lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc(C(=O)Nc2cccnc2)cc1
InChIKey: IPDICMPQYSSNJD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Activity at human TRPV1 in HEK cells assessed by measuring capsaicin-induced calcium level by FLIPR technology
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 226.28, ALogP 2.9, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)N3CCN(C)CC3)c3ccccc3n2)cc1
InChIKey: SBIHYFXAQCCJKP-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by PK-Light assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 375.47, ALogP 3.69, HBA 4, HBD 0, PSA 45.67, QED 0.7
Compound (SMILES): O=C1/C(=C\c2ccc(-c3cccc(Cl)c3)o2)SC(=S)N1CCS(=O)(=O)O
InChIKey: CUKZYGAOTUDVNI-NTEUORMPSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR Colorimetric assay for the identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1957, AID1958, AID1992, AID2074, AID2082, AID2083]
Measurement: Ki  3130 nM (pChEMBL 5.504000186920166)
Descriptors: MW 429.93, ALogP 3.69, HBA 6, HBD 1, PSA 87.82, QED 0.44
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)N3CCN(c4ccccn4)CC3)c3ccccc3n2)cc1
InChIKey: XZLOCXAETCREOE-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 438.53, ALogP 4.66, HBA 5, HBD 0, PSA 58.56, QED 0.45
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N3CCN(c4ncccn4)CC3)c3ccccc3n2)cc1
InChIKey: BESCHBVTVJFEFE-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by PK-Light assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 409.49, ALogP 3.96, HBA 5, HBD 0, PSA 62.22, QED 0.51
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)c4sccc4C)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: CMHQDWHZIUMRGC-VZVWNTEVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 481.92, ALogP 0.36, HBA 11, HBD 5, PSA 163.52, QED 0.25
Compound (SMILES): O=C(COc1ccc(Nc2nc(OCCc3c[nH]c4cc(Br)ccc34)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1)Nc1ccccc1
InChIKey: AYTIQMDUSGIKIT-FTBITJBVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 730.58, ALogP 4.06, HBA 12, HBD 6, PSA 188.9, QED 0.11
Compound (SMILES): O=C(COc1ccc(Nc2nc(OCCc3c[nH]c4cc(Br)ccc34)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1)N1CCCC1
InChIKey: FUNQQOHXPDXABS-GUYMFIDCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 708.57, ALogP 3.05, HBA 12, HBD 5, PSA 180.11, QED 0.14
Compound (SMILES): O=C(O)CN1C(=O)[C@]2(CC(=O)N(Cc3cc(Cl)ccc3F)C2=O)c2cc(Cl)ccc21
InChIKey: IXKFWNVFUXXEFY-FQEVSTJZSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 451.24, ALogP 2.76, HBA 4, HBD 1, PSA 94.99, QED 0.57
Compound (SMILES): O=C(O)CN1C(=O)[C@@]2(CC(=O)N(Cc3cc(Cl)ccc3F)C2=O)c2cc(Cl)ccc21
InChIKey: IXKFWNVFUXXEFY-HXUWFJFHSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 451.24, ALogP 2.76, HBA 4, HBD 1, PSA 94.99, QED 0.57
Compound (SMILES): CN1CCN(CCOc2ccc3c(-c4c(-c5ccccn5)nn5c4CCC5)ccnc3c2)CC1
InChIKey: QFWVDTRBEFGUPV-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta type receptor 1 ALK5 (T204D) expressed in Sf9 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 454.58, ALogP 3.73, HBA 7, HBD 0, PSA 59.31, QED 0.44
Compound (SMILES): COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: YCBSMEKEDOHEQI-QHQGJMPNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Inhibition of bovine erythrocyte carbonic anhydrase 2 using 4-nitrophenyl acetate substrate by photometric assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 470.74, ALogP 7.18, HBA 3, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): CN1C(=O)CC2(C1=O)C(=O)N(CCCC(=O)O)c1ccc(F)cc12
InChIKey: HQTGOXIPSYMONJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: Ki = 8903 nM (pChEMBL 5.050000190734863)
Descriptors: MW 334.3, ALogP 0.66, HBA 4, HBD 1, PSA 94.99, QED 0.64
Compound (SMILES): O=C(O)CCCN1C(=O)C2(CC(=O)N(Cc3ccccc3)C2=O)c2cc(F)ccc21
InChIKey: PYIYAEQVFIVXDT-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: Ki = 4174 nM (pChEMBL 5.380000114440918)
Descriptors: MW 410.4, ALogP 2.23, HBA 4, HBD 1, PSA 94.99, QED 0.58
Compound (SMILES): O=C(O)CCCN1C(=O)C2(CC(=O)N(Cc3ccccc3)C2=O)c2cc(Cl)ccc21
