lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C2=C(C(=O)O)CCN(C(=O)OCC(C)C)C2)cc1
InChIKey: HBSFVYPKDLELGG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity at human PPARalpha by fluorescence polarization
Measurement: IC50 > 27300 nM (pChEMBL 4.564000129699707)
Descriptors: MW 504.58, ALogP 5.61, HBA 6, HBD 1, PSA 102.1, QED 0.4
Compound (SMILES): CCc1ccccc1-n1nc(C)cc1Oc1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: XWICMDWOWXTZPX-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Inhibition of human P2Y1 assessed as inhibition constant
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 496.49, ALogP 7.08, HBA 5, HBD 2, PSA 77.41, QED 0.29
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: BZRLJZQIANYGDR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 376.5, ALogP 3.63, HBA 3, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: GGTXCUVLRKFBHT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 405.83, ALogP 3.26, HBA 4, HBD 0, PSA 53.51, QED 0.79
Compound (SMILES): CSCC1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F
InChIKey: XNHYVMCHXKZYHD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor in CV1 cells by transcriptional activation assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 412.36, ALogP 4.04, HBA 4, HBD 1, PSA 45.33, QED 0.77
Compound (SMILES): N#CCC1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F
InChIKey: MYVMWZVGIURZKT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human Androgen receptor in human MDA-MB-453 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 391.27, ALogP 3.59, HBA 4, HBD 1, PSA 69.12, QED 0.79
Compound (SMILES): CC(C)CO/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1
InChIKey: FZRBAMDZJYDNRB-VPUKRXIYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 433.49, ALogP 4.35, HBA 8, HBD 2, PSA 103.24, QED 0.32
Compound (SMILES): CC(C)O/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1
InChIKey: VBFBOJPZZPXTID-IPBVOBEMSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 419.46, ALogP 4.1, HBA 8, HBD 2, PSA 103.24, QED 0.35
Compound (SMILES): CCO/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1
InChIKey: APHSPKWGAGCFBE-LUOAPIJWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 405.44, ALogP 3.71, HBA 8, HBD 2, PSA 103.24, QED 0.36
Compound (SMILES): CNc1nc(I)nc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@]2(COP(=O)(O)O)C[C@H]12
InChIKey: NMVWLEUONAKGCD-SMWKGLLFSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonistic activity against P2Y purinoceptor 1
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 561.17, ALogP 1.01, HBA 9, HBD 5, PSA 189.15, QED 0.18
Compound (SMILES): Nc1ncnc(Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)c1/C=N/O
InChIKey: JFOADMWQXWRMGB-YCPBAFNGSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 377.38, ALogP 3.15, HBA 8, HBD 3, PSA 114.24, QED 0.28
Compound (SMILES): CO/N=C/c1c(N)ncnc1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1
InChIKey: GGPWWEAGMSDXFA-YCPBAFNGSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 401.83, ALogP 4.15, HBA 7, HBD 2, PSA 94.65, QED 0.46
Compound (SMILES): F[C@H]1C[C@](c2ccc(Cl)cc2)(c2nnc(C3CC3)n2C2CC2)C1
InChIKey: OGYZYOKAXYFLIU-PPUGGXLSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11-beta-HSD1 by SPA assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 331.82, ALogP 4.56, HBA 3, HBD 0, PSA 30.71, QED 0.82
Compound (SMILES): F[C@H]1C[C@@](c2ccc(Cl)cc2)(c2nnc(C3CC3)n2C2CC2)C1
InChIKey: OGYZYOKAXYFLIU-UJKQEGAGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11-beta-HSD1 by SPA assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 331.82, ALogP 4.56, HBA 3, HBD 0, PSA 30.71, QED 0.82
Compound (SMILES): FC1(F)CC(c2ccc(Cl)cc2)(c2nnc(C3CC3)n2C2CC2)C1
InChIKey: CNSHOXCOEFBECD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11-beta-HSD1 by SPA assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 349.81, ALogP 4.86, HBA 3, HBD 0, PSA 30.71, QED 0.79
