lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](CC(C)C)CN2CCc3cc(F)ccc32)c1
InChIKey: GSQKCXDZNXYUKT-YTMVLYRLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 537.72, ALogP 5.89, HBA 4, HBD 2, PSA 70.67, QED 0.35
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@H](CN2CCc3cc(F)ccc32)c2ccccc2)c1
InChIKey: CJWOAEZXWVCWLU-IOWSJCHKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 557.71, ALogP 6.21, HBA 4, HBD 2, PSA 70.67, QED 0.29
Compound (SMILES): Cn1c(-c2sccc2NC(=O)Nc2ccccc2Cl)nc(C(=O)O)c(O)c1=O
InChIKey: FHICVOGYCHEPEN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase involving magnesium chelation
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 420.83, ALogP 3.21, HBA 7, HBD 4, PSA 133.55, QED 0.51
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2cc(S(N)(=O)=O)ccc21
InChIKey: LXNRWPBVYRKZDQ-SJCJKPOMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine re-uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 385.32, ALogP 3.83, HBA 3, HBD 2, PSA 72.19, QED 0.84
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2cc([S+](C)[O-])ccc21
InChIKey: RBZDTFXHCQBMRR-OAUVRVJYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine re-uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 368.33, ALogP 4.92, HBA 2, HBD 1, PSA 35.09, QED 0.78
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](CCCN)CN2CCc3cc(F)ccc32)c1
InChIKey: RRABPPFYUOEJGV-XCZPVHLTSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 10760 nM (pChEMBL 4.96999979019165)
Descriptors: MW 538.71, ALogP 4.58, HBA 5, HBD 3, PSA 96.69, QED 0.35
Compound (SMILES): COc1cccc2c1Cc1ccccc1CCN(C)CC2
InChIKey: REBWRBLHMGDWNT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from D2L dopamine receptor
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 281.4, ALogP 3.32, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(C(=O)N(C)C)cc21
InChIKey: TZMGQAAZTGUQJN-LIRRHRJNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine re-uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 377.32, ALogP 4.88, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(CC(N)=O)cc21
InChIKey: AKYOXKZSLULYCY-UGSOOPFHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine re-uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 363.29, ALogP 4.21, HBA 2, HBD 2, PSA 55.12, QED 0.86
Compound (SMILES): COc1cc(=O)n(C)cc1-c1ccc([C@H](C)[C@H](N)C(=O)N2CC[C@H](F)C2)cc1.O=C(O)C(F)(F)F
InChIKey: OLQULZFDRIYZBT-GUGYBLOGSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.46, ALogP 2.06, HBA 5, HBD 1, PSA 77.56, QED 0.85
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(NS(C)(=O)=O)cc21
InChIKey: WBQILMOPSULAPL-UGSOOPFHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine re-uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 399.34, ALogP 4.55, HBA 3, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(CNS(C)(=O)=O)cc21
InChIKey: CTGMREDPJFWWBJ-LIRRHRJNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine re-uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 413.37, ALogP 4.23, HBA 3, HBD 2, PSA 58.2, QED 0.77
Compound (SMILES): Cc1cc(O)c(C)c2c1-c1ccc(O)c(C)c1OC2C
InChIKey: NXVCUJCNTBPNSZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 270.33, ALogP 4.14, HBA 3, HBD 2, PSA 49.69, QED 0.76
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(-n3cncn3)cc21
InChIKey: ZSNSOTIXFBSXLU-LIRRHRJNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine re-uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 373.29, ALogP 4.76, HBA 4, HBD 1, PSA 42.74, QED 0.72
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(O)cc21
InChIKey: PXASTWDWEDJFAW-SJCJKPOMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine re-uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 322.24, ALogP 4.89, HBA 2, HBD 2, PSA 32.26, QED 0.83
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(CO)cc21
InChIKey: WPEZYNICVOURFR-UGSOOPFHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine re-uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 336.26, ALogP 4.67, HBA 2, HBD 2, PSA 32.26, QED 0.85
