lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@@H](NC(=N)N)C(=O)NCC(=O)N1CCC(c2cc(-c3ccc(OCc4ccc(C(=O)O)o4)c(Cl)c3Cl)nn2C)CC1
InChIKey: VNZHOIDQBPFEJU-OAQYLSRUSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Binding affinity to IL2 assessed as inhibition of IL2-IL2Ralpha interaction
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 662.58, ALogP 3.98, HBA 8, HBD 5, PSA 188.8, QED 0.14
Compound (SMILES): O=C(Nc1ccccc1-c1cn2c(CN3CCNCC3)csc2n1)c1cnc2ccccc2n1
InChIKey: IASPBORHOMBZMY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.57, ALogP 3.66, HBA 8, HBD 2, PSA 87.45, QED 0.41
Compound (SMILES): Cc1cc(NC(=O)OC(C)(C)C)nn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIKey: WAPPDJVNPDRYEP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at PGE2-EP3 receptor assessed as PGE2-induced intracellular calcium mobilization
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 427.93, ALogP 5.82, HBA 5, HBD 1, PSA 65.38, QED 0.54
Compound (SMILES): Cn1ccnc1-c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1
InChIKey: HCPGIKXNSDXVKD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-Met fusion protein assessed as Y1230-34-35 phosphorylation
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 517.61, ALogP 5.68, HBA 7, HBD 2, PSA 81.07, QED 0.28
Compound (SMILES): CCn1ccnc1-c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1
InChIKey: BSSQWRSSNZFRMM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-Met fusion protein assessed as Y1230-34-35 phosphorylation
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 531.64, ALogP 6.17, HBA 7, HBD 2, PSA 81.07, QED 0.24
Compound (SMILES): Cc1cc(=O)[nH]c2ccc3c4cc(F)ccc4oc(=O)c3c12
InChIKey: MZILYDLMSDTOPA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor expressed in monkey COS7 cells by whole cell binding assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 295.27, ALogP 3.24, HBA 3, HBD 1, PSA 63.07, QED 0.4
Compound (SMILES): CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3s2)c1
InChIKey: OWHNQRWVPROBIY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-Met fusion protein assessed as Y1230-34-35 phosphorylation
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 531.64, ALogP 6.17, HBA 7, HBD 2, PSA 81.07, QED 0.24
Compound (SMILES): Cc1cc(-c2c[nH]c3ccccc23)c(Cl)c2c1NC(C)(C)CC2C
InChIKey: PFUXODWITQFWRK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor assessed as glucose response element transcriptional transactivation by luciferase assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 338.88, ALogP 6.49, HBA 1, HBD 2, PSA 27.82, QED 0.52
Compound (SMILES): CNc1nccc(-c2[nH]c(C(F)(F)F)nc2-c2cccc(NC(=O)Cc3ccc(Cl)cc3)c2)n1
InChIKey: YVQXWWGTOPSSIH-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-RAF kinase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 486.89, ALogP 5.43, HBA 5, HBD 3, PSA 95.59, QED 0.34
Compound (SMILES): NC(=O)c1cccc(Nc2nccc(-c3[nH]c(C(F)(F)F)nc3-c3cccc(NC(=O)Cc4ccc(Cl)cc4)c3)n2)c1
InChIKey: ZDWXGFSUCOUHQJ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-RAF kinase
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 591.98, ALogP 6.23, HBA 6, HBD 4, PSA 138.68, QED 0.17
Compound (SMILES): Cc1cc(-c2ccc3cc[nH]c3c2)c(Cl)c2c1NC(C)(C)CC2C
InChIKey: GVCONUYHNJTACG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor assessed as glucose response element transcriptional transactivation by luciferase assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 338.88, ALogP 6.49, HBA 1, HBD 2, PSA 27.82, QED 0.52
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](C)[C@@H](C/C=C\CCC(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O
InChIKey: DMXROUYLQHFRCS-GIORXHJXSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 514.62, ALogP 1.31, HBA 5, HBD 5, PSA 153.7, QED 0.33
Compound (SMILES): O=C1OC(Nc2ncc3nnn(-c4ccccc4)c3n2)c2ccccc21
InChIKey: BSGQUBKLPKMFRV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 344.33, ALogP 2.49, HBA 8, HBD 1, PSA 94.82, QED 0.57
Compound (SMILES): COc1cc(C(=O)Nc2ccccc2-c2cn3c(CN4CCNCC4)csc3n2)cc(OC)c1OC
InChIKey: SBEWVVLMFLTQFE-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Activation of N-terminal His6-tagged SIRT1 (156 to 664 amino acid residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using ac-RHKKac-AMC as substrate after 45 mins by fluorometric analysis
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 507.62, ALogP 3.75, HBA 9, HBD 2, PSA 89.36, QED 0.38
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3s2)c1
InChIKey: UFICVEHDQUKCEA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged c-Met expressed in Sf9 cells
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 517.61, ALogP 5.68, HBA 7, HBD 2, PSA 81.07, QED 0.28
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1cccc(-c2nc(C(F)(F)F)[nH]c2-c2ccnc(NCCN3CCNC3=O)n2)c1
InChIKey: SGXJRYMLWWEIRD-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-RAF kinase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 584.99, ALogP 4.82, HBA 6, HBD 4, PSA 127.93, QED 0.22
Compound (SMILES): CNc1nccc(-c2[nH]c(C3CC3)nc2-c2cccc(NC(=O)Cc3ccc(Cl)cc3)c2)n1
InChIKey: RQXPEGZKAZRDBW-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-RAF kinase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 458.95, ALogP 5.29, HBA 5, HBD 3, PSA 95.59, QED 0.35
Compound (SMILES): NC(=O)c1cccc(Nc2nccc(-c3[nH]c(C4CC4)nc3-c3cccc(NC(=O)Cc4ccc(Cl)cc4)c3)n2)c1
InChIKey: DHKLNHJGUIVJOP-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-RAF kinase
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 564.05, ALogP 6.09, HBA 6, HBD 4, PSA 138.68, QED 0.17