Compound (SMILES): Clc1ccc(C2(c3nnc4n3CCCCCC4)CC2)c(Cl)c1
InChIKey: RQEHKNLHGDPXDS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11-beta-HSD1 by SPA assay
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 336.27, ALogP 4.78, HBA 3, HBD 0, PSA 30.71, QED 0.79
Compound (SMILES): O=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCCC(c2ccccc2)C1CN1CCOCC1
InChIKey: VWGHPHKDTXAJJF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 486.04, ALogP 3.82, HBA 6, HBD 0, PSA 54.78, QED 0.55
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C\c2ccc(-c3nc4ccccc4s3)o2)SC1=S
InChIKey: LDIHFJPZWBYWJD-NTEUORMPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 416.51, ALogP 4.23, HBA 7, HBD 1, PSA 83.64, QED 0.49
Compound (SMILES): O=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCCC(c2ccccc2)C1CN1CCCC1
InChIKey: XGRAVLAUZKWSQZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 470.04, ALogP 4.59, HBA 5, HBD 0, PSA 45.55, QED 0.55
Compound (SMILES): O=C(O)CCCN1C(=O)/C(=C\c2ccc(-c3nc4ccccc4s3)o2)SC1=S
InChIKey: WVXZZGALNSGPLY-XNTDXEJSSA-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 430.53, ALogP 4.62, HBA 7, HBD 1, PSA 83.64, QED 0.45
Compound (SMILES): CCOC(=O)[C@@H]1CSC(c2ccccc2)N1C(=O)c1cn(CCCNC(=O)C(F)(F)F)nn1
InChIKey: DLBKGPAHWJRNIM-MYJWUSKBSA-N
Target: Probable flavin-dependent thymidylate synthase (SINGLE PROTEIN), Paramecium bursaria Chlorella virus 1
UniProt: O41156
Assay: Inhibition of PBCV1 Thymidylate synthase X
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 485.49, ALogP 2.17, HBA 8, HBD 1, PSA 106.42, QED 0.45
Compound (SMILES): CC1(C)CC(NC(=S)Nc2ccc(S(N)(=O)=O)cc2)CC(C)(C)N1[O]
InChIKey: RHGVFORECQZWTB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by CO2 hydration stopped-flow assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 385.54, ALogP 1.99, HBA 4, HBD 3, PSA 107.36, QED 0.69
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: UAPQPPLNSATRSL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 389.37, ALogP 2.75, HBA 4, HBD 0, PSA 53.51, QED 0.76
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIKey: GEKYBGFQTHVFCU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 556 nM (pChEMBL 6.25)
Descriptors: MW 413.47, ALogP 3.73, HBA 4, HBD 0, PSA 53.51, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIKey: FLXPQNBNWSTLJR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 427.49, ALogP 3.91, HBA 4, HBD 0, PSA 53.51, QED 0.75
Compound (SMILES): COC[C@H]1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F
InChIKey: AQSBEEWBLQXYER-QMMMGPOBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor in CV1 cells by transcriptional activation assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 396.29, ALogP 3.32, HBA 4, HBD 1, PSA 54.56, QED 0.81
Compound (SMILES): CO/N=C/c1c(N)ncnc1Nc1ccc2c(c1)CCN2Cc1cccc(F)c1
InChIKey: IHENPELYHGNHBT-KBKYJPHKSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 392.44, ALogP 3.48, HBA 7, HBD 2, PSA 88.66, QED 0.49
Compound (SMILES): CO/N=C/c1c(N)ncnc1Nc1ccc(OCc2ccccc2)c(Cl)c1
InChIKey: DFPVBLYULSUJRC-YSURURNPSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 383.84, ALogP 4.02, HBA 7, HBD 2, PSA 94.65, QED 0.47
Compound (SMILES): CO/N=C/c1c(N)ncnc1Nc1ccc2c(ccn2Cc2cccc(F)c2)c1
InChIKey: DGVCIMUJVPVQEX-KBKYJPHKSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 390.42, ALogP 3.92, HBA 7, HBD 2, PSA 90.35, QED 0.38
Compound (SMILES): CO/N=C/c1c(N)ncnc1Nc1ccc2[nH]c(Cc3cccc(F)c3)nc2c1
InChIKey: DFXACJCBWLFSNJ-KIBLKLHPSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 391.41, ALogP 3.39, HBA 7, HBD 3, PSA 114.1, QED 0.34
Compound (SMILES): Clc1ccc(C2(c3nnc4n3CCCCCC4)CC2)cc1
InChIKey: RWLLTYVPGSHWBD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11-beta-HSD1 by SPA assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 301.82, ALogP 4.13, HBA 3, HBD 0, PSA 30.71, QED 0.83
Compound (SMILES): Cc1ccc(C2(c3nnc4n3CCCCCC4)CC2)cc1
InChIKey: XPVLBRLPRNDVHD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11-beta-HSD1 by SPA assay
