): COC(C)(c1nccs1)c1cccc(OCc2ccc3ccccc3c2)c1C
InChIKey: WKQNIPCWBUKOAK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of leukotriene B4 synthesis in human whole blood by inhibiting 5-lipoxygenase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 389.52, ALogP 6.09, HBA 4, HBD 0, PSA 31.35, QED 0.4
Compound (SMILES): COc1cc(CC(=O)N[C@@H](CC(C)C)c2cc(CCC(=O)O)on2)ccc1NC(=O)Nc1ccccc1C
InChIKey: USEDUTJSKDZBGX-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human recombinant sVCAM-1 binding to alpha4-beta1 integrin (VLA-4) in ELISA
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 522.6, ALogP 5.1, HBA 6, HBD 4, PSA 142.79, QED 0.26
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)c2nc(CCC(=O)O)cs2)cc1
InChIKey: YOFYASSLUASIEF-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human recombinant sVCAM-1 binding to alpha4-beta1 integrin (VLA-4) in ELISA
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 508.64, ALogP 5.56, HBA 5, HBD 4, PSA 120.42, QED 0.27
Compound (SMILES): Clc1cccc(CN[C@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)c1
InChIKey: OSCUVIRCTXFEQR-SVBPBHIXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards Tachykinin receptor 1 in human IM-9 cells using [3H]-substance P as ligand
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 417, ALogP 5.72, HBA 2, HBD 1, PSA 15.27, QED 0.55
Compound (SMILES): CC(C)C[C@@H](C(=O)NC1CCCCCCCCCCNC1=O)[C@@H](S)CC(=O)OC(C)C
InChIKey: KHEOURQZCXLXMH-TYVLQRECSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of semi-purified human lung fibroblast collagenase
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 456.69, ALogP 4.41, HBA 5, HBD 3, PSA 84.5, QED 0.37
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C[C@H](CC(=O)O)NC(=O)c2c(Cl)cccc2Cl)cc1
InChIKey: IRBBMKUIRCTMHW-QGZVFWFLSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Alpha4-beta1 integrin in Jurkat cells
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 488.37, ALogP 5.49, HBA 4, HBD 2, PSA 84.86, QED 0.42
Compound (SMILES): CCCCn1nc(C(CCC)CCO)n(Cc2ccc(-c3ccccc3-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)cc2)c1=O
InChIKey: JEHWIMWMYJWSFC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Displacement of [125-I]-labeled angiotensin II from Angiotensin II receptor, type 1 of rat uterine membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 717.92, ALogP 8.32, HBA 9, HBD 1, PSA 103.65, QED 0.1
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCN1CCN(C)CC1
InChIKey: OTAOVHITJRHQLO-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity at cloned human Vasopressin V1a receptor stably expressed in CHO cells, using [3H]AVP as radioligand
Measurement: Ki = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 481.64, ALogP 5.32, HBA 6, HBD 0, PSA 46.42, QED 0.3
Compound (SMILES): CCO[C@@H](Cc1ccc(OCC=C(c2ccccc2)c2ccccc2)cc1)C(=O)O
InChIKey: VIZRKWWMIFWRJH-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro activation of human peroxisome proliferator activated receptor alpha
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 402.49, ALogP 5.23, HBA 3, HBD 1, PSA 55.76, QED 0.5
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C(/c2ccccc2)c2ccc(Br)cc2)cc1)C(=O)O
InChIKey: CJGRPCBFIYJMOR-NHOMFQCRSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro activation of human peroxisome proliferator activated receptor alpha
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 481.39, ALogP 5.99, HBA 3, HBD 1, PSA 55.76, QED 0.39
Compound (SMILES): COc1cccc(CN[C@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)c1
InChIKey: QRXVHHGJYZCNHF-NSOVKSMOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards Tachykinin receptor 1 in human IM-9 cells using [3H]-substance P as ligand
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 412.58, ALogP 5.08, HBA 3, HBD 1, PSA 24.5, QED 0.59
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)c2nc(CC(=O)O)cs2)cc1
InChIKey: XNRQBLKIOQTKCL-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human recombinant sVCAM-1 binding to alpha4-beta1 integrin (VLA-4) in ELISA
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 494.62, ALogP 5.17, HBA 5, HBD 4, PSA 120.42, QED 0.31
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)c2ncc(CC(=O)O)s2)cc1
InChIKey: FIOJEIDTFLTZLC-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Alpha4-beta1 integrin in Jurkat cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 494.62, ALogP 5.17, HBA 5, HBD 4, PSA 120.42, QED 0.31