InChIKey: VSZZCAPTMIXVIH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: Ki = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 426.86, ALogP 2.75, HBA 4, HBD 1, PSA 94.99, QED 0.57
Compound (SMILES): O=C(O)c1cc2cc(CN(Cc3ccc(-c4csnn4)cc3)S(=O)(=O)c3ccccc3)ccc2o1
InChIKey: OZTVJVKRHJTOKM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 63600 nM (pChEMBL 4.199999809265137)
Descriptors: MW 505.58, ALogP 5.04, HBA 7, HBD 1, PSA 113.6, QED 0.31
Compound (SMILES): O=C(O)COc1ccc(S(=O)(=O)N(Cc2ccc(-c3csnn3)cc2)Cc2ccc(NC(=O)C(=O)O)c(C(=O)O)c2)cc1
InChIKey: CJINCZOBTJIWBI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 626.63, ALogP 2.78, HBA 10, HBD 4, PSA 213.39, QED 0.17
Compound (SMILES): CCOc1ccccc1CNC(=O)c1cc2occc2n1C
InChIKey: WITLFDWLMRGSPW-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 298.34, ALogP 3.1, HBA 4, HBD 1, PSA 56.4, QED 0.79
Compound (SMILES): CC(C)C[C@@H](CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: VYIZXMBSMMAZPF-DATVRVMLSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in HEK293 cells
Measurement: Ki = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 788.95, ALogP 1.44, HBA 9, HBD 8, PSA 248.94, QED 0.08
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCc4ccc(OC)cc4OC)c3c2)c1
InChIKey: CNOXMTLXQYVWRB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.47, ALogP 4.93, HBA 6, HBD 1, PSA 65.5, QED 0.47
Compound (SMILES): CC(C)C[C@@H](N)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)O
InChIKey: PXTTUPHZZUMXDB-KGLIPLIRSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of ACE2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 313.33, ALogP 2.53, HBA 3, HBD 3, PSA 100.62, QED 0.64
Compound (SMILES): O=C1c2cccnc2CN1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: YDOKIGAEIAQDLH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Sar1,Ile8-Ang2 from AT1 receptor in Wistar rat hepatic membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.4, ALogP 3.08, HBA 5, HBD 1, PSA 87.66, QED 0.6
Compound (SMILES): N[C@H](Cc1ccccc1)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)O
InChIKey: PCOMAGRTKGTDAD-SJORKVTESA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of ACE2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.35, ALogP 2.73, HBA 3, HBD 3, PSA 100.62, QED 0.64
Compound (SMILES): NC1CCN(c2ccnc3[nH]ccc23)CC1
InChIKey: ZFBACGKIDNXYRK-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta recombinant by radiometric filter binding assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 216.29, ALogP 1.49, HBA 3, HBD 2, PSA 57.94, QED 0.76
Compound (SMILES): CCCCn1c2nc(C)ccc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: KTPNSHNJZAUHMY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Sar1,Ile8-Ang2 from AT1 receptor in Wistar rat hepatic membrane
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 439.52, ALogP 4.2, HBA 7, HBD 1, PSA 94.28, QED 0.41
Compound (SMILES): CCCCn1c2nc(Cl)ccc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: VNUKLVWIQNHPIW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Sar1,Ile8-Ang2 from AT1 receptor in Wistar rat hepatic membrane
Measurement: IC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 459.94, ALogP 4.55, HBA 7, HBD 1, PSA 94.28, QED 0.36
Compound (SMILES): O=C(Nc1cc(Br)c(O)c(Br)c1)c1cccc(C(=O)Nc2cc(Br)c(O)c(Br)c2)c1
InChIKey: RTGMLLOVMYOHRB-UHFFFAOYSA-N
Target: RmtA (SINGLE PROTEIN), Emericella nidulans
UniProt: Q5VLE3
Assay: Inhibition of Aspergillus nidulans RmtA
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 663.94, ALogP 6.65, HBA 4, HBD 4, PSA 98.66, QED 0.24
Compound (SMILES): CC(=O)c1ccc(NC(=S)NC(NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)cc1
InChIKey: XDJFIKWBKYTBRW-UHFFFAOYSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Activation of human recombinant Rnase L assessed as cleavage of FRET RNA probe
Measurement: EC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 458.8, ALogP 4.23, HBA 3, HBD 3, PSA 70.23, QED 0.26
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)N3CCC4(CC3)OCCO4)c3ccccc3n2)cc1
InChIKey: LIMSQZXGNMCDDU-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by PK-Light assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 418.49, ALogP 4.28, HBA 5, HBD 0, PSA 60.89, QED 0.63