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 281.4, ALogP 3.78, HBA 3, HBD 0, PSA 30.71, QED 0.84
Compound (SMILES): FC(F)(F)c1ccc(C2(c3nnc4n3CCCCCC4)CCC2)cc1
InChIKey: BPNAZBBPOPSBMO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11-beta-HSD1 by SPA assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 349.4, ALogP 4.88, HBA 3, HBD 0, PSA 30.71, QED 0.77
Compound (SMILES): FC(F)(F)c1ccccc1C1(c2nnc3n2CCCCCC3)CCC1
InChIKey: BHGXJGPTKFVTMQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11-beta-HSD1 by SPA assay
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 349.4, ALogP 4.88, HBA 3, HBD 0, PSA 30.71, QED 0.77
Compound (SMILES): c1ccc(C2(c3nnc4n3CCCCCC4)CC2)cc1
InChIKey: OFULOUJEJXONJP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11-beta-HSD1 by SPA assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 267.38, ALogP 3.47, HBA 3, HBD 0, PSA 30.71, QED 0.83
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4cccc(C(=O)O)c4C)o3)C2=O)cc1
InChIKey: GZRJCYVPKHGRLM-MTJSOVHGSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 476.51, ALogP 4.94, HBA 6, HBD 2, PSA 116.92, QED 0.48
Compound (SMILES): O=C(Cn1c(=O)oc2ccc(Cl)cc21)N1CCCC(c2ccccc2)C1CN1CCOCC1
InChIKey: GYNUNSOVAWLPHA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 469.97, ALogP 3.35, HBA 6, HBD 0, PSA 67.92, QED 0.57
Compound (SMILES): CCCCCCC(=O)N(CC(=O)O)C[C@@H]1CSC(c2ccccc2)N1C(=O)c1ccccc1
InChIKey: ADUKDCKEBZPEDT-FPSALIRRSA-N
Target: Probable flavin-dependent thymidylate synthase (SINGLE PROTEIN), Paramecium bursaria Chlorella virus 1
UniProt: O41156
Assay: Inhibition of PBCV1 Thymidylate synthase X
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 468.62, ALogP 4.83, HBA 4, HBD 1, PSA 77.92, QED 0.48
Compound (SMILES): CC(C)(C)CCc1cn(-c2nc(C(=O)[O-])cs2)c2cc(Cl)ccc12.[Na+]
InChIKey: YEVHYDRNFKHDSY-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 362.88, ALogP 5.42, HBA 4, HBD 1, PSA 55.12, QED 0.67
Compound (SMILES): CCCc1ccc(S(=O)(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIKey: XNTRVSIKFYCZFO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 413.47, ALogP 3.56, HBA 4, HBD 0, PSA 53.51, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIKey: PGMPDMZVWJUNQO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 385.41, ALogP 2.92, HBA 4, HBD 0, PSA 53.51, QED 0.82
Compound (SMILES): CCc1ccc(S(=O)(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIKey: FIDZTZACZGCKKZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 399.44, ALogP 3.17, HBA 4, HBD 0, PSA 53.51, QED 0.79
Compound (SMILES): COC[C@@H]1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F
InChIKey: AQSBEEWBLQXYER-MRVPVSSYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human Androgen receptor in human MDA-MB-453 cells
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 396.29, ALogP 3.32, HBA 4, HBD 1, PSA 54.56, QED 0.81
Compound (SMILES): CO/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2ccc(F)cc2)c1
InChIKey: SRECGCFCXBFPTP-NSKAYECMSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 391.41, ALogP 3.32, HBA 8, HBD 2, PSA 103.24, QED 0.39
Compound (SMILES): Cc1ccc(C2(c3nnc4n3CCCCCC4)CCC2)cc1
InChIKey: DIPILFAQLQBGGN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11-beta-HSD1 by SPA assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 295.43, ALogP 4.17, HBA 3, HBD 0, PSA 30.71, QED 0.83
Compound (SMILES): Cc1ccccc1C1(c2nnc3n2CCCCCC3)CCC1
InChIKey: UUUYGEMUTWIEJT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11-beta-HSD1 by SPA assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 295.43, ALogP 4.17, HBA 3, HBD 0, PSA 30.71, QED 0.83
Compound (SMILES): Cc1cccc(C2(c3nnc4n3CCCCCC4)CCC2)c1
InChIKey: XSXASYVDBXMZSI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11-beta-HSD1 by SPA assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 295.43, ALogP 4.17, HBA 3, HBD 0, PSA 30.71, QED 0.83
Compound (SMILES): Clc1ccc(C2(c3nnc4n3CCCCCC4)CCC2)cc1