Compound (SMILES): CCC1Oc2c(ccc(O)c2C)-c2c(C)cc(O)c(C)c21
InChIKey: VIDLZOFQQMUWMT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 284.36, ALogP 4.53, HBA 3, HBD 2, PSA 49.69, QED 0.81
Compound (SMILES): Cc1cc(O)cc2c1-c1ccc(O)c(C)c1OC2CC(C)C
InChIKey: XRCMQBQDKLVHIO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 298.38, ALogP 4.86, HBA 3, HBD 2, PSA 49.69, QED 0.83
Compound (SMILES): Cc1c(O)ccc2c1OC(C)(C)c1c-2ccc(O)c1C
InChIKey: XQLSNCGISMACFD-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 270.33, ALogP 4.01, HBA 3, HBD 2, PSA 49.69, QED 0.76
Compound (SMILES): CN1CCc2cc(O)ccc2Cc2ccc(O)cc2CC1
InChIKey: SBKJMNCSBLEGCS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from D2L dopamine receptor
Measurement: Ki = 58.7 nM (pChEMBL 7.230000019073486)
Descriptors: MW 283.37, ALogP 2.72, HBA 3, HBD 2, PSA 43.7, QED 0.78
Compound (SMILES): COc1ccc2c(c1)CCN(C)CCc1cc(OC)ccc1C2
InChIKey: WZWHLVAXFSORKE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from D2L dopamine receptor
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 311.43, ALogP 3.33, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)NCCO)cc21
InChIKey: FHRNDZQBSORXCR-LIRRHRJNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine re-uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 429.37, ALogP 3.45, HBA 4, HBD 3, PSA 78.43, QED 0.66
Compound (SMILES): C=CCC1(C)Oc2c(ccc(O)c2C)-c2c(C)cc(O)c(C)c21
InChIKey: PKGBEWOYERPSOO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 310.39, ALogP 4.87, HBA 3, HBD 2, PSA 49.69, QED 0.78
Compound (SMILES): O=C(NCc1ccccc1)[C@@H]1CCC[C@H]1C(O)CCc1ccc(OC(F)(F)F)cc1
InChIKey: LITSAXUKHSGXCN-OSBQEZSISA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of peripheral nerve sodium channel NaV1.7
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 421.46, ALogP 4.61, HBA 3, HBD 2, PSA 58.56, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CC[C@H](N(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1
InChIKey: ZGBAJMQHJDFTQJ-DEOSSOPVSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of human Lyn kinase expressed in Sf9 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 576.63, ALogP 5.39, HBA 8, HBD 2, PSA 99.17, QED 0.29
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](Cc2ccccc2)CN2CCc3cc(F)ccc32)c1
InChIKey: UCNKBMGBJHZFDZ-CDZUIXILSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 571.74, ALogP 6.08, HBA 4, HBD 2, PSA 70.67, QED 0.28
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](COCc2ccccc2)CN2CCc3cc(F)ccc32)c1
InChIKey: QSHYUGKPOKSYRN-VTIYRKAUSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 601.76, ALogP 6.06, HBA 5, HBD 2, PSA 79.9, QED 0.24
Compound (SMILES): Cc1cc(C)c2c(c1)c(=O)oc1cc(O)ccc12
InChIKey: LTZNXKCOWADUFT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 240.26, ALogP 3.27, HBA 3, HBD 1, PSA 50.44, QED 0.48
Compound (SMILES): CCc1c(O)ccc2c1oc(=O)c1cc(Br)ccc12
InChIKey: IEWXZPGFIVZUJZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 319.15, ALogP 3.98, HBA 3, HBD 1, PSA 50.44, QED 0.55
Compound (SMILES): CCCC1Oc2c(ccc(O)c2C)-c2c(C)cc(O)cc21
InChIKey: BJWMFAXDZSURKC-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 284.36, ALogP 4.62, HBA 3, HBD 2, PSA 49.69, QED 0.85
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)Nc1ccsc1-c1nc(O)c(O)c(C(=O)O)n1
InChIKey: YIEUMZYLFQYCPH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 410.41, ALogP 2.98, HBA 7, HBD 5, PSA 148.43, QED 0.34
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](CCN2CCOCC2)CN2CCc3cc(F)ccc32)c1
InChIKey: BFHDYXSSAAUGPU-SMCANUKXSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 594.77, ALogP 4.56, HBA 6, HBD 2, PSA 83.14, QED 0.35
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](Cc2ccc(O)cc2)CN2CCc3cc(F)ccc32)c1
InChIKey: USLLKDIHFIKFPW-NYDCQLBNSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 587.74, ALogP 5.79, HBA 5, HBD 3, PSA 90.9, QED 0.25
Compound (SMILES): CCc1c(O)ccc2c1c(=O)oc1c(F)c(O)ccc12