Compound (SMILES): Cc1cccnc1NC(P(C)(=O)O)P(C)(=O)O
InChIKey: CLAKYLXNCBNZTH-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins
Measurement: Ki = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 278.19, ALogP 1.89, HBA 4, HBD 3, PSA 99.52, QED 0.73
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)C[C@H](CCCCCCN)[C@@]43C)[C@@H]1CC[C@@H]2O
InChIKey: RXFQZUCUZYAFDM-AXUYMZAJSA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin
Measurement: Kd = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 389.62, ALogP 5.09, HBA 3, HBD 2, PSA 63.32, QED 0.62
Compound (SMILES): CC1CCCN=C1NC(P(=O)(O)O)P(=O)(O)O
InChIKey: XUCBNFJYKWKAMN-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21
Measurement: IC50 = 540.8 nM (pChEMBL 6.269999980926514)
Descriptors: MW 286.16, ALogP 0.04, HBA 4, HBD 5, PSA 139.45, QED 0.46
Compound (SMILES): O=C(NNc1nc(OCCc2c[nH]c3cc(Br)ccc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1ccco1
InChIKey: SKEMKSPVMCBXKF-AGFSROSKSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of adenylate cyclase
Measurement: EC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 614.41, ALogP 1.65, HBA 12, HBD 6, PSA 192.81, QED 0.13
Compound (SMILES): COc1cccc(CN2C(=O)C[C@@]3(C2=O)C(=O)N(CC(=O)O)c2ccc(Cl)cc23)c1
InChIKey: IJRKCYVJCJRDTH-NRFANRHFSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: Ki = 1172 nM (pChEMBL 5.929999828338623)
Descriptors: MW 428.83, ALogP 1.98, HBA 5, HBD 1, PSA 104.22, QED 0.58
Compound (SMILES): NNc1nc(OCCc2c[nH]c3cc(Br)ccc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: GMXUEMZFNYPWFA-NVQRDWNXSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of adenylate cyclase
Measurement: EC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 520.34, ALogP 0.59, HBA 11, HBD 6, PSA 176.59, QED 0.15
Compound (SMILES): O=C(O)CN1C(=O)[C@]2(CC(=O)N(Cc3cccc(Cl)c3)C2=O)c2cc(Cl)ccc21
InChIKey: PTGHDUZXAIHWGN-FQEVSTJZSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 433.25, ALogP 2.62, HBA 4, HBD 1, PSA 94.99, QED 0.59
Compound (SMILES): COc1cccc(CN2C(=O)C[C@]3(C2=O)C(=O)N(CC(=O)O)c2ccc(Cl)cc23)c1
InChIKey: IJRKCYVJCJRDTH-OAQYLSRUSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 428.83, ALogP 1.98, HBA 5, HBD 1, PSA 104.22, QED 0.58
Compound (SMILES): Cn1nnc2cc(CN3C(=O)CC4(C3=O)C(=O)N(CC(=O)O)c3ccc(Cl)cc34)ccc21
InChIKey: HUADETLFVZSYQX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 453.84, ALogP 1.25, HBA 7, HBD 1, PSA 125.7, QED 0.47
Compound (SMILES): O=C(O)CN1C(=O)[C@@]2(CC(=O)N(Cc3cccc(Cl)c3)C2=O)c2cc(Cl)ccc21
InChIKey: PTGHDUZXAIHWGN-HXUWFJFHSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 433.25, ALogP 2.62, HBA 4, HBD 1, PSA 94.99, QED 0.59
Compound (SMILES): CN1C(=O)CC2(C1=O)C(=O)N(CC(=O)O)c1ccc(Cl)cc12
InChIKey: OIMGMCBVRUJTEA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: Ki = 7615 nM (pChEMBL 5.119999885559082)
Descriptors: MW 322.7, ALogP 0.4, HBA 4, HBD 1, PSA 94.99, QED 0.63
Compound (SMILES): COCCN1C(=O)CC2(C1=O)C(=O)N(CC(=O)O)c1ccc(Cl)cc12
InChIKey: SAONJOAPEKBPNW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: Ki = 1448 nM (pChEMBL 5.840000152587891)
Descriptors: MW 366.76, ALogP 0.41, HBA 5, HBD 1, PSA 104.22, QED 0.6
Compound (SMILES): CN1C(=O)C2(CC(=O)N(Cc3ccccc3)C2=O)c2cc(Cl)ccc21
InChIKey: WOKQDEAOXMNEFH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: Ki = 11629 nM (pChEMBL 4.929999828338623)
Descriptors: MW 354.79, ALogP 2.51, HBA 3, HBD 0, PSA 57.69, QED 0.61
Compound (SMILES): C=CCN1C(=O)CC2(C1=O)C(=O)N(CCCC(=O)O)c1ccc(Cl)cc12
InChIKey: FBIDOEOFKOUXIE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: Ki = 769 nM (pChEMBL 6.110000133514404)
Descriptors: MW 376.8, ALogP 1.73, HBA 4, HBD 1, PSA 94.99, QED 0.46
Compound (SMILES): O=C(O)COc1ccc(S(=O)(=O)N(Cc2ccc(-c3csnn3)cc2)Cc2ccc3oc(C(=O)O)cc3c2)cc1
InChIKey: PPETUXCYNMOPEY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 579.61, ALogP 4.5, HBA 9, HBD 2, PSA 160.13, QED 0.23
Compound (SMILES): O=C(NCCc1ccccc1)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1
InChIKey: WIMGKGMBXJVERQ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 430.56, ALogP 2.45, HBA 6, HBD 1, PSA 92.26, QED 0.65