InChIKey: FDLFGCPTRMXATH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11-beta-HSD1 by SPA assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 315.85, ALogP 4.52, HBA 3, HBD 0, PSA 30.71, QED 0.82
Compound (SMILES): O=C(Cn1c(=O)oc2ccc(Cl)cc21)N1CCCC(c2ccccc2)C1CN1CCCC1
InChIKey: STALPJWOKWGXGL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 453.97, ALogP 4.12, HBA 5, HBD 0, PSA 58.69, QED 0.58
Compound (SMILES): CC(C)C(C(=O)O)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S
InChIKey: VXDQDIVHBFUZKI-PGACXJNKSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.42, ALogP 3.15, HBA 5, HBD 1, PSA 70.75, QED 0.66
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(C#CCCCC(=O)NCCN)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: KLKGDSNZDPZCMZ-SGDVHKFBSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]N6-(-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from mouse recombinant adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 581.08, ALogP 0.72, HBA 10, HBD 6, PSA 180.31, QED 0.11
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(C#CCCCC(=O)NCCNC(C)=O)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: WKBUSKLONVNTOQ-PXZSTNMRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]N6-(-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from mouse recombinant adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 4.65 nM (pChEMBL 8.329999923706055)
Descriptors: MW 623.11, ALogP 0.89, HBA 10, HBD 6, PSA 183.39, QED 0.1
Compound (SMILES): CC(C)Cc1cn(-c2cccc(C(=O)[O-])n2)c2cc(Cl)ccc12.[Na+]
InChIKey: WBXVYJHMKKGYEA-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity against EP3 receptor by FLIPR assay
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 328.8, ALogP 4.58, HBA 3, HBD 1, PSA 55.12, QED 0.76
Compound (SMILES): FC(F)(F)c1cccnc1N1CCN(Cc2ccccc2)CC1
InChIKey: HTFGIZODUBNSSD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 321.35, ALogP 3.42, HBA 3, HBD 0, PSA 19.37, QED 0.86
Compound (SMILES): O=S(=O)(Cc1ccccc1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: PJPDEWCQEUIXFC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 385.41, ALogP 2.75, HBA 4, HBD 0, PSA 53.51, QED 0.81
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OC[C@H](CO)N3CC(F)(F)F
InChIKey: SVKIYJFOWYPEHJ-ZETCQYMHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor in CV1 cells by transcriptional activation assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 382.26, ALogP 2.67, HBA 4, HBD 2, PSA 65.56, QED 0.78
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OC[C@@H](CO)N3CC(F)(F)F
InChIKey: SVKIYJFOWYPEHJ-SSDOTTSWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor in CV1 cells by transcriptional activation assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 382.26, ALogP 2.67, HBA 4, HBD 2, PSA 65.56, QED 0.78
Compound (SMILES): CO/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(Cl)c2)c1
InChIKey: HVLLPZIYFHPUMI-NSKAYECMSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 407.87, ALogP 3.83, HBA 8, HBD 2, PSA 103.24, QED 0.37
Compound (SMILES): CO/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(C#N)c2)c1
InChIKey: JPNWTWIZJFXVAS-LUOAPIJWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 398.43, ALogP 3.05, HBA 9, HBD 2, PSA 127.03, QED 0.38
Compound (SMILES): CO/N=C/c1c(N)ncnc1Nc1ccc2[nH]ncc2c1
InChIKey: NTGHOCDQFNLSLU-NGYBGAFCSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 4123 nM (pChEMBL 5.380000114440918)
Descriptors: MW 283.3, ALogP 1.66, HBA 7, HBD 3, PSA 114.1, QED 0.5
Compound (SMILES): CO/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2ccccc2)c1
InChIKey: TUVKKBPRVDBWKZ-OPEKNORGSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 373.42, ALogP 3.18, HBA 8, HBD 2, PSA 103.24, QED 0.4
Compound (SMILES): Fc1cccc(C2(c3nnc4n3CCCCCC4)CCC2)c1
InChIKey: GTBJZZJXCRWFER-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11-beta-HSD1 by SPA assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 299.39, ALogP 4, HBA 3, HBD 0, PSA 30.71, QED 0.84
