lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1CCN(Cc2ccc3cc(F)ccc3c2)CC1)NS(=O)(=O)c1ccccc1
InChIKey: SFPGIRFFPMPQLC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium flux
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 441.53, ALogP 3.63, HBA 4, HBD 2, PSA 78.51, QED 0.63
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(c4ccccc4)(c4ccc(Cl)nc4)CC3)C(C)(C)C2)cc1
InChIKey: PRWXESAUYURLIF-MLWJCNIFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG potassium channel expressed in HEK293 cells
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 560.18, ALogP 7.2, HBA 4, HBD 1, PSA 54.46, QED 0.31
Compound (SMILES): CC(=O)N(C)Cc1cn2cc(NC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)ccc2n1
InChIKey: AJYZGIPEBSDQDP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 466.46, ALogP 5.25, HBA 4, HBD 1, PSA 66.71, QED 0.44
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(c4ccccc4)(c4nnc(C)o4)CC3)C(C)(C)C2)cc1
InChIKey: HJHRUMZQSNPUKZ-QIDLSXJSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG potassium channel expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.71, ALogP 5.84, HBA 6, HBD 1, PSA 80.49, QED 0.41
Compound (SMILES): CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(N(C)C)c1CC(=O)O
InChIKey: XEOSTBFUCNZKGS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human prostaglandin D2 receptor
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 501.51, ALogP 4.1, HBA 6, HBD 2, PSA 98.66, QED 0.48
Compound (SMILES): Cc1c(C2CC2)nc2ccc(NC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)cn12
InChIKey: YTHMURPQLYPGKV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 435.45, ALogP 6.46, HBA 3, HBD 1, PSA 46.4, QED 0.4
Compound (SMILES): CC(O)c1c(C2CC2)nc2ccc(NC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)cn12
InChIKey: DQHIOOGYMMTCIA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 465.48, ALogP 6.2, HBA 4, HBD 2, PSA 66.63, QED 0.37
Compound (SMILES): CN([C@@H]1CCc2c(c3cccnc3n2CC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: DBIFFPLSGSBZGY-CQSZACIVSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human prostaglandin D2 receptor
Measurement: IC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 417.46, ALogP 2.44, HBA 5, HBD 1, PSA 92.5, QED 0.69
Compound (SMILES): CC(C)CN(C(=O)c1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: YZKDZSSMZPGBAY-SFHVURJKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 322.45, ALogP 3.81, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1)c1cc(O)c(O)c(O)c1
InChIKey: VYZUGUMDCRPGDQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase assessed as inhibition of strand transfer activity by 32P-labelled assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 445.41, ALogP 2.76, HBA 8, HBD 5, PSA 179.1, QED 0.22
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(C(=O)N4CCCCC4)(c4ccccc4)CC3)C(C)(C)C2)cc1
InChIKey: NWYSTKOQSNEIDT-KHMDJKJYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG potassium channel expressed in HEK293 cells
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 559.79, ALogP 6.11, HBA 4, HBD 1, PSA 61.88, QED 0.44
Compound (SMILES): Cc1ncc(/C=C2\C[C@H]3[C@@H]4CC[C@H]5N(C)C(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)cn1
InChIKey: MWAGVBZZKRTPHE-YKKAYUNGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]methyltrienolone from androgen receptor in human MDA-MB-453 cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 407.56, ALogP 3.78, HBA 4, HBD 1, PSA 66.32, QED 0.77
Compound (SMILES): COc1ccccc1[C@@H](C)N[C@@H]1CC[C@@H](C(=O)N2CCC(C(=O)N3CCCC3)(c3ccccc3)CC2)C(C)(C)C1
InChIKey: YZRLWQACIOKUIV-NLFWHDTNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG potassium channel expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 545.77, ALogP 5.72, HBA 4, HBD 1, PSA 61.88, QED 0.48
Compound (SMILES): Cc1c(C2CC2)nc2ccc(NC(=O)c3ccc(-c4cnc(C(F)(F)F)nc4)cc3)cn12
InChIKey: FGYZDLINVANVIK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 437.43, ALogP 5.25, HBA 5, HBD 1, PSA 72.18, QED 0.47