Compound (SMILES): NCC1CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: QCXQFRHFMCBJBN-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta recombinant by radiometric filter binding assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 231.3, ALogP 1.13, HBA 4, HBD 2, PSA 70.83, QED 0.81
Compound (SMILES): O=C(CC1(O)C(=O)Nc2cc(Cl)cc(Cl)c21)c1ccccc1O
InChIKey: ANMVGOIPBGNMHQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of cruzain
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 352.17, ALogP 3.11, HBA 4, HBD 3, PSA 86.63, QED 0.74
Compound (SMILES): COc1cccc(-c2nccc(-n3ccnc3)n2)c1
InChIKey: OTXIWAPYGGTWCR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 252.28, ALogP 2.34, HBA 5, HBD 0, PSA 52.83, QED 0.72
Compound (SMILES): N#Cc1cccc(-c2nc(NCc3cccnc3)c3ccccc3n2)c1
InChIKey: IXQNRYRNLQWBMV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 337.39, ALogP 4.18, HBA 5, HBD 1, PSA 74.49, QED 0.6
Compound (SMILES): NC1CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: SOYJTCRGELSHIV-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta recombinant by radiometric filter binding assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 217.28, ALogP 0.89, HBA 4, HBD 2, PSA 70.83, QED 0.74
Compound (SMILES): C[C@@H](N)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)O
InChIKey: FDZZAHRXYPSMJH-GXSJLCMTSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of ACE2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 271.25, ALogP 1.5, HBA 3, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): CCCN1C(=O)c2cccnc2C1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: AVYBVRKSMWGVLD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Sar1,Ile8-Ang2 from AT1 receptor in Wistar rat hepatic membrane
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 410.48, ALogP 4.08, HBA 5, HBD 1, PSA 87.66, QED 0.52
Compound (SMILES): CCCCn1c2ncccc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: NEJFAMVNQNXGLG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Sar1,Ile8-Ang2 from AT1 receptor in Wistar rat hepatic membrane
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 425.5, ALogP 3.89, HBA 7, HBD 1, PSA 94.28, QED 0.43
Compound (SMILES): CCCCn1c(=O)c2ccc(N3CCOCC3)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: YQYMBDUFJLSKMW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Sar1,Ile8-Ang2 from AT1 receptor in Wistar rat hepatic membrane
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 510.6, ALogP 3.73, HBA 9, HBD 1, PSA 106.75, QED 0.34
Compound (SMILES): O=C(Nc1cc(Br)c(O)c(Br)c1)C(=O)Nc1cc(Br)c(O)c(Br)c1
InChIKey: QIRSHWDRQURIFN-UHFFFAOYSA-N
Target: RmtA (SINGLE PROTEIN), Emericella nidulans
UniProt: Q5VLE3
Assay: Inhibition of Aspergillus nidulans RmtA
Measurement: IC50 = 32600 nM (pChEMBL 4.489999771118164)
Descriptors: MW 587.84, ALogP 4.73, HBA 4, HBD 4, PSA 98.66, QED 0.3
Compound (SMILES): COc1ccc(CCNC(=O)CN(CC(=O)N[C@H]2C[C@@H]2c2ccccc2)C(=O)Cn2c(C(=O)N[C@H]3CCCC[C@@H]3NC(=O)c3cc4ccccc4n3CC(=O)N(CC(=O)NCCc3ccc(OC)cc3)CC(=O)N[C@@H]3C[C@H]3c3ccccc3)cc3ccccc32)cc1
InChIKey: YTEIZMXKEXGRIQ-YFSLEFCRSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum recombinant BoNT/A light chain toxin expressed in Escherichia coli by FRET assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 1243.48
Compound (SMILES): COC(=O)c1cc2c3c(ccc2[nH]1)N(C(=O)c1nc2ccc(NC(=O)c4cc(NC(=O)OC(C)(C)C)cs4)cc2o1)CC3
InChIKey: YPLQZIMZZUUUAE-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum recombinant BoNT/A light chain toxin expressed in Escherichia coli by FRET assay
Measurement: IC50 = 46200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 601.64, ALogP 5.96, HBA 9, HBD 3, PSA 155.86, QED 0.21
Compound (SMILES): CN1CCN(C(=O)COc2ccc(-c3nc4ccccc4s3)cc2)CC1
InChIKey: NYXUKPHUZOEPNR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 367.47, ALogP 3.12, HBA 5, HBD 0, PSA 45.67, QED 0.71
Compound (SMILES): O=c1c2ccccc2cnn1-c1nc2ccccc2s1
InChIKey: XAVNIJZYVBDIPG-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by PK-Light assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 279.32, ALogP 3, HBA 5, HBD 0, PSA 47.78, QED 0.54
