lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)Nc1nnc(C(F)(F)F)s1
InChIKey: OACDKBCLUXHEPC-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of truncated human cloned membrane-associated carbonic anhydrase 4 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 248.21, ALogP 0.17, HBA 5, HBD 2, PSA 97.97, QED 0.78
Compound (SMILES): CSc1nnc(NS(N)(=O)=O)s1
InChIKey: AJEMPSSJQSOJKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of truncated human cloned membrane-associated carbonic anhydrase 4 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 226.31, ALogP -0.12, HBA 6, HBD 2, PSA 97.97, QED 0.7
Compound (SMILES): CCSc1nnc(NS(N)(=O)=O)s1
InChIKey: CHUOTDNKSODBJL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of truncated human cloned membrane-associated carbonic anhydrase 4 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7580 nM (pChEMBL 5.119999885559082)
Descriptors: MW 240.34, ALogP 0.27, HBA 6, HBD 2, PSA 97.97, QED 0.74
Compound (SMILES): NS(=O)(=O)Nc1nnc(-c2ccccc2)s1
InChIKey: AYAZOMSTWAJWHN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of truncated human cloned membrane-associated carbonic anhydrase 4 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 5540 nM (pChEMBL 5.260000228881836)
Descriptors: MW 256.31, ALogP 0.82, HBA 5, HBD 2, PSA 97.97, QED 0.85
Compound (SMILES): COc1ccc(-c2nnc(NS(N)(=O)=O)s2)cc1
InChIKey: QSHUVOXSBUMLSD-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of truncated human cloned membrane-associated carbonic anhydrase 4 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8760 nM (pChEMBL 5.059999942779541)
Descriptors: MW 286.34, ALogP 0.83, HBA 6, HBD 2, PSA 107.2, QED 0.87
Compound (SMILES): CCCC[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cc(C)cc1C)C(=O)O
InChIKey: XPIDIBFCJYTFNR-QFIPXVFZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 461.56, ALogP 5.78, HBA 3, HBD 4, PSA 107.53, QED 0.34
Compound (SMILES): COc1ccc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIKey: MFIHSKBTNZNJIK-RZTYQLBFSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 416.47, ALogP 3.8, HBA 7, HBD 0, PSA 64.61, QED 0.68
Compound (SMILES): COCc1c(Cl)ccc2c1CC[C@H]2c1ncc[nH]1
InChIKey: CMNAOKMSNCWOHS-LLVKDONJSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 262.74, ALogP 3.29, HBA 2, HBD 1, PSA 37.91, QED 0.92
Compound (SMILES): NS(=O)(=O)Nc1nnc(-c2ccc(Br)cc2)s1
InChIKey: VSZGEYZPVJRSPX-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of truncated human cloned membrane-associated carbonic anhydrase 4 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 10050 nM (pChEMBL 5)
Descriptors: MW 335.21, ALogP 1.58, HBA 5, HBD 2, PSA 97.97, QED 0.89
Compound (SMILES): CS(=O)(=O)c1nnc(NS(N)(=O)=O)s1
InChIKey: JWUGIVSQNVELBH-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of truncated human cloned membrane-associated carbonic anhydrase 4 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 258.31, ALogP -1.44, HBA 7, HBD 2, PSA 132.11, QED 0.68
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@@H](CCC(C)C)C(=O)O)c(C)c1
InChIKey: YCAVDJDBHPHXEP-QHCPKHFHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 475.59, ALogP 6.03, HBA 3, HBD 4, PSA 107.53, QED 0.32
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@@H](CCC(C)(C)C)C(=O)O)c(C)c1
InChIKey: XBFMTTUCRNKMFV-QHCPKHFHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 489.62, ALogP 6.42, HBA 3, HBD 4, PSA 107.53, QED 0.31
Compound (SMILES): CCOC[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cc(C)cc1C)C(=O)O
InChIKey: SAKQSQBEWSFYSX-QFIPXVFZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 463.53, ALogP 4.63, HBA 4, HBD 4, PSA 116.76, QED 0.39
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@@H](COC(C)C)C(=O)O)c(C)c1
InChIKey: QTDVWQHIDOETGM-QHCPKHFHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 477.56, ALogP 5.02, HBA 4, HBD 4, PSA 116.76, QED 0.36