Compound (SMILES): Fc1ccc(C2(c3nnc4n3CCCCCC4)CCC2)cc1
InChIKey: VUDAYPLDMBOUGX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11-beta-HSD1 by SPA assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 299.39, ALogP 4, HBA 3, HBD 0, PSA 30.71, QED 0.84
Compound (SMILES): Cc1ccc(C2(c3nnc4n3CCCCCC4)CCCC2)cc1
InChIKey: QCBITCMHMMZFGC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11-beta-HSD1 by SPA assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 309.46, ALogP 4.56, HBA 3, HBD 0, PSA 30.71, QED 0.81
Compound (SMILES): c1ccc(C2(c3nnc4n3CCCCCC4)CCC2)cc1
InChIKey: CXEWZZRORHISQU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11-beta-HSD1 by SPA assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 281.4, ALogP 3.86, HBA 3, HBD 0, PSA 30.71, QED 0.84
Compound (SMILES): Fc1ccccc1C1(c2nnc3n2CCCCCC3)CCC1
InChIKey: JHVLIEDMRZFYKF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11-beta-HSD1 by SPA assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 299.39, ALogP 4, HBA 3, HBD 0, PSA 30.71, QED 0.84
Compound (SMILES): Cc1cc2ncc(=O)n(CC(=O)N3CCCC(c4ccccc4)C3CN3CCOCC3)c2cc1C
InChIKey: HOXGYLKYFIXRJK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 474.61, ALogP 3.12, HBA 6, HBD 0, PSA 67.67, QED 0.57
Compound (SMILES): CC(C(=O)O)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S
InChIKey: TUQJXQLTYBPFIW-QXYPORFMSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 309.37, ALogP 2.51, HBA 5, HBD 1, PSA 70.75, QED 0.68
Compound (SMILES): COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c42)C3=CC1=O
InChIKey: GVTRUVGBZQJVTF-YJYMSZOUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu poioid receptor expressed in HEK293 cells
Measurement: Ki = 34600 nM (pChEMBL 4.460000038146973)
Descriptors: MW 327.38, ALogP 1.94, HBA 5, HBD 1, PSA 59, QED 0.9
Compound (SMILES): Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C\c2cccn2-c2cccc(C(=O)O)c2)C1=O
InChIKey: HUSXFCUWEMVFSQ-MOSHPQCFSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 475.53, ALogP 4.47, HBA 6, HBD 2, PSA 108.71, QED 0.51
Compound (SMILES): Cc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2cccn2-c2cccc(C(=O)O)c2)C1=O
InChIKey: RATSDBSYQJWTGX-MOSHPQCFSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 461.5, ALogP 4.16, HBA 6, HBD 2, PSA 108.71, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3-c3cccc(C(=O)O)c3)C2=O)c(C)c1
InChIKey: TYNCKJHZTHKMLM-BKUYFWCQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 475.53, ALogP 4.47, HBA 6, HBD 2, PSA 108.71, QED 0.51
Compound (SMILES): CC1(C)CC(NC(=S)Nc2ccc(S(=O)(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2)CC(C)(C)N1[O]
InChIKey: WWWOWFYASSQPNE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by CO2 hydration stopped-flow assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 568.77, ALogP 2.51, HBA 6, HBD 4, PSA 153.53, QED 0.35
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NOC)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: IDFINWOKYJJUJZ-RGUAOFKASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]N6-(-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from mouse recombinant adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 877 nM (pChEMBL 6.059999942779541)
Descriptors: MW 368.78, ALogP -0.52, HBA 9, HBD 4, PSA 134.42, QED 0.42
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(C#CCCCC(=O)O)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: HQMYBQYXNBGGQE-LXILBCFHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]N6-(-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from mouse recombinant adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 538.99, ALogP 1.73, HBA 9, HBD 5, PSA 162.49, QED 0.16
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCCC(=O)NCCN)nc31)[C@H](O)[C@@H]2O
InChIKey: YREVRKNBIMSBSA-JIGPFOKVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]N6-(-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from mouse recombinant adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 581.08, ALogP 0.72, HBA 10, HBD 6, PSA 180.31, QED 0.15