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)c2cc(CCC(=O)O)on2)cc1
InChIKey: YVUDZGKPSPCYKB-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human recombinant sVCAM-1 binding to alpha4-beta1 integrin (VLA-4) in ELISA
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 492.58, ALogP 5.09, HBA 5, HBD 4, PSA 133.56, QED 0.29
Compound (SMILES): CCOC(=O)c1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1C
InChIKey: FRFBYLIZAQERFO-WQLSENKSSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Test concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Platelet-derived growth factor receptor beta (PDGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.33, ALogP 2.99, HBA 3, HBD 2, PSA 71.19, QED 0.68
Compound (SMILES): COC(=O)CCc1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1C
InChIKey: VRMXPMBMTRWBBB-ZROIWOOFSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Test concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Platelet-derived growth factor receptor beta (PDGF RTK).
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 310.35, ALogP 2.92, HBA 3, HBD 2, PSA 71.19, QED 0.67
Compound (SMILES): CC(C)=CCCCC(P(=O)(O)O)P(=O)(O)O
InChIKey: MKYXQIVXANIJGK-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition rat liver microsomal squalene synthase
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 272.17, ALogP 1.8, HBA 2, HBD 4, PSA 115.06, QED 0.33
Compound (SMILES): C=CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCC)C1/C=C/c1ccc([N+](=O)[O-])cc1
InChIKey: NBYCGOUEQOTOSO-SXCHPFRQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor.
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 474.51, ALogP 5.65, HBA 7, HBD 1, PSA 111.26, QED 0.17
Compound (SMILES): CC(C)=CCC/C(C)=C/CC(P(=O)(O)O)P(=O)(O)O
InChIKey: HMRLDZHPNDPQNS-JXMROGBWSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition rat liver microsomal squalene synthase
Measurement: IC50 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 312.24, ALogP 2.75, HBA 2, HBD 4, PSA 115.06, QED 0.42
Compound (SMILES): COc1ccccc1CN[C@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
InChIKey: FLNYLINBEZROPL-WUFINQPMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards Tachykinin receptor 1 in human IM-9 cells using [3H]-substance P as ligand
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 412.58, ALogP 5.08, HBA 3, HBD 1, PSA 24.5, QED 0.59
Compound (SMILES): CCOc1ccccc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1
InChIKey: GPUOQABHPXXQED-VMPREFPWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards Tachykinin receptor 1 in human IM-9 cells using [3H]-substance P as ligand
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 426.6, ALogP 5.47, HBA 3, HBD 1, PSA 24.5, QED 0.52
Compound (SMILES): Clc1ccc(CN[C@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)cc1
InChIKey: AVOBUSCWJGQAJM-SVBPBHIXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards Tachykinin receptor 1 in human IM-9 cells using [3H]-substance P as ligand
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 417, ALogP 5.72, HBA 2, HBD 1, PSA 15.27, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccc(Cl)cc3[C@](O)(c3ccccc3Cl)[C@@H]2C(=O)N2CCC[C@H]2C(N)=O)cc1OC
InChIKey: CEBYCSRFKCEUSW-NAYZPBBASA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of human vasopressin V1a receptor expressed in CHO cells by polarisation binding assay using 96-well plate membranes
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 620.51, ALogP 3.3, HBA 7, HBD 2, PSA 139.47, QED 0.41
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCCCC5C5CCCCC54)cc3c2[C@H](C)CNCCCCc2ccncc2)c1
InChIKey: BKSRWLOPOUNWJY-AMMNUJJISA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding inhibition towards human pituitary gonadotropin-releasing hormone receptor using [125I]buserelin.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 658.97, ALogP 9.8, HBA 3, HBD 2, PSA 61.02, QED 0.16
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccco1
InChIKey: PGZGBDVILWVGSF-DHZHZOJOSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Test concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Platelet-derived growth factor receptor beta (PDGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 211.22, ALogP 2.77, HBA 2, HBD 1, PSA 42.24, QED 0.74
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C(/c2ccccc2)c2ccc(-c3ccco3)cc2)cc1)C(=O)O