Compound (SMILES): COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(N)=O)s3)c2cc1OC
InChIKey: JSKUWFIZUALZLX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR1beta (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 477.46, ALogP 4.8, HBA 7, HBD 1, PSA 88.6, QED 0.41
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCCN(C(=O)c2cccc(C(=O)O)c2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: CFKDWPLLCUHAFY-UNTBIKODSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 4265 nM (pChEMBL 5.369999885559082)
Descriptors: MW 463.46, ALogP 2.44, HBA 4, HBD 2, PSA 103.94, QED 0.64
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCCN(C(=O)c2cncc(C(=O)O)c2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: MNUKWALOSWLURG-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 18197 nM (pChEMBL 4.739999771118164)
Descriptors: MW 464.44, ALogP 1.83, HBA 5, HBD 2, PSA 116.83, QED 0.63
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@@H](COC(C)(C)C)C(=O)O)c(C)c1
InChIKey: AXPIVZSOTIKADO-QHCPKHFHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 491.59, ALogP 5.41, HBA 4, HBD 4, PSA 116.76, QED 0.35
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@@H](COCC(C)(C)C)C(=O)O)c(C)c1
InChIKey: QVJHMRWWDUKACM-DEOSSOPVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 505.62, ALogP 5.65, HBA 4, HBD 4, PSA 116.76, QED 0.32
Compound (SMILES): CCCCOC[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cc(C)cc1C)C(=O)O
InChIKey: GQUSZXYYGWDYMM-DEOSSOPVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 491.59, ALogP 5.41, HBA 4, HBD 4, PSA 116.76, QED 0.28
Compound (SMILES): CO[C@H](C)[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cc(C)cc1C)C(=O)O
InChIKey: ZOGQVDNJFFFWNX-HXOBKFHXSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 463.53, ALogP 4.63, HBA 4, HBD 4, PSA 116.76, QED 0.41
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)C)c(C)c1
InChIKey: PKRTXXSIBBFUMG-CLOONOSVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 491.59, ALogP 5.41, HBA 4, HBD 4, PSA 116.76, QED 0.34
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(C)c1
InChIKey: SIVVDUDKHBTSKI-CLOONOSVSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of liver glycogen phosphorylase A in human HepG2 cells assessed as inhibition of forskolin-induced glucogenolysis
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 505.62, ALogP 5.8, HBA 4, HBD 4, PSA 116.76, QED 0.32
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC2CCC2)c(C)c1
InChIKey: VFXCDESXOOWVLU-BCHFMIIMSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 503.6, ALogP 5.55, HBA 4, HBD 4, PSA 116.76, QED 0.32
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC2(C)CCCC2)c(C)c1
InChIKey: RIGBHLHCQZPKQJ-ZBLYBZFDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 7230 nM (pChEMBL 5.139999866485596)
Descriptors: MW 531.65, ALogP 6.33, HBA 4, HBD 4, PSA 116.76, QED 0.27
Compound (SMILES): Cc1nc2ccccc2nc1N/N=C/c1ccc(O)cc1
InChIKey: WDPUHMPVZBSBGB-LICLKQGHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 278.31, ALogP 3.09, HBA 5, HBD 2, PSA 70.4, QED 0.57
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O)O)[C@@H](C)OCc2ccccc2)c(C)c1
InChIKey: DYEXJFHQBKUQNA-MNNSJKJDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 539.63, ALogP 6.2, HBA 4, HBD 4, PSA 116.76, QED 0.2
Compound (SMILES): CC[C@@H](OCc1ccccc1)[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cc(C)cc1C)C(=O)O
InChIKey: BEYABHAZRRWMOS-DGPALRBDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 553.66, ALogP 6.59, HBA 4, HBD 4, PSA 116.76, QED 0.18
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O)O)[C@@H](CC(C)C)OCc2ccccc2)c(C)c1
InChIKey: QJRLNLGIDHDESH-BHYZAODMSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 581.71, ALogP 7.22, HBA 4, HBD 4, PSA 116.76, QED 0.15