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIKey: CKTTYXLQVRUIJW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 416.38, ALogP 2.52, HBA 6, HBD 0, PSA 96.65, QED 0.56
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIKey: OULXRFUMARETNV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 396.39, ALogP 2.48, HBA 5, HBD 0, PSA 77.3, QED 0.8
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2=C(C(=O)O)CCN(C(=O)OCC(C)C)C2)cc1
InChIKey: HBXBYXYZOOJNOL-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 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 518.61, ALogP 5.69, HBA 6, HBD 1, PSA 102.1, QED 0.37
Compound (SMILES): CN(CC(=O)N1CCCC(c2ccccc2)C1CN1CCOCC1)c1ccc(Cl)c(Cl)c1
InChIKey: QJEQMNOHVFVNGZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 476.45, ALogP 4.54, HBA 4, HBD 0, PSA 36.02, QED 0.61
Compound (SMILES): CN(CC(=O)N1CCCC(c2ccccc2)C1CN1CCCC1)c1ccc(Cl)c(Cl)c1
InChIKey: HXWCQEQIPYCSAM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 460.45, ALogP 5.3, HBA 3, HBD 0, PSA 26.79, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)COc2cc(Cl)cc(Oc3ccccc3)c2)c(Cl)c1
InChIKey: MKYVJXCFWCUGQQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant by SPA assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 467.33, ALogP 4.45, HBA 5, HBD 2, PSA 107.72, QED 0.53
Compound (SMILES): N#Cc1cccc(Oc2cc(Cl)cc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3Cl)c2)c1
InChIKey: BFPBNKBYNOBOHM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant by SPA assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 492.34, ALogP 4.32, HBA 6, HBD 2, PSA 131.51, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)COc2cccc(Oc3ccccc3)c2)c(Cl)c1
InChIKey: AJCWJSRIYRHSAX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant by SPA assay
Measurement: IC50 = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 432.89, ALogP 3.8, HBA 5, HBD 2, PSA 107.72, QED 0.59
Compound (SMILES): CC1(C)CC(NC(=S)NCc2ccc(S(N)(=O)=O)cc2)CC(C)(C)N1[O]
InChIKey: MXPFBRDFHMVRPF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned carbonic anhydrase 9 by CO2 hydration stopped-flow assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 399.56, ALogP 1.67, HBA 4, HBD 3, PSA 107.36, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIKey: AFGNAHLMBLNHFW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 401.41, ALogP 2.62, HBA 5, HBD 0, PSA 62.74, QED 0.79
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OC[C@@H](CF)N3CC(F)(F)F
InChIKey: JZPSMGHOSDHPRV-SSDOTTSWSA-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 384.25, ALogP 3.65, HBA 3, HBD 1, PSA 45.33, QED 0.8
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: LFAASDAYTFCLCU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 439.38, ALogP 3.63, HBA 4, HBD 0, PSA 53.51, QED 0.69
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: Agonist activity at human PPARgamma expressed in HEK293 cells assessed as luciferase activity by GAL4 transactivation assay
Measurement: EC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 504.58, ALogP 5.61, HBA 6, HBD 1, PSA 102.1, QED 0.4
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), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
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), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 405.83, ALogP 3.26, HBA 4, HBD 0, PSA 53.51, QED 0.79
Compound (SMILES): F[C@H]1C[C@](c2ccc(Cl)cc2)(c2nnc(C3CC3)n2C2CC2)C1
InChIKey: OGYZYOKAXYFLIU-PPUGGXLSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11-beta-HSD2 by SPA assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
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 type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11-beta-HSD2 by SPA assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
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 type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11-beta-HSD2 by SPA assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
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 type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11-beta-HSD2 by SPA assay
Measurement: IC50 = 1964 nM (pChEMBL 5.710000038146973)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
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: 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 = 44668.4 nM (pChEMBL 4.349999904632568)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1000 nM (pChEMBL 6)
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: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 430.53, ALogP 4.62, HBA 7, HBD 1, PSA 83.64, 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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned carbonic anhydrase 9 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), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
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), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
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), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
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: Displacement of [3H]DHT from human Androgen receptor in human MDA-MB-453 cells
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 396.29, ALogP 3.32, HBA 4, HBD 1, PSA 54.56, QED 0.81
Compound (SMILES): Clc1ccc(C2(c3nnc4n3CCCCCC4)CC2)cc1
InChIKey: RWLLTYVPGSHWBD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11-beta-HSD2 by SPA assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