Compound (SMILES): Cc1ccc(NC2=NC(=O)/C(=C/c3cccc(O)c3)S2)c(Cl)c1
InChIKey: BDKFFRYDVRAWNW-DHDCSXOGSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Activation of human recombinant Rnase L assessed as cleavage of FRET RNA probe
Measurement: EC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 344.82, ALogP 4.44, HBA 4, HBD 2, PSA 61.69, QED 0.79
Compound (SMILES): O=c1[nH]c(-c2cccc(O)c2)nc2sc3c(c12)CCCC3
InChIKey: YEBWEMIJOWUBEM-UHFFFAOYSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Activation of human recombinant Rnase L assessed as cleavage of FRET RNA probe
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 298.37, ALogP 3.24, HBA 4, HBD 2, PSA 65.98, QED 0.72
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C[C@H](O)CC[C@]4(C)C3C(=C)C[C@@]21CC
InChIKey: KHSTYBRWOBUUEM-VBIOGVOVSA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin
Measurement: Kd = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 340.51, ALogP 4.23, HBA 2, HBD 2, PSA 40.46, QED 0.55
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@]4(C)C3C(=C)C[C@@]21CC
InChIKey: KHSTYBRWOBUUEM-SGCZUILESA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin
Measurement: Kd = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 340.51, ALogP 4.23, HBA 2, HBD 2, PSA 40.46, QED 0.55
Compound (SMILES): CC(C)(C)CNc1nc(C#N)ncc1C#CCN1CCN(S(=O)(=O)CCCCl)CC1
InChIKey: UEYQVOFQELMNBH-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 453.01, ALogP 1.73, HBA 7, HBD 1, PSA 102.22, QED 0.5
Compound (SMILES): O=C(O)CN1C(=O)[C@]2(CC(=O)N(Cc3ccccc3F)C2=O)c2cc(Cl)ccc21
InChIKey: SKLDVYDFQCXARY-FQEVSTJZSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: Ki = 926 nM (pChEMBL 6.03000020980835)
Descriptors: MW 416.79, ALogP 2.11, HBA 4, HBD 1, PSA 94.99, QED 0.61
Compound (SMILES): CCN(C)CCOc1ccc2c(-c3c(-c4ccccn4)nn4c3CCC4)ccnc2c1
InChIKey: SKDXNKDCRIQAKF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta type receptor 1 ALK5 (T204D) expressed in Sf9 cells
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 413.53, ALogP 4.44, HBA 6, HBD 0, PSA 56.07, QED 0.45
Compound (SMILES): O=C(O)CN1C(=O)[C@@]2(CC(=O)N(Cc3ccccc3F)C2=O)c2cc(Cl)ccc21
InChIKey: SKLDVYDFQCXARY-HXUWFJFHSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 416.79, ALogP 2.11, HBA 4, HBD 1, PSA 94.99, QED 0.61
Compound (SMILES): ClCCOc1ccc2c(-c3c(-c4ccccn4)nn4c3CCC4)ccnc2c1
InChIKey: PEZARNZQVWOQOM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta type receptor 1 ALK5 (T204D) expressed in Sf9 cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 390.87, ALogP 4.72, HBA 5, HBD 0, PSA 52.83, QED 0.46
Compound (SMILES): CN(C)CCOc1ccc2c(-c3c(-c4ccccn4)nn4c3CCC4)ccnc2c1
InChIKey: ZJSRFPPWMSAHCM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta type receptor 1 ALK5 (T204D) expressed in Sf9 cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 399.5, ALogP 4.05, HBA 6, HBD 0, PSA 56.07, QED 0.49
Compound (SMILES): COCCOCN1C(=O)CC2(C1=O)C(=O)N(CC(=O)O)c1ccc(F)cc12
InChIKey: PYTDDVUQGRSZEA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: Ki = 3829 nM (pChEMBL 5.420000076293945)
Descriptors: MW 380.33, ALogP -0.13, HBA 6, HBD 1, PSA 113.45, QED 0.4
Compound (SMILES): COc1ccc(CN2C(=O)CC3(C2=O)C(=O)N(CC(=O)O)c2ccc(Cl)cc23)cc1F
InChIKey: GKGDSCNLTJTSRM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 446.82, ALogP 2.12, HBA 5, HBD 1, PSA 104.22, QED 0.56
Compound (SMILES): CN(C)C(=O)CN1C(=O)CC2(C1=O)C(=O)N(CC(=O)O)c1ccc(F)cc12
InChIKey: TVDSETSQYKETRP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.33, ALogP -0.66, HBA 5, HBD 1, PSA 115.3, QED 0.55
Compound (SMILES): CN(C)C(=O)CN1C(=O)CC2(C1=O)C(=O)N(CC(=O)O)c1ccc(Cl)cc12
InChIKey: JNYGQYCAWQXCQL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: Ki = 4669 nM (pChEMBL 5.329999923706055)
Descriptors: MW 393.78, ALogP -0.14, HBA 5, HBD 1, PSA 115.3, QED 0.56
Compound (SMILES): COc1ccc2c(c1)C1(CC(=O)N(Cc3ccccc3)C1=O)C(=O)N2CC(=O)O
InChIKey: GNNMQIXVBVKSKB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: Ki = 2741 nM (pChEMBL 5.559999942779541)