Compound (SMILES): Cc1cc(C(=O)N(CC2CC2)CC2CCCO2)ccc1-c1ccccc1
InChIKey: HDBSZQAXQQMBHC-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]oxytocin from human vasopressin V1a receptor expressed in CHO cells by filtration binding assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 349.47, ALogP 4.69, HBA 2, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): Nc1nnc2c3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6n[nH]c(-c7ccccn7)n6)CC5)cc4)nc3ccn12
InChIKey: UVESBJXBNNCHGR-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 by cell based assay
Measurement: IC50 = 47.7 nM (pChEMBL 7.320000171661377)
Descriptors: MW 578.68, ALogP 5.75, HBA 9, HBD 2, PSA 126.8, QED 0.26
Compound (SMILES): Oc1nnc2c3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6n[nH]c(-c7ccccn7)n6)CC5)cc4)nc3ccn12
InChIKey: QZAVQVPYZPNEQB-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 by cell based assay
Measurement: IC50 = 167.7 nM (pChEMBL 6.78000020980835)
Descriptors: MW 579.67, ALogP 5.88, HBA 9, HBD 2, PSA 121.01, QED 0.25
Compound (SMILES): Sc1nnc2c3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6n[nH]c(-c7ccccn7)n6)CC5)cc4)nc3ccn12
InChIKey: QURASFLBSZXYIT-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by cell based assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 595.74, ALogP 6.46, HBA 9, HBD 2, PSA 100.78, QED 0.21
Compound (SMILES): NC(=O)Nc1nnc2c3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6n[nH]c(-c7ccccn7)n6)CC5)cc4)nc3ccn12
InChIKey: YTZVNXUWNDRIBW-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by cell based assay
Measurement: IC50 = 265.5 nM (pChEMBL 6.579999923706055)
Descriptors: MW 621.71, ALogP 5.66, HBA 9, HBD 3, PSA 155.9, QED 0.21
Compound (SMILES): c1ccc(-c2cc3c(ccn4cnnc34)nc2-c2ccc(CN3CCC(c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1
InChIKey: CQWLALVPQNJOGT-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 by cell based assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 563.67, ALogP 6.17, HBA 8, HBD 1, PSA 100.78, QED 0.26
Compound (SMILES): Cc1nnc2c3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6n[nH]c(-c7ccccn7)n6)CC5)cc4)nc3ccn12
InChIKey: LTQUYIDRVVZZIM-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 by cell based assay
Measurement: IC50 = 176.5 nM (pChEMBL 6.75)
Descriptors: MW 577.7, ALogP 6.48, HBA 8, HBD 1, PSA 100.78, QED 0.24
Compound (SMILES): ClCc1nnc2c3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6n[nH]c(-c7ccccn7)n6)CC5)cc4)nc3ccn12
InChIKey: LYZNFELLVFJDML-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 by cell based assay
Measurement: IC50 = 483.3 nM (pChEMBL 6.320000171661377)
Descriptors: MW 612.14, ALogP 6.91, HBA 8, HBD 1, PSA 100.78, QED 0.2
Compound (SMILES): CN1CCN(Cc2nnc3c4cc(-c5ccccc5)c(-c5ccc(CN6CCC(c7n[nH]c(-c8ccccn8)n7)CC6)cc5)nc4ccn23)CC1
InChIKey: RZYIGEQNJODIFX-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by cell based assay
Measurement: IC50 = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 675.84, ALogP 5.92, HBA 10, HBD 1, PSA 107.26, QED 0.21
Compound (SMILES): OCCNCc1nnc2c3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6n[nH]c(-c7ccccn7)n6)CC5)cc4)nc3ccn12
InChIKey: VAUFUYIXMLRDFA-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by cell based assay
Measurement: IC50 = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 636.76, ALogP 5.25, HBA 10, HBD 3, PSA 133.04, QED 0.17
Compound (SMILES): Nc1nnc2c3cc(-c4ccccc4)c(-c4ccc(CN5CCC(n6cnc(-c7ccccn7)c6)CC5)cc4)nc3ccn12
InChIKey: SOQCDPYLBRSPBU-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of human cloned Akt2 expressed in Drosophila S2 cells by HTRF assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 577.7, ALogP 6.29, HBA 9, HBD 1, PSA 103.05, QED 0.25
Compound (SMILES): COc1cc(O)ccc1-c1ccc2c(-c3nc4c(N5CCN(C)CC5)cccc4[nH]3)n[nH]c2c1