Compound (SMILES): Cc1c(C2CC2)nc2ccc(NC(=O)c3ncc(-c4ccc(F)cc4)cn3)cn12
InChIKey: KHBSSGREAISYNW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 387.42, ALogP 4.37, HBA 5, HBD 1, PSA 72.18, QED 0.56
Compound (SMILES): CC(C)c1ccccc1C(=O)N(CC1CCC1)[C@H]1CCNC1
InChIKey: LLXDSNCKQBRHMZ-INIZCTEOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 300.45, ALogP 3.41, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): O=C(c1ccccc1Oc1ccccc1)N(CC1CCC1)[C@H]1CCNC1
InChIKey: WQAXZHUMPQMMEW-SFHVURJKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 350.46, ALogP 4.08, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): C[C@@H]1CNc2c(sc3ccc4nc(-c5cncnc5)ccc4c23)C(=O)N1
InChIKey: BOGPCCOCPGCUAT-SNVBAGLBSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 361.43, ALogP 3.45, HBA 6, HBD 2, PSA 79.8, QED 0.54
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2n1S(=O)(=O)c1ccccc1F
InChIKey: IBZUSPOJNNPHMD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant RNA-dependent DNA polymerase activity of reverse transcriptase assessed as incorporation of radioactive dTTP into poly(rA)/oligo(dT)
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 326.74, ALogP 2.36, HBA 4, HBD 1, PSA 71.93, QED 0.79
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC=C(c3ccccc3)CC2)cc1
InChIKey: KEQYWPGTTSGRPO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 369.53, ALogP 4.85, HBA 2, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PJYYBCXMCWDUAZ-JJJZTNILSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P34021
Assay: Binding affinity to ecdysone receptor ligand binding domain in Drosophila melanogaster assessed as number of hydrogen bonds formed
Measurement: IC50 = 1.288 nM (pChEMBL 8.890000343322754)
Descriptors: MW 464.64, ALogP 2.74, HBA 6, HBD 5, PSA 118.22, QED 0.43
Compound (SMILES): CC(C)N(C(=O)c1ccccc1C(F)(F)F)[C@H]1CCNC1
InChIKey: UYHGUPUXXZHREH-NSHDSACASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 300.32, ALogP 2.92, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCCC(O)(c3ccccc3)CC2)cc1
InChIKey: ICDJUCYBESEOJP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 387.55, ALogP 4.05, HBA 3, HBD 1, PSA 57.61, QED 0.86
Compound (SMILES): CC(=O)Oc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc(OC(C)=O)c1OC(C)=O
InChIKey: HMJWHHZNWNCONG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase assessed as inhibition of strand transfer activity by 32P-labelled assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 540.55, ALogP 3.82, HBA 9, HBD 2, PSA 154.17, QED 0.32
Compound (SMILES): O=C(O)/C=C(/CCc1ccc(Cl)cc1Cl)c1ccccc1
InChIKey: VPKALQUQOVRSNM-UVTDQMKNSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Binding affinity to PDK1 (50 to 359) by isothermal titration calorimetry
Measurement: Kd = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 321.2, ALogP 5.09, HBA 1, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): CC(C)c1ccccc1C(=O)N(CC1CC1)[C@H]1CCNC1
InChIKey: OUQIHZQQYQPARR-HNNXBMFYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 286.42, ALogP 3.02, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CC(C)c1ccccc1C(=O)N(C1CCCC1)[C@H]1CCNC1
InChIKey: HGAHRPAUWSBEBM-INIZCTEOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 300.45, ALogP 3.56, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(C)c1ccccc1C(=O)N(CC1CCCC1)[C@H]1CCNC1
InChIKey: FGTRDYXFZBKEJR-KRWDZBQOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 314.47, ALogP 3.8, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): Clc1ccc(-c2nc(CNC3CCCC3)cn2-c2ccc(Cl)cc2Cl)cc1
InChIKey: ZZYHNLRXKIZAFQ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human ORL1 receptor expressed in CHO cells
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 420.77, ALogP 6.53, HBA 3, HBD 1, PSA 29.85, QED 0.51
Compound (SMILES): Clc1ccc(-c2nc(CNC3CCCC3)nn2-c2ccc(Cl)cc2Cl)cc1