Compound (SMILES): O=C([O-])c1csc(-n2cc(Cc3ccccc3)c3ccc(Cl)cc32)n1.[Na+]
InChIKey: SFPSWSPZEMGBOD-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 368.85, ALogP 5.03, HBA 4, HBD 1, PSA 55.12, QED 0.55
Compound (SMILES): CC(C)Cc1cn(-c2ccc(C(=O)[O-])o2)c2cc(Cl)ccc12.[Na+]
InChIKey: IXUKGDLNDPHZIB-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity against EP3 receptor by FLIPR assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 317.77, ALogP 4.77, HBA 3, HBD 1, PSA 55.37, QED 0.75
Compound (SMILES): CC(C)Cc1cn(-c2nc(C(=O)[O-])cs2)c2cc(Cl)ccc12.[Na+]
InChIKey: MHWLTFVCTHSYTI-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 334.83, ALogP 4.64, HBA 4, HBD 1, PSA 55.12, QED 0.76
Compound (SMILES): CC#CCn1c(NC[C@H](C)N)nc2cnn(Cc3nc(C)c4ccccc4n3)c(=O)c21
InChIKey: HYBQECPBYZXFJO-AWEZNQCLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [N-methyl-3H]scopolamine from human recombinant muscarinic receptor M1 expressed in CHO cell membrane
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 416.49, ALogP 1.68, HBA 9, HBD 2, PSA 116.54, QED 0.46
Compound (SMILES): CC#CCn1c(N2CCCNCC2)nc2cnn(Cc3nc(C)c4ccccc4n3)c(=O)c21
InChIKey: DZPZVLKXEXASCW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [N-methyl-3H]scopolamine from human recombinant muscarinic receptor M1 expressed in CHO cell membrane
Measurement: IC50 = 954 nM (pChEMBL 6.019999980926514)
Descriptors: MW 442.53, ALogP 1.72, HBA 9, HBD 1, PSA 93.76, QED 0.48
Compound (SMILES): CC#CCn1c(NCCN)nc2cnn(Cc3nc(C)c4ccccc4n3)c(=O)c21
InChIKey: XQXLKLOWYXOIOJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [N-methyl-3H]scopolamine from human recombinant muscarinic receptor M1 expressed in CHO cell membrane
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 402.46, ALogP 1.29, HBA 9, HBD 2, PSA 116.54, QED 0.47
Compound (SMILES): O=C(c1ccccc1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: SNZCYYQNLVCJFM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 335.33, ALogP 3.06, HBA 3, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): Cc1ccc(N2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1
InChIKey: NSUZCIGHIVTQTG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 372.53, ALogP 3.8, HBA 3, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: RNOYTDIICXQMFU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 371.38, ALogP 2.61, HBA 4, HBD 0, PSA 53.51, QED 0.83
Compound (SMILES): CO/N=C/c1c(N)ncnc1NCc1ccc(F)c(Cl)c1
InChIKey: ZWFYXFAJZVJGKQ-CGOBSMCZSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 5220 nM (pChEMBL 5.28000020980835)
Descriptors: MW 309.73, ALogP 2.44, HBA 6, HBD 2, PSA 85.42, QED 0.65
Compound (SMILES): CO/N=C/c1c(N)ncnc1Nc1ccc(F)c(Cl)c1
InChIKey: LIQFDQDQUXXTBU-BLLMUTORSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 295.7, ALogP 2.58, HBA 6, HBD 2, PSA 85.42, QED 0.67
Compound (SMILES): CO/N=C/c1c(N)ncnc1Nc1cccc(Br)c1
InChIKey: OCXORRCMDXTOHV-UBKPWBPPSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 557 nM (pChEMBL 6.25)
Descriptors: MW 322.17, ALogP 2.55, HBA 6, HBD 2, PSA 85.42, QED 0.67
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2CN(c3nccc(C(F)(F)F)n3)C[C@@H]2C(=O)O)cc1
InChIKey: ABIFPJDABNXEMK-GGAORHGYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 552.55, ALogP 5.46, HBA 7, HBD 1, PSA 101.58, QED 0.29
Compound (SMILES): CCCOC(=O)N1C=C(Cc2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)C(C(=O)O)CC1
InChIKey: PEQYJQCGWJYJFU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity at human PPARalpha by fluorescence polarization
Measurement: IC50 = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 504.58, ALogP 5.65, HBA 6, HBD 1, PSA 102.1, QED 0.38
Compound (SMILES): Cc1cccc(C2(c3nnc4n3CCCCCC4)CCCC2)c1
InChIKey: DTJZINRCDGOYGP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11-beta-HSD1 by SPA assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 309.46, ALogP 4.56, HBA 3, HBD 0, PSA 30.71, QED 0.81