InChIKey: RQXOBAMSPDGWSL-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2 expressed in baculovirus infected Sf9 insect cells/full length recombinant truncated cyclin A expressed in Escherichia coli using retinoblastoma (386 to 928 residues) as substrate after 20 mins by [32P]ATP based scintillation counting analysis
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 454.53, ALogP 4.24, HBA 6, HBD 3, PSA 93.3, QED 0.38
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c(C(N)=O)c(O)cc(O)c3[C@]2(C)C1=O
InChIKey: GEWLYFZWVLXQME-MRXNPFEDSA-N
Target: Protein kinase C-like 1 (SINGLE PROTEIN), Candida albicans
UniProt: P43057
Assay: Inhibition of Candida albicans Pkc1 expressed in insect Sf9 cells by scintillation proximity assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 331.28, ALogP 0.71, HBA 7, HBD 4, PSA 147.15, QED 0.58
Compound (SMILES): N[C@@H](COC(c1cccc(F)c1)c1ccccc1OCc1ccccc1)C(=O)O
InChIKey: ADUSZEGHFWRTQS-AIBWNMTMSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT-2 expressed in HEK293 cells assessed as reduction in [3H]-glycine uptake preincubated for 30 mins followed by 3H]-glycine addition measured after 30 mins by liquid scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 395.43, ALogP 3.92, HBA 4, HBD 2, PSA 81.78, QED 0.57
Compound (SMILES): Nc1ncc(NC(=O)c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2Cl)cc1Cl
InChIKey: CJXUHPRULWSPBE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length His-tagged human B-Raf V600E mutant expressed in insect cells by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 469.25, ALogP 5.49, HBA 4, HBD 3, PSA 97.11, QED 0.47
Compound (SMILES): O=C(Nc1ccccc1)[C@]12C[C@H]1/C(=N\O)c1ccccc1O2
InChIKey: FPXPIEZPAXSELW-RGNAGUPPSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Activity at human mGluR4 expressed in CHO coexpressing Gqi5 assessed as potentiation of glutamate-induced calcium flux by fluorescence assay
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 294.31, ALogP 2.65, HBA 4, HBD 2, PSA 70.92, QED 0.66
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)N1CCn2nc(C(F)(F)F)nc2C1.O=C(O)C(F)(F)F
InChIKey: OSHGZMBDFPBZOR-ACMTZBLWSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 399.38, ALogP 0.26, HBA 7, HBD 1, PSA 121.14, QED 0.78
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)N1CCn2cc(C(F)(F)F)nc2C1.O=C(O)C(F)(F)F
InChIKey: VRWKGLVKDGJMNK-FXMYHANSSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 398.39, ALogP 0.87, HBA 6, HBD 1, PSA 108.25, QED 0.81
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)N1CCCC1.O=C(O)C(F)(F)F
InChIKey: SLLYDFOFQIZYIB-FXMYHANSSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 278.36, ALogP 0.23, HBA 4, HBD 1, PSA 90.43, QED 0.8
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)N1CCSC1.O=C(O)C(F)(F)F
InChIKey: BAVYYROUIZXLMI-ACMTZBLWSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 296.4, ALogP 0.14, HBA 5, HBD 1, PSA 90.43, QED 0.8
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc([125I])c2)N=C(c2ccccc2)c2ccccc21
InChIKey: VLKJKVMACAESPP-MRDSYVANSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity to human CCK2 receptor expressed in CHO cell membrane by saturation binding assay
Measurement: Kd = 2.951 nM (pChEMBL 8.529999732971191)
Descriptors: MW 510.34, ALogP 4.25, HBA 3, HBD 2, PSA 73.8, QED 0.52
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)Nc2cccc([125I])c2)N=C(c2ccccc2)c2ccccc21
InChIKey: VLKJKVMACAESPP-BHHOHBANSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I](S)-1-(3-iodophenyl)-3-(1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)urea from human CCK1 receptor expressed in CHO cells by gamma spectrometry
Measurement: Ki = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 510.34, ALogP 4.25, HBA 3, HBD 2, PSA 73.8, QED 0.52
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1ccc(Cl)cc1F