InChIKey: PVYXQGQHJUSJJG-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human ORL1 receptor expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 421.76, ALogP 5.93, HBA 4, HBD 1, PSA 42.74, QED 0.56
Compound (SMILES): CSc1ccc(/C=C2\NC(=O)NC2=O)cc1
InChIKey: XTMVUGQFVUETDJ-TWGQIWQCSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta by ELISA
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 234.28, ALogP 1.59, HBA 3, HBD 2, PSA 58.2, QED 0.46
Compound (SMILES): CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: UQTLRMAXXDCFFD-MUURXVJHSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P34021
Assay: Binding affinity to ecdysone receptor ligand binding domain in Drosophila melanogaster assessed as number of hydrogen bonds formed
Measurement: IC50 = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 450.66, ALogP 3.7, HBA 5, HBD 4, PSA 97.99, QED 0.51
Compound (SMILES): O=C(c1ccccc1C(F)(F)F)N(CC1CCC1)[C@@H]1CCNC1
InChIKey: SWADTMSKMJUFBO-CYBMUJFWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 326.36, ALogP 3.31, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(/C=C/C(=O)O)c1
InChIKey: YUSCXDGWCVLTEK-CMDGGOBGSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 by fluorimetric analysis
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 282.3, ALogP 2.63, HBA 3, HBD 3, PSA 92.42, QED 0.73
Compound (SMILES): O=C1c2ccccc2N[C@@]12C[C@]13CCN(CC4CC4)[C@H](Cc4ccc(O)cc41)[C@]3(O)C2
InChIKey: ZYKAZXLZKNSDFZ-VNSJUHMKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from Hartley guinea pig mu opioid receptor by liquid scintillation counter
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 416.52, ALogP 3.24, HBA 5, HBD 3, PSA 72.8, QED 0.7
Compound (SMILES): CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: UQTLRMAXXDCFFD-HTMKTGTPSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P34021
Assay: Binding affinity to ecdysone receptor ligand binding domain in Drosophila melanogaster assessed as number of hydrogen bonds formed
Measurement: IC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 450.66, ALogP 3.7, HBA 5, HBD 4, PSA 97.99, QED 0.51
Compound (SMILES): Cc1ccc(-n2c(-c3ncccc3Cl)nc(CN[C@H]3CC[C@@H](F)C3)c2C)cn1
InChIKey: SQTWRPBDKFGKKA-CVEARBPZSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human ORL1 receptor expressed in CHO cells
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 399.9, ALogP 4.58, HBA 5, HBD 1, PSA 55.63, QED 0.68
Compound (SMILES): COCCN1CCc2c(C)c(NS(C)(=O)=O)c(C)c(NC(=O)C(C)(C)C)c21
InChIKey: CMFVHXWONLKWQY-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition of ACAT in Japanese White rabbit liver microsomes
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 397.54, ALogP 2.67, HBA 5, HBD 2, PSA 87.74, QED 0.77
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(CCO)c1
InChIKey: ZCCGBAKTMUSIEK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 by fluorimetric analysis
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 256.3, ALogP 2.06, HBA 3, HBD 3, PSA 75.35, QED 0.77
Compound (SMILES): NC(=O)c1ccccc1Sc1ccccc1
InChIKey: CPTFVDLLWNPUGJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 by fluorimetric analysis
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 229.3, ALogP 2.94, HBA 2, HBD 1, PSA 43.09, QED 0.88
Compound (SMILES): CNc1cccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIKey: QAEKGVKCHDBGEN-VWLOTQADSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 535.62, ALogP 5.09, HBA 6, HBD 4, PSA 137.74, QED 0.23
Compound (SMILES): Cc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)oc2cccc(N(C)C)c12
InChIKey: NSOWFDNMRUSVGR-SANMLTNESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 549.65, ALogP 5.11, HBA 6, HBD 3, PSA 128.95, QED 0.26
Compound (SMILES): CCN(CC(O)(CNc1cccc2c1cnn2-c1ccc(F)cc1)C(F)(F)F)C(=O)c1c(Cl)cccc1Cl
InChIKey: BOOFQRVMDWIJAI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 569.39, ALogP 6.34, HBA 5, HBD 2, PSA 70.39, QED 0.24