Compound (SMILES): Fc1ccc(C2(c3nnc4n3CCCCCC4)CCCC2)cc1
InChIKey: XGTBDMONMCJFFG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11-beta-HSD1 by SPA assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 313.42, ALogP 4.39, HBA 3, HBD 0, PSA 30.71, QED 0.82
Compound (SMILES): Clc1ccc(C2(c3nnc4n3CCCCCC4)CCCC2)cc1
InChIKey: BFZWVIYEQOFWDU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11-beta-HSD1 by SPA assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 329.88, ALogP 4.91, HBA 3, HBD 0, PSA 30.71, QED 0.78
Compound (SMILES): Oc1cccc(C2(c3nnc4n3CCCCCC4)CCCC2)c1
InChIKey: PJENSBSIAHHTHI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11-beta-HSD1 by SPA assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 311.43, ALogP 3.96, HBA 4, HBD 1, PSA 50.94, QED 0.91
Compound (SMILES): COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIKey: FQXXSQDCDRQNQE-VMDGZTHMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu poioid receptor expressed in HEK293 cells
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 311.38, ALogP 2.42, HBA 4, HBD 0, PSA 30.93, QED 0.84
Compound (SMILES): Cc1cc2ncc(=O)n(CC(=O)N3CCCC(c4ccccc4)C3CN3CCCC3)c2cc1C
InChIKey: HRYXMTQIDOBCMH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 458.61, ALogP 3.88, HBA 5, HBD 0, PSA 58.44, QED 0.58
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314
InChIKey: XYYVYLMBEZUESM-CMKMFDCUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu poioid receptor expressed in HEK293 cells
Measurement: Ki = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 297.35, ALogP 1.71, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c4ccccc34)ccc2Cl)c1
InChIKey: WHCLIFOVZDANCU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT polymerase K103N mutant by SPA
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 410.26, ALogP 6.11, HBA 4, HBD 1, PSA 70.93, QED 0.43
Compound (SMILES): CC1(C)CC(NC(=S)Nc2ccc(S(=O)(=O)NCc3ccc(S(N)(=O)=O)cc3)cc2)CC(C)(C)N1[O]
InChIKey: CLKRMWVIQYLASO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by CO2 hydration stopped-flow assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 554.74, ALogP 2.47, HBA 6, HBD 4, PSA 153.53, QED 0.38
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCCC(=O)O)nc31)[C@H](O)[C@@H]2O
InChIKey: VWHZKAYCOHCKRI-CSTWGOEFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60612
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from mouse recombinant adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 538.99, ALogP 1.73, HBA 9, HBD 5, PSA 162.49, QED 0.21
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCCC(=O)OC)nc31)[C@H](O)[C@@H]2O
InChIKey: SIECIRCONJTJAI-SASJIJFGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]N6-(-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from mouse recombinant adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 4.65 nM (pChEMBL 8.329999923706055)
Descriptors: MW 553.02, ALogP 1.82, HBA 10, HBD 4, PSA 151.49, QED 0.19
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: BXSJFOONYAGLED-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 392.95, ALogP 4.15, HBA 3, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: ZIYVRGLBEHUNSN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 403.5, ALogP 3.4, HBA 5, HBD 0, PSA 83.76, QED 0.58
Compound (SMILES): CC#CCn1c(N2CCNCC2)nc2cnn(Cc3nc(C)c4ccccc4n3)c(=O)c21
InChIKey: KCLCDRRJZBNLBW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [N-methyl-3H]scopolamine from human recombinant muscarinic receptor M1 expressed in CHO cell membrane
Measurement: IC50 = 2804 nM (pChEMBL 5.550000190734863)
Descriptors: MW 428.5, ALogP 1.33, HBA 9, HBD 1, PSA 93.76, QED 0.49
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: HHZIURLSWUIHRB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Abl
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 529.53, ALogP 6.36, HBA 7, HBD 2, PSA 97.62, QED 0.27