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 type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11-beta-HSD2 by SPA assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
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 type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11-beta-HSD2 by SPA assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
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 type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11-beta-HSD2 by SPA assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
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 type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11-beta-HSD2 by SPA assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
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: 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 = 8912.5 nM (pChEMBL 5.050000190734863)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 469.97, ALogP 3.35, HBA 6, HBD 0, PSA 67.92, QED 0.57
Compound (SMILES): CC(C)(C)CCc1cn(-c2nc(C(=O)[O-])cs2)c2cc(Cl)ccc12.[Na+]
InChIKey: YEVHYDRNFKHDSY-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 = 398.11 nM (pChEMBL 6.400000095367432)
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), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
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), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
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), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 399.44, ALogP 3.17, HBA 4, HBD 0, PSA 53.51, QED 0.79
Compound (SMILES): Cc1ccc(C2(c3nnc4n3CCCCCC4)CCC2)cc1
InChIKey: DIPILFAQLQBGGN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11-beta-HSD2 by SPA assay
Measurement: IC50 = 2006 nM (pChEMBL 5.699999809265137)
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 type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11-beta-HSD2 by SPA assay
Measurement: IC50 = 3318 nM (pChEMBL 5.480000019073486)
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 type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11-beta-HSD2 by SPA assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
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 type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11-beta-HSD2 by SPA assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
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: 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 = 14125.4 nM (pChEMBL 4.849999904632568)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
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 EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity against human EP1 receptor expressed in CHOK1 cells assessed as inhibition of PGE2-induced intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
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), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
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), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
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: Displacement of [3H]DHT from human Androgen receptor in human MDA-MB-453 cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
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: Displacement of [3H]DHT from human Androgen receptor in human MDA-MB-453 cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 382.26, ALogP 2.67, HBA 4, HBD 2, PSA 65.56, QED 0.78
Compound (SMILES): Fc1cccc(C2(c3nnc4n3CCCCCC4)CCC2)c1
InChIKey: GTBJZZJXCRWFER-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11-beta-HSD2 by SPA assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
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 type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11-beta-HSD2 by SPA assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
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 type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11-beta-HSD2 by SPA assay
Measurement: IC50 = 503 nM (pChEMBL 6.300000190734863)
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 type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11-beta-HSD2 by SPA assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
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 type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11-beta-HSD2 by SPA assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
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: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Counter Screen for Placental Alkaline Phosphatase-based Assays Positives. (Class of assay: confirmatory) [Related pubchem assays: 689 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
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: 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 = 19952.6 nM (pChEMBL 4.699999809265137)
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: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned carbonic anhydrase 9 by CO2 hydration stopped-flow assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 320 nM (pChEMBL 6.5)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 581.08, ALogP 0.72, HBA 10, HBD 6, PSA 180.31, QED 0.15
Compound (SMILES): CC(C)Cc1cn(-c2ccc(C(=O)[O-])o2)c2cc(Cl)ccc12.[Na+]
InChIKey: IXUKGDLNDPHZIB-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity against TP receptor by FLIPR assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