Compound (SMILES): CC(C)(C)n1c(CNC2CCCC2)nc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: QPMQVZBFSSEPMX-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human ORL1 receptor expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 476.88, ALogP 7.96, HBA 3, HBD 1, PSA 29.85, QED 0.4
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)c1nc2ccccc2[nH]1
InChIKey: WYLIUTMBTUOERM-YGPDHOBYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.443 nM (pChEMBL 9.350000381469727)
Descriptors: MW 583.65, ALogP 2.55, HBA 7, HBD 5, PSA 178.71, QED 0.19
Compound (SMILES): CC(=O)OC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)c1nc2ccccc2[nH]1
InChIKey: LADAJPWUCQHGHY-FMYROPPKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 597.67, ALogP 2.64, HBA 8, HBD 4, PSA 167.71, QED 0.17
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CO)C(=O)c1nc2ccccc2[nH]1
InChIKey: KJNJRTGUXLNNSC-YGPDHOBYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.179 nM (pChEMBL 9.75)
Descriptors: MW 555.64, ALogP 2.07, HBA 7, HBD 5, PSA 161.64, QED 0.21
Compound (SMILES): Fc1ccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)cc1
InChIKey: LHPQIFURGZJMMZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 323.42, ALogP 4.07, HBA 2, HBD 2, PSA 31.06, QED 0.76
Compound (SMILES): Clc1ccc(-c2c(-c3ccc(Cl)cc3Cl)nc(CNC3CCCC3)n2C2CCC2)cc1
InChIKey: IXVGMZBRGGKQBF-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human ORL1 receptor expressed in CHO cells
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 474.86, ALogP 7.93, HBA 3, HBD 1, PSA 29.85, QED 0.39
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccc(N)c3)cc2)cc1OC1CCCCC1
InChIKey: ZGYZKUVOZXMDDH-NDEPHWFRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant adrenergic beta3 receptor expressed in CHO cells assessed as stimulation of cAMP level after 1 hr by enzyme immunoassay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 551.71, ALogP 4.2, HBA 7, HBD 4, PSA 130.75, QED 0.21
Compound (SMILES): O=C(NC1CC2CCC(C1)N2Cc1ccc2cc(F)ccc2c1)c1cc[n+]([O-])cc1C(=O)N1CCCCC1
InChIKey: SBJLPUIBYIEHFY-UHFFFAOYSA-N
Target: Probable C-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P51678
Assay: Inhibition of mouse CCR3
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 516.62, ALogP 4.16, HBA 4, HBD 1, PSA 79.59, QED 0.41
Compound (SMILES): Cc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)oc2cccc(CCCO)c12
InChIKey: QXMXXJUEHWZLCA-MHZLTWQESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 564.66, ALogP 4.97, HBA 6, HBD 4, PSA 145.94, QED 0.2
Compound (SMILES): N#Cc1cccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)c1
InChIKey: YKDPKVFUKKJFFE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 330.44, ALogP 3.8, HBA 3, HBD 2, PSA 54.85, QED 0.76
Compound (SMILES): CC(C)Cn1c(CNC2CCCC2)nc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: OFILQCHYCUDDFI-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human ORL1 receptor expressed in CHO cells
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 476.88, ALogP 7.87, HBA 3, HBD 1, PSA 29.85, QED 0.38
Compound (SMILES): FC(F)Cn1c(CNC2CCCC2)nc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: PMJQRZTZNLSQAZ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human ORL1 receptor expressed in CHO cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 484.81, ALogP 7.47, HBA 3, HBD 1, PSA 29.85, QED 0.38
Compound (SMILES): N#Cc1c(N2CCOCC2)nc2[nH]nc(N)c2c1-c1ccccc1
InChIKey: JIVQOCIDPIWGFN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-fusion DYRK1A expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.36, ALogP 1.92, HBA 6, HBD 2, PSA 103.85, QED 0.75
Compound (SMILES): COc1nc(NNC(C)=O)c(C#N)c(-c2ccccc2)c1C#N
InChIKey: GRVZQBLRRPUPTO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-fusion DYRK1A expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.31, ALogP 1.96, HBA 6, HBD 2, PSA 110.83, QED 0.84
Compound (SMILES): Cn1nc(C(C)(C)C)cc1C(=O)N[C@@H](Cc1cccc(-c2nncs2)c1)C(=O)NCC#N
InChIKey: ACGFKLACOBPYKQ-INIZCTEOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 451.56, ALogP 2.22, HBA 8, HBD 2, PSA 125.59, QED 0.53