Descriptors: MW 394.38, ALogP 1.32, HBA 5, HBD 1, PSA 104.22, QED 0.61
Compound (SMILES): CS(=O)(=O)N1CCC(C(=O)N2CCC(Cc3ccccc3)CC2)CC1
InChIKey: GAHWSTZNKNYMGF-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 364.51, ALogP 2.14, HBA 3, HBD 0, PSA 57.69, QED 0.82
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CNC(=O)[C@@H](N)C(C)C)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: IPUNAMAJBDSPMS-AHFGPNKOSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in HEK293 cells
Measurement: Ki = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 788.95, ALogP 1.44, HBA 9, HBD 8, PSA 248.94, QED 0.08
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2ccc(C)cc2)=C(C#N)C1c1ccco1
InChIKey: SYLYMTXJTLMWLY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of cruzain
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 499.59, ALogP 5.36, HBA 7, HBD 2, PSA 104.36, QED 0.4
Compound (SMILES): NCC1CCN(c2ncnc3[nH]ncc23)CC1
InChIKey: BZWCENMBYSCZEW-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta recombinant by radiometric filter binding assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 232.29, ALogP 0.53, HBA 5, HBD 2, PSA 83.72, QED 0.79
Compound (SMILES): Cc1nc2c(N3CCC(N)CC3)ncnc2[nH]1
InChIKey: VNNDRKUYJKCTAU-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta recombinant by radiometric filter binding assay
Measurement: IC50 = 110000 nM (pChEMBL 3.9600000381469727)
Descriptors: MW 232.29, ALogP 0.59, HBA 5, HBD 2, PSA 83.72, QED 0.75
Compound (SMILES): NC1CCN(c2ncnc3[nH]ncc23)CC1
InChIKey: CFHQYSKGGQEOCZ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta recombinant by radiometric filter binding assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 218.26, ALogP 0.28, HBA 5, HBD 2, PSA 83.72, QED 0.72
Compound (SMILES): CCOC(=O)SC1=N/C(=C/c2ccc(N(C)C)cc2)C(=O)S1
InChIKey: WNEGJFXAROHZJG-FMIVXFBMSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of cruzain
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 336.44, ALogP 3.61, HBA 7, HBD 0, PSA 58.97, QED 0.62
Compound (SMILES): CCCCn1c(=O)c2ccc(NC)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: CNYVHWIEPZCCRX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Sar1,Ile8-Ang2 from AT1 receptor in Wistar rat hepatic membrane
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 454.54, ALogP 3.94, HBA 8, HBD 2, PSA 106.31, QED 0.37
Compound (SMILES): CCCCn1c(=O)c2ccc(OC)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: YJVNUQUHBWRFGG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Sar1,Ile8-Ang2 from AT1 receptor in Wistar rat hepatic membrane
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 455.52, ALogP 3.9, HBA 8, HBD 1, PSA 103.51, QED 0.38
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2cc(Br)c(O)c(Br)c2)c1)c1cc(Br)c(O)c(Br)c1
InChIKey: JSYOSYKZEMWCOB-UHFFFAOYSA-N
Target: RmtA (SINGLE PROTEIN), Emericella nidulans
UniProt: Q5VLE3
Assay: Inhibition of Aspergillus nidulans RmtA
Measurement: IC50 = 61400 nM (pChEMBL 4.210000038146973)
Descriptors: MW 663.94, ALogP 6.65, HBA 4, HBD 4, PSA 98.66, QED 0.25
Compound (SMILES): CCCCn1c(=O)c2cc(Cl)cnc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: TUEKJIBMPXTDMM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Sar1,Ile8-Ang2 from AT1 receptor in Wistar rat hepatic membrane
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 459.94, ALogP 4.55, HBA 7, HBD 1, PSA 94.28, QED 0.39
Compound (SMILES): O=C(NCCCNC(=O)c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1
InChIKey: UZGDREGKIURLNJ-UHFFFAOYSA-N
Target: RmtA (SINGLE PROTEIN), Emericella nidulans
UniProt: Q5VLE3
Assay: Inhibition of Aspergillus nidulans RmtA
Measurement: IC50 = 75400 nM (pChEMBL 4.119999885559082)
Descriptors: MW 629.93, ALogP 4.7, HBA 4, HBD 4, PSA 98.66, QED 0.35
Compound (SMILES): COc1cccc(CCNC(=O)CN(CC(=O)NC2CCCc3ccccc32)C(=O)Cn2c(C(=O)N[C@H]3CCCC[C@@H]3NC(=O)c3cc4ccccc4n3CC(=O)N(CC(=O)NCCc3cccc(OC)c3)CC(=O)NC3CCCc4ccccc43)cc3ccccc32)c1
InChIKey: RTRSXUBINBYSBH-HIOJUVKOSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum recombinant BoNT/A light chain toxin expressed in Escherichia coli by FRET assay
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 1271.53