InChIKey: XHKNGLNAUZPBHP-HDFSHUSISA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro activation of human peroxisome proliferator activated receptor alpha
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 468.55, ALogP 6.49, HBA 4, HBD 1, PSA 68.9, QED 0.27
Compound (SMILES): CCO[C@@H](Cc1ccc(OCC=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1)C(=O)O
InChIKey: QAXXXYINXOAMIX-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro activation of human peroxisome proliferator activated receptor alpha
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 462.54, ALogP 5.25, HBA 5, HBD 1, PSA 74.22, QED 0.4
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(COCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: HCCYYUWFQWPMDZ-UHFFFAOYSA-N
Target: Stromelysin-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q02853
Assay: Binding affinity against matrix metalloprotease-11.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 696.74, ALogP 5.28, HBA 6, HBD 5, PSA 172.84, QED 0.08
Compound (SMILES): CC(C)CC(CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZGTPJERIIBYCFG-UHFFFAOYSA-N
Target: Stromelysin-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q02853
Assay: Binding affinity against matrix metalloprotease-11.
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 632.7, ALogP 5.11, HBA 5, HBD 5, PSA 163.61, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(C)C
InChIKey: URZOOXFOFSFBEB-YIWNHYTNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human brain beta-secretase, using MBPC125Swe (maltose-binding-protein C-125 Swedish) assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 2140.38
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(C)C
InChIKey: YYGKMEHTMNAWHZ-LUYHITCQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human brain beta-secretase, using MBPC125Swe (maltose-binding-protein C-125 Swedish) assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 2121.38
Compound (SMILES): CCO[C@@H](Cc1ccc(OCC=C(c2ccc(-c3ccco3)cc2)c2ccc(-c3ccco3)cc2)cc1)C(=O)O
InChIKey: UGZBEZSNPTZBMB-XIFFEERXSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro activation of human peroxisome proliferator activated receptor alpha
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 534.61, ALogP 7.75, HBA 5, HBD 1, PSA 82.04, QED 0.18
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CCCC(P(=O)(O)O)P(=O)(O)O
InChIKey: YPQKZSYUHCGNHF-QKXOVSGLSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition rat liver microsomal squalene synthase
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 408.41, ALogP 5.26, HBA 2, HBD 4, PSA 115.06, QED 0.2
Compound (SMILES): COc1ccccc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: WCOQELYASVJLJH-NSOVKSMOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards Tachykinin receptor 1 in human IM-9 cells using [3H]-substance P as ligand
Measurement: IC50 = 67.7 nM (pChEMBL 7.170000076293945)
Descriptors: MW 481.47, ALogP 6.39, HBA 3, HBD 1, PSA 24.5, QED 0.42
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCCN1CCN(C)CC1
InChIKey: QGMMODBBVFVJMR-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity at cloned human Vasopressin V1a receptor stably expressed in CHO cells, using [3H]AVP as radioligand
Measurement: Ki = 4.09 nM (pChEMBL 8.390000343322754)
Descriptors: MW 495.67, ALogP 5.71, HBA 6, HBD 0, PSA 46.42, QED 0.26
Compound (SMILES): CCc1ccc(/C=C2\C(=O)Nc3ccccc32)s1
InChIKey: MFRZHGSWQHNIEA-LCYFTJDESA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Test concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Platelet-derived growth factor receptor beta (PDGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 255.34, ALogP 3.8, HBA 2, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): CSc1ccc(/C=C2\C(=O)Nc3cccc(C)c32)s1
InChIKey: WIWNKOJNZFTMRN-FLIBITNWSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Test concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Platelet-derived growth factor receptor beta (PDGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.41, ALogP 4.27, HBA 3, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): CCS(=O)(=O)N1CCN(C(=O)C(C)(C)c2ccc3[nH]c(-c4cc(C)cc(C)c4)c([C@H](C)CNCCCCc4ccncc4)c3c2)CC1
InChIKey: XMTTVOWPPRXBMY-GDLZYMKVSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding inhibition towards human pituitary gonadotropin-releasing hormone receptor using [125I]buserelin.