Compound (SMILES): COCc1nnc(-c2cccc(C[C@H](NC(=O)c3cc(C(C)(C)C)nn3C)C(=O)NCC#N)c2)o1
InChIKey: GXDULIFEODNFQZ-KRWDZBQOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 479.54, ALogP 1.89, HBA 9, HBD 2, PSA 147.96, QED 0.44
Compound (SMILES): Cc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)oc2cccc(-c3ccoc3)c12
InChIKey: FECFHXJGVVXRMZ-NDEPHWFRSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 572.64, ALogP 6.31, HBA 6, HBD 3, PSA 138.85, QED 0.19
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccccc1
InChIKey: WRZHSLYKMRBSTN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in CHO cells
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 330.37, ALogP 2.21, HBA 5, HBD 1, PSA 89.26, QED 0.79
Compound (SMILES): COc1ccc2c(c1)[C@]13CCN(CC4CC4)C[C@@]1(C2)Cc1c([nH]c2ccccc12)C3
InChIKey: WQIIDVXEPUJFRN-KAYWLYCHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 398.55, ALogP 4.87, HBA 2, HBD 1, PSA 28.26, QED 0.68
Compound (SMILES): Cn1nc(C(C)(C)C)cc1C(=O)N[C@@H](Cc1cccc(-c2nnc(CO)o2)c1)C(=O)NCC#N
InChIKey: ZZDKLZGEJYCCFB-INIZCTEOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 465.51, ALogP 1.24, HBA 9, HBD 3, PSA 158.96, QED 0.42
Compound (SMILES): Cn1nc(C(C)(C)C)cc1C(=O)N[C@@H](Cc1cccc(-c2nnc(CCN)o2)c1)C(=O)NCC#N
InChIKey: NOMZQLLANMQZNR-KRWDZBQOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 478.56, ALogP 1.25, HBA 9, HBD 3, PSA 164.75, QED 0.39
Compound (SMILES): c1ccc2c(c1)ccn2CCn1ccc2ccccc21
InChIKey: FAGBBZXDIHAXQW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/ Cyclin D1 catalytic subunit expressed in Sf9 insect cells assessed as GST-RB152 fusion protein phosphorylation-associated depletion in ATP level by luminescence assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 260.34, ALogP 4.3, HBA 2, HBD 0, PSA 9.86, QED 0.52
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: DIVIDMCKVVAOIJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in CHO cells
Measurement: Ki = 1171 nM (pChEMBL 5.929999828338623)
Descriptors: MW 432.81, ALogP 3.88, HBA 5, HBD 1, PSA 89.26, QED 0.68
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCCCCCCS(=O)(=O)O)CC1
InChIKey: HEFNPWORMVLEAG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 476.04, ALogP 3.35, HBA 6, HBD 3, PSA 121.96, QED 0.24
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)C/C=C/C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: ONFRURLSNRTCHZ-BIZYMCCQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]Diprenorphine from rat kappa opioid receptor expressed in CHO cells
Measurement: Ki = 2.46 nM (pChEMBL 8.609999656677246)
Descriptors: MW 1301.53
Compound (SMILES): CCNS(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1
InChIKey: GQLPRIVQAONOIR-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity against human histamine H3 receptor by [35S]GTPgamma binding assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 372.53, ALogP 3.68, HBA 3, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): CC(C)NS(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1
InChIKey: WLCWEBJKGPIJRI-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 386.56, ALogP 4.07, HBA 3, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): COCCNS(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1
InChIKey: ZLGFDPBROZZHML-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 402.56, ALogP 3.31, HBA 4, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(-c3ncccn3)cc2)c2ccc(OCc3ccccn3)cc12
InChIKey: HKMFVKRDAUAEAG-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzyl-indol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membrane
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 580.75, ALogP 7.66, HBA 7, HBD 1, PSA 90.13, QED 0.17
Compound (SMILES): CC(C)(Cc1c(C(=O)C2CCC2)c2cc(OCc3ccccn3)ccc2n1Cc1ccc(-c2nccs2)cc1)C(=O)O
InChIKey: WZBXZQBVKRXVAL-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzyl-indol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membrane