InChIKey: OMOWXSXKIRGRMX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 274.25, ALogP 3.06, HBA 4, HBD 2, PSA 70.67, QED 0.53
Compound (SMILES): O=C(NCc1csc2ccccc12)Nc1ccsc1-c1nc(O)c(O)c(C(=O)O)n1
InChIKey: OPAZLNFXAREFMG-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 442.48, ALogP 3.85, HBA 8, HBD 5, PSA 144.67, QED 0.32
Compound (SMILES): Cc1c(O)ccc2c1c(=O)oc1c(Br)c(O)ccc12
InChIKey: CLQCURFLKGOFJG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 321.13, ALogP 3.43, HBA 4, HBD 2, PSA 70.67, QED 0.49
Compound (SMILES): CCc1cc(O)cc2c(=O)oc3c(C)c(O)ccc3c12
InChIKey: MCYAWLNSWNLXPT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 270.28, ALogP 3.23, HBA 4, HBD 2, PSA 70.67, QED 0.53
Compound (SMILES): Cc1c(O)ccc2c1oc(=O)c1cc(O)cc(C)c12
InChIKey: BXHZMLFETSBSLW-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 256.26, ALogP 2.97, HBA 4, HBD 2, PSA 70.67, QED 0.48
Compound (SMILES): C=Cc1ccc2c(c1)c(=O)oc1c(C)c(O)ccc12
InChIKey: ARPCLDLOZVEXFP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 252.27, ALogP 3.6, HBA 3, HBD 1, PSA 50.44, QED 0.53
Compound (SMILES): Cc1c(O)ccc2c1COc1c-2ccc(O)c1C
InChIKey: UCANDFJLKWPIBP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 242.27, ALogP 3.27, HBA 3, HBD 2, PSA 49.69, QED 0.75
Compound (SMILES): COc1cccc2c1OC(CNCCc1c[nH]c3ccc(F)cc13)CN2
InChIKey: BTAAVEHAAOAINP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells
Measurement: Ki = 9.31 nM (pChEMBL 8.029999732971191)
Descriptors: MW 355.41, ALogP 3.32, HBA 4, HBD 3, PSA 58.31, QED 0.59
Compound (SMILES): COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1
InChIKey: XKLMZUWKNUAPSZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells using voltage step to -50 mV for 300 ms from -80 mV holding potential by automated patch clamp assay
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 427.55, ALogP 2.31, HBA 6, HBD 2, PSA 74.27, QED 0.64
Compound (SMILES): COc1ccc(CN2CCNCC2)c(OC)c1OC
InChIKey: UHWVSEOVJBQKBE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 266.34, ALogP 1.12, HBA 5, HBD 1, PSA 42.96, QED 0.86
Compound (SMILES): C[C@@H](c1ccc(-c2cn(C)c(=O)c(Cl)c2F)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: OQSVXQQURQDGDX-PPCZXSIDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.86, ALogP 2.85, HBA 4, HBD 1, PSA 68.33, QED 0.84
Compound (SMILES): CC(C)(CCCN1CCCC(c2ccccc2)C1)S(=O)(=O)c1ccccc1
InChIKey: OSLJYKCMMISVMB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]5-HT from the cloned human 5-HT1A receptor expressed in HeLa cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 385.57, ALogP 4.9, HBA 3, HBD 0, PSA 37.38, QED 0.68
Compound (SMILES): COc1ccc2c(c1)OC(CNCCc1c[nH]c3ccc(F)cc13)CN2
InChIKey: NPMDTHGHENPBAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 355.41, ALogP 3.32, HBA 4, HBD 3, PSA 58.31, QED 0.59
Compound (SMILES): CCOC(=O)Nc1c(-c2ccc([C@H](C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)cn(C)c(=O)c1F.O=C(O)C(F)(F)F
InChIKey: JGINONXIKOCIJJ-WAMOPIEASA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.5, ALogP 2.76, HBA 6, HBD 2, PSA 106.66, QED 0.69
Compound (SMILES): CCN1CC(CN2CC=C(c3c[nH]c4ccc(F)cc34)CC2)Oc2c(OC)cccc21
InChIKey: RHLFEBLPGQLRJW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells
Measurement: Ki = 136.45 nM (pChEMBL 6.869999885559082)
Descriptors: MW 421.52, ALogP 4.69, HBA 4, HBD 1, PSA 40.73, QED 0.65
Compound (SMILES): COc1cc(C2CC(=O)NC(SCC(=O)Nc3ccc(Br)cc3)=C2C#N)ccc1O
InChIKey: XJZKXFTUJWSPOB-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG-tagged human recombinant autotaxin using synthetic substrate FS-3 measured every 2 mins by FRET assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 488.36, ALogP 3.87, HBA 6, HBD 3, PSA 111.45, QED 0.57
Compound (SMILES): C=CCSCC1=CC(C)(C)Nc2ccc(-c3ccccc3[N+](=O)[O-])cc21
InChIKey: CFFQJQJEMBVBKL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human PR
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 366.49, ALogP 5.77, HBA 4, HBD 1, PSA 55.17, QED 0.31
Compound (SMILES): C=CCSCC1=CC(C)(C)Nc2ccc(-c3ccccc3-c3ccccc3)cc21
InChIKey: BFYFKLDXAJMZEQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human PR
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 397.59, ALogP 7.53, HBA 2, HBD 1, PSA 12.03, QED 0.34
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](CSCc2ccccc2)CN2CCc3cc(F)ccc32)c1
InChIKey: QLPQFLANXBMTTJ-VTIYRKAUSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 617.83, ALogP 6.77, HBA 5, HBD 2, PSA 70.67, QED 0.21
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](CC(=O)OCc2ccccc2)CN2CCc3cc(F)ccc32)c1
InChIKey: GPMLCNUTCIRRIV-WEZIJMHWSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki > 37250 nM (pChEMBL 4.428999900817871)
Descriptors: MW 629.77, ALogP 5.97, HBA 6, HBD 2, PSA 96.97, QED 0.21
Compound (SMILES): CO[C@H]1CC[C@@H](C(=O)Nc2cc(-c3ccnc(Nc4ccc(F)cc4)c3)ccn2)CC1
InChIKey: ACGBFWCBVIXTPZ-NBEIKUQISA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 420.49, ALogP 5.17, HBA 5, HBD 2, PSA 76.14, QED 0.58
Compound (SMILES): CO[C@H]1CC[C@H](C(=O)Nc2cc(-c3ccnc(Nc4ccc(F)cc4)c3)ccn2)CC1
InChIKey: ACGBFWCBVIXTPZ-OQIWPSSASA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 420.49, ALogP 5.17, HBA 5, HBD 2, PSA 76.14, QED 0.58
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2cc(S(C)(=O)=O)ccc21
InChIKey: RISBSIZJBWBMEB-UGSOOPFHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine re-uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 384.33, ALogP 4.58, HBA 3, HBD 1, PSA 46.17, QED 0.84
Compound (SMILES): O=S(=O)(c1ccccc1)C1(CCCN2CCc3ccccc3C2)CCC1
InChIKey: DHXAAEUVXXASMB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]5-HT from the cloned human 5-HT1A receptor expressed in HeLa cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 369.53, ALogP 4.22, HBA 3, HBD 0, PSA 37.38, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2cc(OCC3CCCCC3)nc3ncnn23)cc1
InChIKey: NMAZGYDYIYLSLJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta using 10 uM ATP
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 402.48, ALogP 2.47, HBA 8, HBD 2, PSA 124.5, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2cc(OC3CCCCC3)nc3ncnn23)cc1
InChIKey: RPJIMTALCNCQLV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 using 100 uM ATP
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 388.45, ALogP 2.23, HBA 8, HBD 2, PSA 124.5, QED 0.69
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](CC(=O)O)CN2CCc3cc(F)ccc32)c1
InChIKey: FDENHLZVJJPOHM-AHWVRZQESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 539.65, ALogP 4.32, HBA 5, HBD 3, PSA 107.97, QED 0.37
Compound (SMILES): CC(C)(CCCN1CCCC(C(F)(F)F)C1)S(=O)(=O)c1ccccc1
InChIKey: DPCAHAOUMBAXKR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]5-HT from the cloned human 5-HT1A receptor expressed in HeLa cells
Measurement: Ki > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 377.47, ALogP 4.29, HBA 3, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): Cc1c(O)cc(C)c2c1oc(=O)c1c(C)c(O)ccc12
InChIKey: YMCNZULRQVDFCL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 270.28, ALogP 3.28, HBA 4, HBD 2, PSA 70.67, QED 0.49
Compound (SMILES): Cc1c(O)ccc2c1oc(=O)c1c(C)c(O)cc(C)c12
InChIKey: XWSXOSVPGQCPDX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 270.28, ALogP 3.28, HBA 4, HBD 2, PSA 70.67, QED 0.49
Compound (SMILES): O=c1oc2c(Cl)c(O)ccc2c2cc(F)c(O)c(Cl)c12
InChIKey: IXYSLEXWSXUKCP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 315.08, ALogP 3.8, HBA 4, HBD 2, PSA 70.67, QED 0.49
Compound (SMILES): CN(C/C=C\CN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YWJCZGDVJQLZET-GGHFOJMISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human cytochrome P450 2D6
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 349.4, ALogP -1.53, HBA 10, HBD 4, PSA 148.57, QED 0.46
Compound (SMILES): CCN(CC)CCCn1cnc2ccc(-c3c(-c4cccc(C)n4)nn4c3CCC4)cc21
InChIKey: FNYQWZISNWTOFA-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of recombinant human TGFbeta R2 expressed in Sf9 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 428.58, ALogP 4.95, HBA 6, HBD 0, PSA 51.77, QED 0.4