Compound (SMILES): CO/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1
InChIKey: FIENMRUUADTWJC-NSKAYECMSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 391.41, ALogP 3.32, HBA 8, HBD 2, PSA 103.24, QED 0.39
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CC2=CN(C(=O)OCc3ccccc3)CCC2C(=O)O)c1
InChIKey: SYXYLISWDVAZME-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity at human PPARalpha by fluorescence polarization
Measurement: IC50 = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 552.63, ALogP 6.44, HBA 6, HBD 1, PSA 102.1, QED 0.24
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CC2=CN(c3nccc(C(F)(F)F)n3)CCC2C(=O)O)c1
InChIKey: IEGYKDPCLABPHO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HEK293 cells assessed as luciferase activity by GAL4 transactivation assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 564.56, ALogP 6.12, HBA 7, HBD 1, PSA 101.58, QED 0.26
Compound (SMILES): N#Cc1ccc2ncc(-c3cccc(NC4CCNCC4)n3)n2c1
InChIKey: PASHZAODQHXVOG-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 318.38, ALogP 2.43, HBA 6, HBD 2, PSA 78.04, QED 0.78
Compound (SMILES): Cc1ccc(C2(c3nnc4n3CCCCCC4)CCCCC2)cc1
InChIKey: IMHUBBHLFGUOQY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11-beta-HSD1 by SPA assay
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 323.48, ALogP 4.95, HBA 3, HBD 0, PSA 30.71, QED 0.78
Compound (SMILES): c1ccc(C2(c3nnc4n3CCCCCC4)CCCC2)cc1
InChIKey: SRTPHHCUWHWGSZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11-beta-HSD1 by SPA assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 295.43, ALogP 4.25, HBA 3, HBD 0, PSA 30.71, QED 0.83
Compound (SMILES): Fc1ccccc1C1(c2nnc3n2CCCCCC3)CCCC1
InChIKey: GEQGACGSKOJYFR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11-beta-HSD1 by SPA assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 313.42, ALogP 4.39, HBA 3, HBD 0, PSA 30.71, QED 0.82
Compound (SMILES): Fc1ccc(C2(c3nnc4n3CCCCCC4)CCCCC2)cc1
InChIKey: LGWPMKUAOWIERK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11-beta-HSD1 by SPA assay
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 327.45, ALogP 4.78, HBA 3, HBD 0, PSA 30.71, QED 0.79
Compound (SMILES): Clc1ccc(C2(c3nnc4n3CCCCCC4)CCCCC2)cc1
InChIKey: NWLFUNAYJKKBKR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11-beta-HSD1 by SPA assay
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 343.9, ALogP 5.3, HBA 3, HBD 0, PSA 30.71, QED 0.74
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)C=C[C@H]3[C@H]1C5
InChIKey: PFBSOANQDDTNGJ-YNHQPCIGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu poioid receptor expressed in HEK293 cells
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 283.33, ALogP 1.41, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): COC1=CC=C2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIKey: ZKLXUUYLEHCAMF-UUWFMWQGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu poioid receptor expressed in HEK293 cells
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 297.35, ALogP 2.12, HBA 4, HBD 1, PSA 41.93, QED 0.86
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3nc4cccc(Cl)c4[nH]3)ccc2Cl)c1
InChIKey: MBIDFEZSWRDKLB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by SPA assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 444.71, ALogP 6.77, HBA 4, HBD 1, PSA 70.93, QED 0.37
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3nc4cccc(Cl)c4o3)ccc2Cl)c1
InChIKey: SBDZLPIXOSPFIW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by SPA assay
Measurement: IC50 = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 445.69, ALogP 7.03, HBA 5, HBD 0, PSA 68.28, QED 0.33
Compound (SMILES): CC1(C)CC(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)CC(C)(C)N1[O]
InChIKey: ZXDULVLLDKEKED-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by CO2 hydration stopped-flow assay
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 540.71, ALogP 2.79, HBA 6, HBD 4, PSA 153.53, QED 0.41