Measurement: IC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 579.72, ALogP 7.42, HBA 7, HBD 1, PSA 94.31, QED 0.16
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(-c3ncc(F)s3)cc2)c2ccc(OCc3ccccn3)cc12
InChIKey: NBEVWAJVRMIARR-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzyl-indol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membrane
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 603.79, ALogP 8.47, HBA 7, HBD 1, PSA 77.24, QED 0.16
Compound (SMILES): COc1nc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccccn5)ccc43)cc2)cs1
InChIKey: QHUZWPOFUKDTDC-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzyl-indol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membrane
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 615.82, ALogP 8.34, HBA 8, HBD 1, PSA 86.47, QED 0.15
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCN(C)CCc2c[nH]c3ccccc23)cc2ccccc21
InChIKey: BNYAQKKSDCNZOB-LGKQTMLJSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 539.72, ALogP 4.96, HBA 5, HBD 2, PSA 73.37, QED 0.32
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIKey: IZNDREQWHAUAMX-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 414.57, ALogP 3.4, HBA 4, HBD 0, PSA 49.85, QED 0.73
Compound (SMILES): O=C(NCCC(c1ccccc1)c1ccccc1)c1ccccn1
InChIKey: JLODJWGIRDCEPO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Displacement of rhodamine-labeled probe from rat soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 316.4, ALogP 4.03, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCCCCCN2CCCCC2)cc2ccccc21
InChIKey: JREDAYCXSVWBIJ-OUOZDZGXSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 520.76, ALogP 5.74, HBA 5, HBD 1, PSA 57.58, QED 0.38
Compound (SMILES): O=C(NCCC(c1ccc(F)cc1)c1ccc(F)cc1)c1ccnc(OCC(F)(F)F)c1
InChIKey: GAXUBAFERADYKM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 450.41, ALogP 5.25, HBA 3, HBD 1, PSA 51.22, QED 0.48
Compound (SMILES): O=C(O)c1nc(Cc2ccc(Cl)c(Cl)c2)nc(O)c1O
InChIKey: OZDSTVKQUHMIRA-UHFFFAOYSA-N
Target: Ribonuclease H1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60930
Assay: Inhibition of human RNase H assessed as substrate cleavage by fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 315.11, ALogP 2.48, HBA 5, HBD 3, PSA 103.54, QED 0.8
Compound (SMILES): COc1ccc(Cc2nc(O)c(O)c(C(=O)O)n2)cc1Br
InChIKey: LQQYBZYFFRDXNT-UHFFFAOYSA-N
Target: Ribonuclease H1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60930
Assay: Inhibition of human RNase H assessed as substrate cleavage by fluorescence assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 355.14, ALogP 1.95, HBA 6, HBD 3, PSA 112.77, QED 0.77
Compound (SMILES): CCNC(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: FXFKPMGUMYHNAD-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 348.45, ALogP 3.38, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): CNC(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: DJFRCGBULWFDHB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 334.42, ALogP 2.99, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): O=C(c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1)N1CCOCC1
InChIKey: KKHZZAJHZSMPMV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 390.48, ALogP 3.11, HBA 4, HBD 1, PSA 50.8, QED 0.86
Compound (SMILES): O=C(c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1)N1Cc2ccccc2C1
InChIKey: VWPKIYFLRDRFNX-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 422.53, ALogP 4.79, HBA 3, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): CC(C)n1c(=O)c(C(=O)NC2CCNCC2)cc2ccccc21
InChIKey: YZRZCKQQPNCBIM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 313.4, ALogP 2.06, HBA 4, HBD 2, PSA 63.13, QED 0.91
Compound (SMILES): CCN1CCc2cc(C3=CC4(CCNCC4)Oc4ccccc43)ccc2C1=O
InChIKey: SXIIMAFNJUWZKS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 374.48, ALogP 3.65, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCCNCC3)Oc3ccccc32)cc1