Compound (SMILES): C=CCSCC1=CC(C)(C)Nc2ccc(-c3cccc(OC)c3)cc21
InChIKey: QEYIPZOJYLGUHY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human PR
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 351.52, ALogP 5.87, HBA 3, HBD 1, PSA 21.26, QED 0.52
Compound (SMILES): C=CCSCC1=CC(C)(C)Nc2ccc(-c3cccc(OCC)c3)cc21
InChIKey: UJDIDBYHSBLFCR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human PR
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 365.54, ALogP 6.26, HBA 3, HBD 1, PSA 21.26, QED 0.46
Compound (SMILES): Cc1c(O)c(Cl)cc2c1c(=O)oc1c(Cl)c(O)ccc12
InChIKey: GAJUDVNDWDCGQN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 311.12, ALogP 3.97, HBA 4, HBD 2, PSA 70.67, QED 0.49
Compound (SMILES): Cc1c(O)c(Cl)c(C)c2c1c(=O)oc1c(Cl)c(O)ccc12
InChIKey: OZHCNLHMTXQNEO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 325.15, ALogP 4.28, HBA 4, HBD 2, PSA 70.67, QED 0.48
Compound (SMILES): COc1ccccc1Nc1nc(-c2sc(N)nc2C)cs1
InChIKey: ZOHGISAEWAPCMH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 318.43, ALogP 3.91, HBA 7, HBD 2, PSA 73.06, QED 0.76
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4ncn(CCCN5CCOCC5)c4c2)CCC3)n1
InChIKey: ZYJUTFWTMBHZBZ-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of recombinant human TGFbeta R2 expressed in Sf9 cells
Measurement: IC50 = 19750 nM (pChEMBL 4.699999809265137)
Descriptors: MW 442.57, ALogP 3.94, HBA 7, HBD 0, PSA 61, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2cc(NC3CCCCC3)nc3ncnn23)cc1
InChIKey: VPOGRVWIIVMWRI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta using 10 uM ATP
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 387.47, ALogP 2.26, HBA 8, HBD 3, PSA 127.3, QED 0.61
Compound (SMILES): O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3cccc(C4CCCCN4)c3)cc1n2C1CC1
InChIKey: PKSRQRFDRMZEJO-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibitory activity against wild type Staphylococcus aureus topoisomerase 4
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 435.52, ALogP 4.86, HBA 5, HBD 2, PSA 66.89, QED 0.48
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)CF
InChIKey: SUUHZYLYARUNIA-YEWWUXTCSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant CPP32 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 453.47, ALogP 0.94, HBA 6, HBD 4, PSA 150.9, QED 0.37
Compound (SMILES): CCOC(=O)[C@@H]1CCCN(CCCC(C)(C)S(=O)(=O)c2ccccc2)C1
InChIKey: VLPUPQGQROBWIQ-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]5-HT from the cloned human 5-HT1A receptor expressed in HeLa cells
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 381.54, ALogP 3.29, HBA 5, HBD 0, PSA 63.68, QED 0.65
Compound (SMILES): O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3ccc(C4CCCCN4)cc3)cc1n2C1CC1
InChIKey: VOYUBWQGNLEVQI-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibitory activity against wild type Staphylococcus aureus topoisomerase 4
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 435.52, ALogP 4.86, HBA 5, HBD 2, PSA 66.89, QED 0.48
Compound (SMILES): C/C=C/c1cccc2c(=O)oc3c(C)c(O)ccc3c12
InChIKey: VIOPLQWKXTXZNC-HWKANZROSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 266.3, ALogP 3.99, HBA 3, HBD 1, PSA 50.44, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: YZLKFFPFWYDBEB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of human Lyn kinase expressed in Sf9 cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 511.61, ALogP 4.73, HBA 7, HBD 2, PSA 86.28, QED 0.37
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)[C@H](N)C(=O)N1CCC(F)(F)C1.O=C(O)C(F)(F)F
InChIKey: JHIFTPQOVZRODM-ZYJMRSDMSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.42, ALogP 2.35, HBA 4, HBD 1, PSA 68.33, QED 0.89
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccsc1-c1nc(O)c(O)c(C(=O)O)n1
InChIKey: IXNMVGNDMQPGCH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 372.36, ALogP 2.96, HBA 7, HBD 5, PSA 144.67, QED 0.47
Compound (SMILES): C=CCSCC1=CC(C)(C)Nc2ccc(-c3ccccc3OCC)cc21
InChIKey: QUQXULREKFFAKM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human PR