InChIKey: WITPTHRZRMCSGS-VNUWRVCDSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 199.66, ALogP 2.54, HBA 1, HBD 1, PSA 26.02, QED 0.78
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1ccc(F)cc1Cl
InChIKey: MSSKZLHARRXFKT-VNUWRVCDSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 199.66, ALogP 2.54, HBA 1, HBD 1, PSA 26.02, QED 0.78
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1cccc(Cl)c1Cl
InChIKey: WANXSJZUKXJLEY-HNJRQZNRSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 216.11, ALogP 3.06, HBA 1, HBD 1, PSA 26.02, QED 0.81
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1ccc(Cl)cc1Cl
InChIKey: OMPRMNLJCKYRLI-VNUWRVCDSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 216.11, ALogP 3.06, HBA 1, HBD 1, PSA 26.02, QED 0.81
Compound (SMILES): Cc1cc([C@H]2C[C@@H]2CN)ccc1F.Cl
InChIKey: OURNLOXGBUQXDQ-DHTOPLTISA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 179.24, ALogP 2.2, HBA 1, HBD 1, PSA 26.02, QED 0.74
Compound (SMILES): Cc1cccc(Cl)c1[C@H]1C[C@@H]1CN.Cl
InChIKey: OPJBTTOGYLUOHP-RJUBDTSPSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 195.69, ALogP 2.71, HBA 1, HBD 1, PSA 26.02, QED 0.77
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]2CN)c(Br)c1.Cl
InChIKey: MZHBKCSRGMUWGL-SCYNACPDSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 240.14, ALogP 2.82, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): Cc1cccc([C@H]2C[C@@H]2CN)c1C.Cl
InChIKey: MBQPQFSLQHVEHH-IYJPBCIQSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 175.27, ALogP 2.37, HBA 1, HBD 1, PSA 26.02, QED 0.73
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]2CN)cc1C.Cl
InChIKey: GOMXRULDHAGFRS-MNMPKAIFSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 175.27, ALogP 2.37, HBA 1, HBD 1, PSA 26.02, QED 0.73
Compound (SMILES): CSc1ccc(N(C)c2nc(C)nc3ccccc23)cc1
InChIKey: DUEOFWOYVUMCKC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta in human SH-SY5Y cells preincubated for 60 mins followed by PDGF stimulation and measured after 10 mins by ELISA
Measurement: IC50 = 231.5 nM (pChEMBL 6.630000114440918)
Descriptors: MW 295.41, ALogP 4.43, HBA 4, HBD 0, PSA 29.02, QED 0.67
Compound (SMILES): O=c1c(Cc2ccc(-c3ccccc3)cc2)c(-c2ccc(O)cc2)oc2cc(O)c(O)cc12
InChIKey: STHKIFKPJCKJAJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human cloned PTP1B expressed in Escherichia coli TB1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 436.46, ALogP 5.83, HBA 5, HBD 3, PSA 90.9, QED 0.31
Compound (SMILES): Oc1ccc(-c2ccccc2)c(O)c1
InChIKey: LYXCJGJSIWFKHZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate preincubated for 15 mins
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 186.21, ALogP 2.76, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): CC(=O)O.NS(=O)(=O)c1ccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc1
InChIKey: GHXINAYGWMDMBQ-UQIIZPHYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-galactosidase based whole cell assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 494.65, ALogP 2.75, HBA 7, HBD 5, PSA 142.11, QED 0.21
Compound (SMILES): CC(=O)O.CNS(=O)(=O)c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: ABPYSEKSOMBXAZ-SNYZSRNZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-galactosidase based whole cell assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 508.68, ALogP 3.02, HBA 7, HBD 5, PSA 128.12, QED 0.2
Compound (SMILES): CC(=O)O.CN(C)S(=O)(=O)c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: TXVUSAOBBALKPN-YCBFMBTMSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-galactosidase based whole cell assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 522.71, ALogP 3.36, HBA 7, HBD 4, PSA 119.33, QED 0.22
Compound (SMILES): CC(=O)O.O=S(=O)(NC1CCCCC1)c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: BKRQPAVUGJZATC-YNMZEGNTSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-galactosidase based whole cell assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 576.8, ALogP 4.72, HBA 7, HBD 5, PSA 128.12, QED 0.15