InChIKey: IRJSIGMOOQZCQT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 390.53, ALogP 4.51, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): CC(C)n1c(=O)n(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3)c2ccccc21
InChIKey: WRUHWXYQMLEWKR-WDNDVIMCSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 328.42, ALogP 2.22, HBA 5, HBD 2, PSA 68.06, QED 0.89
Compound (SMILES): O=C(O)[C@H]1Cc2ccccc2N1C(=O)OCc1ccccc1
InChIKey: BSOYWTITVKXHLM-OAHLLOKOSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 from Sprague-Dawley albino rat lens extract by spectrophotometrically
Measurement: IC50 = 41410 nM (pChEMBL 4.380000114440918)
Descriptors: MW 297.31, ALogP 2.84, HBA 3, HBD 1, PSA 66.84, QED 0.95
Compound (SMILES): COc1cccc2c1c(NC(=O)CSCC(=O)O)nn2C
InChIKey: IELKZWFEYZLWRF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 from Sprague-Dawley albino rat lens extract by spectrophotometrically
Measurement: IC50 = 77640 nM (pChEMBL 4.110000133514404)
Descriptors: MW 309.35, ALogP 1.34, HBA 6, HBD 2, PSA 93.45, QED 0.84
Compound (SMILES): O=C1NC(=S)N/C1=C\c1c[nH]c2ccccc12
InChIKey: TZKUYIZWDAKOCL-YHYXMXQVSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AHR in human HepG2-Lucia AhR cells stably transfected with DRE by luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 243.29, ALogP 1.51, HBA 2, HBD 3, PSA 56.92, QED 0.53
Compound (SMILES): CCN(CC)C(=O)c1cc(C2=CC3(CCNCC3)Oc3ccccc32)cs1
InChIKey: ZIDVNUPMZWXECL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 382.53, ALogP 4.18, HBA 4, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): CCN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2
InChIKey: VEIDKIPDKMIJHI-BCDXTJNWSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 367.49, ALogP 3.33, HBA 4, HBD 1, PSA 54.34, QED 0.9
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCO)cc2ccccc21
InChIKey: MIEQAWKQDMBOLO-BCDXTJNWSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 383.49, ALogP 2.3, HBA 5, HBD 2, PSA 74.57, QED 0.83
Compound (SMILES): N#Cc1cccc2c1/C(=N/O)C(=O)N2Cc1cc(F)cc2c1OCOC2
InChIKey: PTMOVIXNXJRXQN-PGMHBOJBSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by spectrophotometric coupled enzyme assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 353.31, ALogP 2.29, HBA 6, HBD 1, PSA 95.15, QED 0.66
Compound (SMILES): O=C(O[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)N(c1ccccc1)c1ccccc1
InChIKey: HCWOLAWHRUPDEU-KILMMMHPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 538.64, ALogP 5.3, HBA 6, HBD 2, PSA 82.47, QED 0.46
Compound (SMILES): Oc1ccc(C2=NN(c3ccccc3)CC2)cc1
InChIKey: FYJQHGFGZUCXNS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 238.29, ALogP 3.01, HBA 3, HBD 1, PSA 35.83, QED 0.87
Compound (SMILES): NC1CC1(F)c1ccccc1
InChIKey: UJTQURLMCYMANH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 151.18, ALogP 1.58, HBA 1, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): COc1ccc(C(Sc2ccccc2)c2cccnc2)cc1
InChIKey: YPZVNIWZTCHCDE-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of hemozoin formation after 48 hrs in chloroquine-sensitive Plasmodium falciparum NF54
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 307.42, ALogP 4.97, HBA 3, HBD 0, PSA 22.12, QED 0.62
Compound (SMILES): COc1ccc(C2=NN(C(=S)Nc3ccccc3)C(c3cccs3)C2)cc1
InChIKey: XDXREFQWXCJOGA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 393.54, ALogP 5.3, HBA 4, HBD 1, PSA 36.86, QED 0.61
Compound (SMILES): COc1ccc(C(Sc2ccc3ccccc3c2)c2cccnc2)cc1
InChIKey: JGVRYGGYUBWTQV-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of hemozoin formation after 48 hrs in chloroquine-sensitive Plasmodium falciparum NF54
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.48, ALogP 6.13, HBA 3, HBD 0, PSA 22.12, QED 0.4
Compound (SMILES): CCOC(=O)C1=C(C)NC(OC)N(CC(=O)c2ccc(Cl)cc2)C1c1ccc(Cl)cc1
InChIKey: ALBJJCQBALDOKO-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of MLCK (unknown origin) incubated for 15 mins using [gamma-32P]-ATP by scintillation counting method