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 365.54, ALogP 6.26, HBA 3, HBD 1, PSA 21.26, QED 0.46
Compound (SMILES): C=CCSCC1=CC(C)(C)Nc2ccc(-c3ccccc3C(F)(F)F)cc21
InChIKey: DBWKXKVQSCQIFX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human PR
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 389.49, ALogP 6.88, HBA 2, HBD 1, PSA 12.03, QED 0.44
Compound (SMILES): COc1ccc2c(c1)CCN(C)CCc1ccccc1C2
InChIKey: ATCJEKKXEJVYOB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from D1 dopamine receptor
Measurement: Ki = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 281.4, ALogP 3.32, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CN1CCc2ccccc2Cc2ccc(O)c(Cl)c2CC1
InChIKey: KRGBBAYNHOEQOO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from D2L dopamine receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 301.82, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): O=C(Nc1cc(-c2ccnc(Nc3ccccc3)c2)ccn1)c1cccnc1
InChIKey: QAJYGCFIHFNUML-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 367.41, ALogP 4.53, HBA 5, HBD 2, PSA 79.8, QED 0.54
Compound (SMILES): Nc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: DBZQFUNLCALWDY-PNHWDRBUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to adenosine A1 receptor in rat brain membranes by measuring displacement of specific [3H]PIA as radioligand.
Measurement: Ki = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 266.26, ALogP -1.37, HBA 8, HBD 4, PSA 126.65, QED 0.53
Compound (SMILES): O=c1[nH]sc2c1c(=O)c1cc(F)c(N3CCNCC3)cc1n2C1CC1
InChIKey: BEZDZMQEVWAVTH-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibitory activity against wild type Staphylococcus aureus topoisomerase 4
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 360.41, ALogP 1.79, HBA 6, HBD 2, PSA 70.13, QED 0.73
Compound (SMILES): CC(=O)N1CCCC(C(=O)Nc2cc(-c3ccnc(Nc4ccccc4)c3)ccn2)C1
InChIKey: QSYYXXNSCFXCDV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 415.5, ALogP 4.08, HBA 5, HBD 2, PSA 87.22, QED 0.66
Compound (SMILES): O=C(Nc1cc(-c2ccnc(Nc3ccccc3)c2)ccn1)c1ccco1
InChIKey: RMQLRJIXYUSAHW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 356.39, ALogP 4.73, HBA 5, HBD 2, PSA 80.05, QED 0.54
Compound (SMILES): CC(C)(CCCN1CC[C@@H]2CCCC[C@H]2C1)S(=O)(=O)c1ccccc1
InChIKey: ZKMMUOFYONDNCU-OALUTQOASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]5-HT from the cloned human 5-HT1A receptor expressed in HeLa cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 363.57, ALogP 4.53, HBA 3, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: XEKJJHXPOFNLDM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 340.43, ALogP 1.74, HBA 6, HBD 2, PSA 115.04, QED 0.83
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccncc4)c3)cnc2n1
InChIKey: BKIXSCDBYYIHQI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 348.38, ALogP 3.82, HBA 5, HBD 1, PSA 63.31, QED 0.61
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccc(F)cn4)c3)cnc2n1
InChIKey: IHDXFSAXAJRBOG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 1.94 nM (pChEMBL 8.710000038146973)
Descriptors: MW 366.37, ALogP 3.96, HBA 5, HBD 1, PSA 63.31, QED 0.6
Compound (SMILES): C=CCSCC1=CC(C)(C)Nc2ccc(-c3ccc(OC)cc3)cc21
InChIKey: NFGZVQXLZCFNDA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human PR
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 351.52, ALogP 5.87, HBA 3, HBD 1, PSA 21.26, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccccc2S(N)(=O)=O)cc1
InChIKey: KYRLTUNGHJLEJE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 368.48, ALogP 2.43, HBA 4, HBD 2, PSA 106.33, QED 0.86
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4ncn(CCCN5CCCC5)c4c2)CCC3)n1
InChIKey: BUPOPEPJCVXMNX-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of recombinant human TGFbeta R2 expressed in Sf9 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 426.57, ALogP 4.7, HBA 6, HBD 0, PSA 51.77, QED 0.45
Compound (SMILES): C=CCSCC1=CC(C)(C)Nc2ccc(-c3cccc(OC)c3OC)cc21