Compound (SMILES): O=C(NCCNC(=O)c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1
InChIKey: SRRSGUYSCCUFOJ-UHFFFAOYSA-N
Target: RmtA (SINGLE PROTEIN), Emericella nidulans
UniProt: Q5VLE3
Assay: Inhibition of Aspergillus nidulans RmtA
Measurement: IC50 = 89700 nM (pChEMBL 4.050000190734863)
Descriptors: MW 615.9, ALogP 4.31, HBA 4, HBD 4, PSA 98.66, QED 0.38
Compound (SMILES): CCOc1ccc2nc(NC(=O)c3ccoc3C)sc2c1
InChIKey: CRNZRYXEPNJZIM-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by PK-Light assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 302.36, ALogP 3.85, HBA 5, HBD 1, PSA 64.36, QED 0.79
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccoc3C)sc2c1
InChIKey: ZPAKLFIOMOLZIZ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by PK-Light assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 288.33, ALogP 3.46, HBA 5, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): CCOc1ccc2nc(NC(=O)Nc3cccs3)sc2c1
InChIKey: JBLGCZDPPLPWSW-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by PK-Light assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 319.41, ALogP 4.4, HBA 5, HBD 2, PSA 63.25, QED 0.75
Compound (SMILES): Cc1ccc2nc(NC(=O)c3cccs3)sc2c1
InChIKey: WWHQWVQIQOJOSU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 274.37, ALogP 3.92, HBA 4, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): CN/C(=N\[N+](=O)[O-])NCc1cnc(Cl)s1
InChIKey: PGOOBECODWQEAB-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha8 subunit (SINGLE PROTEIN), Periplaneta americana
UniProt: H6TY12
Assay: Agonist activity at Periplaneta americana (American cockroach) nAChR in terminal abdominal ganglion assessed as assessed as inward current by tight-seal whole cell patch clamp method
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 249.68, ALogP 0.65, HBA 4, HBD 2, PSA 92.45, QED 0.36
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: QBCKOQDWQKSYTC-MYQVESMYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: Inhibition of HIV-1 HXB2 gp41 N-terminal heptad repeat-mediated fusion between infected HL2/3 cells to target TZM-bl cells after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 4445.99
Compound (SMILES): O=[N+]([O-])/N=C1\NCCN1Cc1ccc(Cl)nc1
InChIKey: YWTYJOPNNQFBPC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for nAChR with [3H]-nicotine in rat alpha4 beta2 membranes
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 255.66, ALogP 0.69, HBA 3, HBD 1, PSA 83.66, QED 0.49
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@@H](O)[C@@H]2O
InChIKey: YMCWOAZGWMZGQT-FPNLOETNSA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin
Measurement: Kd = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 304.43, ALogP 2.85, HBA 3, HBD 2, PSA 57.53, QED 0.72
Compound (SMILES): CCN(Cc1ccc(Cl)nc1)/C(=C/[N+](=O)[O-])NC
InChIKey: CFRPSFYHXJZSBI-DHZHZOJOSA-N
Target: Acetylcholine receptor subunit beta-like 2 (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P25162
Assay: Displacement of [3H]IMI from nicotinic acetylcholine receptor in Drosophila melanogaster head membrane after 90 min by filter binding assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 270.72, ALogP 1.85, HBA 5, HBD 1, PSA 71.3, QED 0.49
Compound (SMILES): O=P(O)(O)C(O)(CC1CCCCN1)P(=O)(O)O
InChIKey: GKUBJNUBGKBXKR-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21
Measurement: IC50 = 591.6 nM (pChEMBL 6.230000019073486)
Descriptors: MW 289.16, ALogP -0.48, HBA 4, HBD 6, PSA 147.32, QED 0.38
Compound (SMILES): O=P(O)(O)C(CC1CCCCN1)P(=O)(O)O
InChIKey: TXRLEBBHLXZUOJ-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21
Measurement: IC50 = 869 nM (pChEMBL 6.059999942779541)
Descriptors: MW 273.16, ALogP 0.2, HBA 3, HBD 5, PSA 127.09, QED 0.46
Compound (SMILES): CC(C)Nc1nc(C#C[C@@H](O)c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: YLEPHVZVZULFSJ-VACFCZKPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against Human recombinant Adenosine A1 receptor stably transfected in CHO cells using [3H]CCPA as radioligand
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 439.47, ALogP 0.34, HBA 10, HBD 5, PSA 145.78, QED 0.36