Measurement: IC50 = 41300 nM (pChEMBL 4.380000114440918)
Descriptors: MW 463.36, ALogP 4.59, HBA 6, HBD 1, PSA 67.87, QED 0.48
Compound (SMILES): CCOC(=O)C1=C(C)NC(OC)N(CC(=O)c2ccc(Cl)cc2)C1c1ccc(O)cc1
InChIKey: COOZCFOSTIFBTB-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of MLCK (unknown origin) incubated for 15 mins using [gamma-32P]-ATP by scintillation counting method
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 444.92, ALogP 3.64, HBA 7, HBD 2, PSA 88.1, QED 0.5
Compound (SMILES): CCOC(=O)C1=C(C)NC(OC)N(CC(=O)c2ccc(OC)cc2)C1c1ccc(O)cc1
InChIKey: SZDRIMLSGMYDSU-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of MLCK (unknown origin) incubated for 15 mins using [gamma-32P]-ATP by scintillation counting method
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 440.5, ALogP 3, HBA 8, HBD 2, PSA 97.33, QED 0.48
Compound (SMILES): CCOC(=O)C1=C(C)NC(OC)N(CC(=O)c2ccccc2)C1c1ccc(OC)cc1
InChIKey: KSCOVCLDPIDWQW-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of MLCK (unknown origin) incubated for 15 mins using [gamma-32P]-ATP by scintillation counting method
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 424.5, ALogP 3.29, HBA 7, HBD 1, PSA 77.1, QED 0.51
Compound (SMILES): CCOC(=O)C1=C(C)NC(OC)N(CC(=O)c2ccc(OC)cc2)C1c1ccc(OC)cc1
InChIKey: WRTFCJVEHCGEBT-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of MLCK (unknown origin) incubated for 15 mins using [gamma-32P]-ATP by scintillation counting method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 454.52, ALogP 3.3, HBA 8, HBD 1, PSA 86.33, QED 0.46
Compound (SMILES): O=C1/C(=N\O)c2ccccc2N1Cc1ccccc1[N+](=O)[O-]
InChIKey: OLIZSMNQUZQLSK-PEZBUJJGSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by spectrophotometric coupled enzyme assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 297.27, ALogP 2.32, HBA 5, HBD 1, PSA 96.04, QED 0.53
Compound (SMILES): O=C1/C(=N\O)c2cc(OC(F)(F)F)ccc2N1Cc1cc(F)cc2c1OCOC2
InChIKey: NIUVQBZQZNGWJJ-HAHDFKILSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by spectrophotometric coupled enzyme assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 412.3, ALogP 3.32, HBA 6, HBD 1, PSA 80.59, QED 0.48
Compound (SMILES): CC[C@H](c1ccc(O)cc1)[C@H](CC)c1ccc(O)cn1
InChIKey: ARZNLQCBMDYYDU-CVEARBPZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at human ERalpha expressed in HEC1 cells co-transfected with 2ERE-pS2-Luc assessed as relative transcriptional potency by luciferase reporter assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 271.36, ALogP 4.18, HBA 3, HBD 2, PSA 53.35, QED 0.86
Compound (SMILES): CCC(=O)Nc1ccc2c(c1)N(Cc1cc(F)cc3c1OCOC3)C(=O)/C2=N\O
InChIKey: QOAYJINGTDUTEH-NKFKGCMQSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by spectrophotometric coupled enzyme assay
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 399.38, ALogP 2.77, HBA 6, HBD 2, PSA 100.46, QED 0.61
Compound (SMILES): O=C1/C(=N\O)c2c(-c3ccccc3)cccc2N1Cc1cc(F)cc2c1OCOC2
InChIKey: SZYREAUDQRVVLV-DAFNUICNSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by spectrophotometric coupled enzyme assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 404.4, ALogP 4.08, HBA 5, HBD 1, PSA 71.36, QED 0.53
Compound (SMILES): CC(=O)N1CCN(C)C(C)(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)C1
InChIKey: NFEPQYVYHPMREC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase strand transfer activity
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 431.47, ALogP 0.56, HBA 7, HBD 2, PSA 107.77, QED 0.73
Compound (SMILES): C[C@H](Nc1cc(NC2CCCC2)ncn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1
InChIKey: PKEICHNUKAMOST-GAJHUEQPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 499.88, ALogP 7.07, HBA 4, HBD 2, PSA 49.84, QED 0.35
Compound (SMILES): CCC(=O)ON1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(-c3ccccc3)nc(-c3ccccc3)c2)CC1
InChIKey: AVUMANAEMIGQIO-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 544.61, ALogP 3.39, HBA 7, HBD 2, PSA 129.14, QED 0.4