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 657.92, ALogP 6.33, HBA 5, HBD 2, PSA 98.4, QED 0.16
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)cc3c2[C@H](C)CNCCCCc2ccncc2)c1
InChIKey: YRQYJAAMCSTHMK-SSEXGKCCSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding inhibition towards human pituitary gonadotropin-releasing hormone receptor using [125I]buserelin.
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 665.92, ALogP 7.92, HBA 5, HBD 2, PSA 90.56, QED 0.16
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC(C)(C)C4)cc3c2[C@H](C)CNCCCCc2ccncc2)c1
InChIKey: VSKOOHMDISQKAR-HHHXNRCGSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding inhibition towards human pituitary gonadotropin-releasing hormone receptor using [125I]buserelin.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 564.82, ALogP 7.71, HBA 3, HBD 2, PSA 61.02, QED 0.18
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCCCN1CCC(N2CCCCC2)CC1
InChIKey: LZBBZUWWQMKLNP-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity at cloned human Vasopressin V1a receptor stably expressed in CHO cells, using [3H]AVP as radioligand
Measurement: Ki = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 577.82, ALogP 7.8, HBA 6, HBD 0, PSA 46.42, QED 0.16
Compound (SMILES): O=C(O)CN1CCCCCC(NC(CCc2ccccc2)C(=O)O)C1=O
InChIKey: SLHZGQUSIZGOKT-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory concentration (isomer A) against Angiotensin I converting enzyme
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 362.43, ALogP 1.52, HBA 4, HBD 3, PSA 106.94, QED 0.65
Compound (SMILES): C[C@@H]1CN(CCCn2c3ccc(Br)cc3c3cc(Br)ccc32)C[C@@H](C)N1
InChIKey: ZFYKCNUOELWCKS-HUUCEWRRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter was determined by the displacement of [3H]WIN-35428 radioligand in rat brain
Measurement: Ki = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 479.26, ALogP 5.39, HBA 3, HBD 1, PSA 20.2, QED 0.54
Compound (SMILES): CCCCn1nc(C(CCC)CC2=NC(C)(C)CO2)n(Cc2ccc(-c3ccccc3-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)cc2)c1=O
InChIKey: KYAKGVHMZAVIIH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Displacement of [125-I]-labeled angiotensin II from Angiotensin II receptor, type 1 of rat uterine membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 785.01, ALogP 9.54, HBA 10, HBD 0, PSA 105.01, QED 0.09
Compound (SMILES): CC(C)=CCC/C(C)=C/CCCCC(P(=O)(O)O)P(=O)(O)O
InChIKey: JCYZSGYSCXRCHX-UKTHLTGXSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition rat liver microsomal squalene synthase
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 354.32, ALogP 3.92, HBA 2, HBD 4, PSA 115.06, QED 0.27
Compound (SMILES): CC(C)=CCC/C(C)=C/CCC(P(=O)(O)O)P(=O)(O)O
InChIKey: FGZUXOITCHCUOX-DHZHZOJOSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition rat liver microsomal squalene synthase
Measurement: IC50 = 77.7 nM (pChEMBL 7.110000133514404)
Descriptors: MW 326.27, ALogP 3.14, HBA 2, HBD 4, PSA 115.06, QED 0.4
Compound (SMILES): OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: HPCHCQKXJNQWHO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter was determined by the displacement of [3H]WIN-35428 radioligand in rat brain
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 465.59, ALogP 5.23, HBA 4, HBD 1, PSA 29.95, QED 0.44
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(P(=O)(O)O)P(=O)(O)O
InChIKey: QBAOBDKNTDWTHR-YFVJMOTDSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition rat liver microsomal squalene synthase