Compound (SMILES): CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1
InChIKey: FDEACFAXFCKCHZ-MOROJQBDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Adenosine A1 receptor mediated negative chronotropic activity in spontaneously beating rat atria
Measurement: EC50 > 1 nM (pChEMBL 9)
Descriptors: MW 388.43, ALogP -0.29, HBA 9, HBD 4, PSA 148.41, QED 0.4
Compound (SMILES): CNc1nc(C#C[C@@H](O)c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: JBOIOQGHPYQVRR-SXOQPLQPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against Human recombinant Adenosine A1 receptor stably transfected in CHO cells using [3H]CCPA as radioligand
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 411.42, ALogP -0.44, HBA 10, HBD 5, PSA 145.78, QED 0.36
Compound (SMILES): c1ccc(-c2n[nH]cc2-c2ccnc3ccccc23)nc1
InChIKey: IBCXZJCWDGCXQT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 272.31, ALogP 3.69, HBA 3, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): CC(C)(C)CNc1nc(C#N)ncc1C#CCn1cnc(Cl)c1Cl
InChIKey: CZDVMEOSWMPNHD-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 363.25, ALogP 3.36, HBA 6, HBD 1, PSA 79.42, QED 0.85
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(CC#Cc3cnc(C#N)nc3NCC(C)(C)C)CC2)cc1
InChIKey: DCWYTBBRZRBYAZ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 482.61, ALogP 2.17, HBA 8, HBD 1, PSA 111.45, QED 0.62
Compound (SMILES): CC(C)(C)CNc1nc(C#N)ncc1C#CCOc1cccnc1
InChIKey: CQKATIOOXAEWAB-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 321.38, ALogP 2.63, HBA 6, HBD 1, PSA 83.72, QED 0.87
Compound (SMILES): O=C(O)CN1C(=O)C2(CC(=O)N(Cc3ccccc3)C2=O)c2cc(Cl)ccc21
InChIKey: ZCDQMYGMUJCSPB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 398.8, ALogP 1.97, HBA 4, HBD 1, PSA 94.99, QED 0.63
Compound (SMILES): O=C(O)CN1C(=O)C2(CC(=O)N(Cc3ccccc3)C2=O)c2cc(F)ccc21
InChIKey: CEMLTHXFJXITGG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: Ki = 712 nM (pChEMBL 6.150000095367432)
Descriptors: MW 382.35, ALogP 1.45, HBA 4, HBD 1, PSA 94.99, QED 0.64
Compound (SMILES): COc1ccc2c3c1O[C@H]1CC=C[C@H]4[C@@H](C2)N(C)CC[C@]314
InChIKey: CYNZTGLNKBWNHM-SCGCMHLBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 283.37, ALogP 2.53, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): CN1CC[C@]23c4c5cccc4O[C@H]2CCC[C@H]3[C@H]1C5
InChIKey: HWXKCCDLLDWFIH-UICACZKSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 255.36, ALogP 2.75, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): O=C(O)COc1ccc(CN(Cc2ccc(-c3csnn3)cc2)S(=O)(=O)c2ccccc2)cc1C(=O)O
InChIKey: VHJHUFQPRSSAOF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 539.59, ALogP 3.76, HBA 8, HBD 2, PSA 146.99, QED 0.29
Compound (SMILES): CCCC12CN(C(=O)c3ccc(OC)cc3)CC(C)(CN(C(=O)c3ccc(OC)cc3)C1)C2=O
InChIKey: AJORMCDAWCBWEW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 464.56, ALogP 3.68, HBA 5, HBD 0, PSA 76.15, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CN)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: CDLJXXKSZOGIPE-PTQLHCGHSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in HEK293 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 788.95, ALogP 1.44, HBA 9, HBD 8, PSA 248.94, QED 0.08
Compound (SMILES): NC1CCN(c2ncnc3[nH]cnc23)CC1
InChIKey: HPTRRFNSSSRNEL-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta recombinant by radiometric filter binding assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 218.26, ALogP 0.28, HBA 5, HBD 2, PSA 83.72, QED 0.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CN)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: CDLJXXKSZOGIPE-YGKFCERESA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in HEK293 cells
Measurement: Ki = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 788.95, ALogP 1.44, HBA 9, HBD 8, PSA 248.94, QED 0.08
Compound (SMILES): CCCCn1c(=O)c2cc(F)cnc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: HHWOGTSOLUKYML-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Sar1,Ile8-Ang2 from AT1 receptor in Wistar rat hepatic membrane
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 443.49, ALogP 4.03, HBA 7, HBD 1, PSA 94.28, QED 0.41