InChIKey: SAGBOZXSVVDBPC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human PR
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 381.54, ALogP 5.88, HBA 4, HBD 1, PSA 30.49, QED 0.48
Compound (SMILES): Cn1cnc(NCc2ccc3ccccc3n2)c1-c1nnc(Nc2ccc(Cl)cc2)o1
InChIKey: VFDRTXUIXBLCBJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by enzymatic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.89, ALogP 5.03, HBA 8, HBD 2, PSA 93.69, QED 0.39
Compound (SMILES): c1ccc(CN2CC(CNCCCc3c[nH]c4ccccc34)Oc3ccccc32)cc1
InChIKey: WQZDAFQSPAHESA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells
Measurement: Ki = 76.14 nM (pChEMBL 7.119999885559082)
Descriptors: MW 411.55, ALogP 5.16, HBA 3, HBD 2, PSA 40.29, QED 0.39
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4ncn(CCCN5CCCCC5)c4c2)CCC3)n1
InChIKey: YYAOGZMGXIQAJJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of recombinant human TGFbeta R2 expressed in Sf9 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 440.6, ALogP 5.09, HBA 6, HBD 0, PSA 51.77, QED 0.42
Compound (SMILES): CN(C)CCCn1cnc2ccc(-c3c(-c4ccccn4)nn4c3CCC4)cc21
InChIKey: ACNITJMLOMTVSK-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of recombinant human TGFbeta R2 expressed in Sf9 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 386.5, ALogP 3.86, HBA 6, HBD 0, PSA 51.77, QED 0.5
Compound (SMILES): Cn1cnc(NCc2cccc3ncccc23)c1-c1nnc(Nc2ccc(Cl)cc2)o1
InChIKey: FKYWSZYVHGDUPF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by enzymatic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.89, ALogP 5.03, HBA 8, HBD 2, PSA 93.69, QED 0.39
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc4ccccc4n3)[C@H]12
InChIKey: VPMOTCNUJNNUFN-ZYUVNURJSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Binding affinity to PAR1 in human platelet membrane
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 361.49, ALogP 5.25, HBA 3, HBD 0, PSA 39.19, QED 0.69
Compound (SMILES): CN1CC(CNCCc2c[nH]c3ccc(F)cc23)Oc2cc(Cl)ccc21
InChIKey: RHAILIIWDRRHNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells
Measurement: Ki = 75.18 nM (pChEMBL 7.119999885559082)
Descriptors: MW 373.86, ALogP 3.99, HBA 3, HBD 2, PSA 40.29, QED 0.66
Compound (SMILES): CCOC(=O)Cn1cc(-c2ccc([C@H](C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)ccc1=O.O=C(O)C(F)(F)F
InChIKey: JKPSHUKYPYVFIR-ABNYFBKISA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.49, ALogP 2.08, HBA 6, HBD 1, PSA 94.63, QED 0.68
Compound (SMILES): C[C@@H](c1ccc(-c2cc(Br)c(=O)n(C)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: PEKNYOVSJWJUCU-IMAQHAHESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.33, ALogP 2.82, HBA 4, HBD 1, PSA 68.33, QED 0.8
Compound (SMILES): CCOC(=O)C(F)(F)n1cc(-c2ccc([C@H](C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)ccc1=O.O=C(O)C(F)(F)F
InChIKey: KYVWBFOLLUTTJG-HRFCLUMMSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.47, ALogP 2.63, HBA 6, HBD 1, PSA 94.63, QED 0.63
Compound (SMILES): C[C@@H](c1ccc(-c2cn(C)c(=O)cc2F)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: QPCCNQWPTGCHGO-BXIOXCQXSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.42, ALogP 2.19, HBA 4, HBD 1, PSA 68.33, QED 0.89
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2cc(C(N)=O)ccc21
InChIKey: CKPPJIQWWSHKBB-SJCJKPOMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine re-uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 349.26, ALogP 4.28, HBA 2, HBD 2, PSA 55.12, QED 0.87
Compound (SMILES): CNC(=O)c1ccc2c(c1)[C@H](c1ccc(Cl)c(Cl)c1)CC[C@@H]2NC
InChIKey: MFRFEHWQLFFQLQ-UGSOOPFHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine re-uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 363.29, ALogP 4.54, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2cc(C(=O)N(C)C)ccc21
InChIKey: GWNPJZXWVMSYBY-LIRRHRJNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine re-uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 377.32, ALogP 4.88, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(-c3ccc(F)cc3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: JNYTZYMYWLIIEV-KCYRRHQLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 437.49, ALogP 3.64, HBA 4, HBD 1, PSA 68.33, QED 0.66