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: Antagonist activity against human EP1 receptor expressed in CHOK1 cells assessed as inhibition of PGE2-induced intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 334.83, ALogP 4.64, HBA 4, HBD 1, PSA 55.12, QED 0.76
Compound (SMILES): O=C(c1ccccc1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: SNZCYYQNLVCJFM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 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), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 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), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 371.38, ALogP 2.61, HBA 4, HBD 0, PSA 53.51, QED 0.83
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 = 30 nM (pChEMBL 7.519999980926514)
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: Agonist activity at human PPARgamma expressed in HEK293 cells assessed as luciferase activity by GAL4 transactivation assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
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 type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11-beta-HSD2 by SPA assay
Measurement: IC50 = 1961 nM (pChEMBL 5.710000038146973)
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 type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11-beta-HSD2 by SPA assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 313.42, ALogP 4.39, HBA 3, HBD 0, PSA 30.71, QED 0.82
Compound (SMILES): Oc1cccc(C2(c3nnc4n3CCCCCC4)CCCC2)c1
InChIKey: PJENSBSIAHHTHI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11-beta-HSD2 by SPA assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 311.43, ALogP 3.96, HBA 4, HBD 1, PSA 50.94, QED 0.91
Compound (SMILES): Cc1cc2ncc(=O)n(CC(=O)N3CCCC(c4ccccc4)C3CN3CCCC3)c2cc1C
InChIKey: HRYXMTQIDOBCMH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 458.61, ALogP 3.88, HBA 5, HBD 0, PSA 58.44, QED 0.58
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 Y181C mutant by SPA
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned carbonic anhydrase 9 by CO2 hydration stopped-flow assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
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 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 = 24.4 nM (pChEMBL 7.610000133514404)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 482 nM (pChEMBL 6.320000171661377)
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), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 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), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 403.5, ALogP 3.4, HBA 5, HBD 0, PSA 83.76, QED 0.58
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: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
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 human ErB2 phosphorylation in human SKBR3 cells
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
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: Agonist activity at human PPARgamma expressed in HEK293 cells assessed as luciferase activity by GAL4 transactivation assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
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: Binding affinity at human PPARalpha by fluorescence polarization
Measurement: IC50 = 1078 nM (pChEMBL 5.96999979019165)
Descriptors: MW 564.56, ALogP 6.12, HBA 7, HBD 1, PSA 101.58, QED 0.26
Compound (SMILES): Cc1ccc(C2(c3nnc4n3CCCCCC4)CCCCC2)cc1
InChIKey: IMHUBBHLFGUOQY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11-beta-HSD2 by SPA assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
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 type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11-beta-HSD2 by SPA assay
Measurement: IC50 = 1035 nM (pChEMBL 5.989999771118164)
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 type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11-beta-HSD2 by SPA assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
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 type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11-beta-HSD2 by SPA assay
Measurement: IC50 = 1174 nM (pChEMBL 5.929999828338623)
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 type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11-beta-HSD2 by SPA assay
Measurement: IC50 = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 343.9, ALogP 5.3, HBA 3, HBD 0, PSA 30.71, QED 0.74
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 Y181C mutant by SPA assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
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 Y181C mutant by SPA assay
Measurement: IC50 = 6.38 nM (pChEMBL 8.199999809265137)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned carbonic anhydrase 9 by CO2 hydration stopped-flow assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 540.71, ALogP 2.79, HBA 6, HBD 4, PSA 153.53, QED 0.41
Compound (SMILES): CCCC#Cc1nc(NCc2cccc(Cl)c2)c2ncn([C@H]3[C@H](O)[C@H](O)[C@]4(C(=O)NC)C[C@H]34)c2n1
InChIKey: XISXDNOGOLBYIS-YZSDQEEOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 494.98, ALogP 2.27, HBA 8, HBD 4, PSA 125.19, QED 0.39
Compound (SMILES): C[C@H]1CN(c2ccc([N+](=O)[O-])cc2)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: SOFGQQQVQZQJFS-INIZCTEOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 417.53, ALogP 3.79, HBA 5, HBD 0, PSA 83.76, QED 0.56
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ccccc3C(F)(F)F)CC2)cc1
InChIKey: TYRFFCXDCSRBCY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 426.5, ALogP 4.51, HBA 3, HBD 0, PSA 40.62, QED 0.73