Measurement: IC50 = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 380.36, ALogP 4.48, HBA 2, HBD 4, PSA 115.06, QED 0.33
Compound (SMILES): O=C(O)C(CCCc1ccc(-c2ccccc2)cc1)P(=O)(O)O
InChIKey: QNIGGUIVSJGJNF-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition rat liver microsomal squalene synthase
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 334.31, ALogP 3.31, HBA 2, HBD 3, PSA 94.83, QED 0.68
Compound (SMILES): Cn1cc(Cc2cn(CC(=O)N(CCN(CCO)CCO)Cc3ccc(-c4ccc(Cl)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIKey: RAGXHIOOJLIKBZ-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory concentration against Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) was estimated
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 719.28, ALogP 4.63, HBA 10, HBD 2, PSA 116.72, QED 0.11
Compound (SMILES): CCN(CCO)CCN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: IYWLLEISTIXAQH-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory concentration against Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) was estimated
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 703.28, ALogP 5.66, HBA 9, HBD 1, PSA 96.49, QED 0.1
Compound (SMILES): Cn1cc(Cc2cn(CC(=O)N(CCN3CCOCC3)Cc3ccc(-c4ccc(Cl)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIKey: WHTMZPVPXYRTDK-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory concentration against Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) was estimated
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 701.27, ALogP 5.68, HBA 9, HBD 0, PSA 85.49, QED 0.12
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCCCN1CCN(C)CC1
InChIKey: NICLGLCYSXNRKC-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity at cloned human Vasopressin V1a receptor stably expressed in CHO cells, using [3H]AVP as radioligand
Measurement: Ki = 1.04 nM (pChEMBL 8.979999542236328)
Descriptors: MW 509.7, ALogP 6.1, HBA 6, HBD 0, PSA 46.42, QED 0.23
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C[C@H]5CCCC[C@H]5C4)cc3c2[C@H](C)CNCCCCc2ccncc2)c1
InChIKey: GVCFXLOSGDFPGG-UVQPCEMDSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding inhibition towards human pituitary gonadotropin-releasing hormone receptor using [125I]buserelin.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 604.88, ALogP 8.49, HBA 3, HBD 2, PSA 61.02, QED 0.17
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N(CC(C)C)CC(C)C)cc3c2[C@H](C)CNCCCCc2ccncc2)c1
InChIKey: IAOSIUSNGUBCRR-WJOKGBTCSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding inhibition towards human pituitary gonadotropin-releasing hormone receptor using [125I]buserelin.
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 608.92, ALogP 8.98, HBA 3, HBD 2, PSA 61.02, QED 0.13
Compound (SMILES): Cc1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1C
InChIKey: RSEXIUPHAVGKPO-GHXNOFRVSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Test concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Platelet-derived growth factor receptor beta (PDGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 238.29, ALogP 3.12, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): CN(C)CCN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: BFCVOTGOHBEFMZ-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory concentration against Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) was estimated
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 659.23, ALogP 5.91, HBA 8, HBD 0, PSA 76.26, QED 0.12