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2cc(C(=O)O)ccc21
InChIKey: PRPQDTYJTKSLKO-SJCJKPOMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine re-uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 350.25, ALogP 4.88, HBA 2, HBD 2, PSA 49.33, QED 0.83
Compound (SMILES): CC1(C)Oc2cc3oc(-c4cc(O)cc(O)c4)cc3cc2CC1O
InChIKey: QFUCSEIKNTUPPA-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  65790 nM (pChEMBL 4.182000160217285)
Descriptors: MW 326.35, ALogP 3.59, HBA 5, HBD 3, PSA 83.06, QED 0.64
Compound (SMILES): Cn1cnc(NCc2ccncc2)c1-c1nnc(Nc2ccc(C(C)(C)C)cc2)o1
InChIKey: DXPJRFUAXOWMTL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by enzymatic assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 403.49, ALogP 4.52, HBA 8, HBD 2, PSA 93.69, QED 0.49
Compound (SMILES): CC(C)c1ccc(Nc2nnc(-c3c(NCc4ccncc4)ncn3C)o2)cc1
InChIKey: VUVNNHBIORGOAG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by enzymatic assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 389.46, ALogP 4.34, HBA 8, HBD 2, PSA 93.69, QED 0.49
Compound (SMILES): Cn1cnc(NCc2ccncc2)c1-c1nnc(Nc2ccc(OC(F)(F)Cl)cc2)o1
InChIKey: OXKXXXGUZPQGGS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by enzymatic assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 447.83, ALogP 4.39, HBA 9, HBD 2, PSA 102.92, QED 0.38
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2cccc(C(N)=O)c21
InChIKey: MQFDETILCHDOAZ-ZBEGNZNMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine re-uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 349.26, ALogP 4.28, HBA 2, HBD 2, PSA 55.12, QED 0.87
Compound (SMILES): CNC(=O)c1cccc2c1[C@@H](NC)CC[C@H]2c1ccc(Cl)c(Cl)c1
InChIKey: TUDVVMCZTNBXMS-SJCJKPOMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine re-uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 363.29, ALogP 4.54, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ncccc4F)c3)cnc2n1
InChIKey: ILFZZMYJRPZIPF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 366.37, ALogP 3.96, HBA 5, HBD 1, PSA 63.31, QED 0.6
Compound (SMILES): COc1ccc2nc(/C=C/[C@H]3[C@@H]4CCCC[C@H]4C[C@H]4C(=O)O[C@H](C)[C@@H]34)ccc2c1
InChIKey: RVLNPSPWESYAGX-PWWPZNDESA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Binding affinity to PAR1 in human platelet membrane
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 391.51, ALogP 5.26, HBA 4, HBD 0, PSA 48.42, QED 0.67
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc([S+](C)[O-])cc21
InChIKey: KUDFJDYXEMEWNB-OAUVRVJYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine re-uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 368.33, ALogP 4.92, HBA 2, HBD 1, PSA 35.09, QED 0.78
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(S(C)(=O)=O)cc21
InChIKey: JSMCJJAIEPJIIJ-UGSOOPFHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine re-uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 384.33, ALogP 4.58, HBA 3, HBD 1, PSA 46.17, QED 0.84
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1
InChIKey: LTYFMNXMFYEYSN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 368.48, ALogP 2.43, HBA 4, HBD 2, PSA 106.33, QED 0.86
Compound (SMILES): Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: WAXQNWCZJDTGBU-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at NK1 receptor (unknown origin)
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 578.6, ALogP 6.79, HBA 4, HBD 0, PSA 39.68, QED 0.31
Compound (SMILES): Cn1cnc(NCc2ccncc2)c1-c1nnc(Nc2ccc(Cl)c(C(F)(F)F)c2)o1
InChIKey: JVPRKVYXSKAMGM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by enzymatic assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 449.82, ALogP 4.89, HBA 8, HBD 2, PSA 93.69, QED 0.43
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: YYGQCFRBGJXGDB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 368.48, ALogP 2.43, HBA 4, HBD 2, PSA 106.33, QED 0.86