Compound (SMILES): CC(=O)O.O=S(=O)(c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1)N1CCCCC1
InChIKey: ASGWGXWBDRYNIF-CZCBIWLKSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-galactosidase based whole cell assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 562.77, ALogP 4.28, HBA 7, HBD 4, PSA 119.33, QED 0.2
Compound (SMILES): CC(=O)O.O=S(=O)(c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1)N1CCOCC1
InChIKey: LXBXMZRUYAZNDE-JMAPEOGHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-galactosidase based whole cell assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 564.75, ALogP 3.13, HBA 8, HBD 4, PSA 128.56, QED 0.2
Compound (SMILES): COC[C@H]1CCCN1C(=O)CC[C@H](N)C(=O)N1CCC[C@H]1C#N.O=C(O)C(F)(F)F
InChIKey: VMKGGCVYLFRZCX-VDTKTRGNSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 322.41, ALogP 0.25, HBA 5, HBD 1, PSA 99.66, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1)Nc1nnc(-c2cccs2)s1
InChIKey: COFDIHZDVVMZPB-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 302.38, ALogP 3.91, HBA 5, HBD 2, PSA 66.91, QED 0.77
Compound (SMILES): O=C(Nc1ccc2oc(=O)ccc2c1)c1ccc(-c2cccc(Cl)c2)o1
InChIKey: ULOPTMHLYHSKIY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 365.77, ALogP 4.96, HBA 4, HBD 1, PSA 72.45, QED 0.52
Compound (SMILES): COc1cc(O)cc(CCc2cccc(O)c2)c1
InChIKey: VYQXIUVIYICVCM-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Modulation of GABAA alpha2beta2gamma2S receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as potentiation of EC3 to 10 GABA-induced chloride ion current at holding potential -70 mV by two-microelectrode voltage clamp assay
Measurement: EC50 = 80800 nM (pChEMBL 4.090000152587891)
Descriptors: MW 244.29, ALogP 2.89, HBA 3, HBD 2, PSA 49.69, QED 0.87
Compound (SMILES): Cc1ccc(Cl)c([C@H]2C[C@@H]2CN)c1F.Cl
InChIKey: QVXXZFJRKGZBMX-WLYNEOFISA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 213.68, ALogP 2.85, HBA 1, HBD 1, PSA 26.02, QED 0.8
Compound (SMILES): O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1cccnc1
InChIKey: PYVJEAZDEZTGIS-UBKPWBPPSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 415.04, ALogP 2.78, HBA 5, HBD 3, PSA 94.81, QED 0.53
Compound (SMILES): CC(=O)O.NS(=O)(=O)c1cccc(CCCCOCCCCCCNC[C@@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: XKFYLGKZHGAFOU-VQIWEWKSSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-galactosidase based whole cell assay
Measurement: EC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 494.65, ALogP 2.75, HBA 7, HBD 5, PSA 142.11, QED 0.21
Compound (SMILES): NS(=O)(=O)Cc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: ZXQIEANXCQRVSZ-SANMLTNESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-galactosidase based whole cell assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 508.68, ALogP 2.9, HBA 7, HBD 5, PSA 142.11, QED 0.19
Compound (SMILES): NS(=O)(=O)O.NS(=O)(=O)c1cccc(CCCOCCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: SZXXTKLMODFRAG-UQIIZPHYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-galactosidase based whole cell assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 591.75
Compound (SMILES): CC(=O)O.NS(=O)(=O)c1cccc(CCCCCOCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: JPNFPRCTENJMGY-UQIIZPHYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-galactosidase based whole cell assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 494.65, ALogP 2.75, HBA 7, HBD 5, PSA 142.11, QED 0.21
Compound (SMILES): CC(CC(=O)/N=C(\N)NCCCc1c[nH]cn1)c1ccccc1
InChIKey: NTHUVTORAXKPJS-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Activity at human recombinant histamine H2 receptor-Gsalpha fusion protein expressed in Sf9 cells by steady-state GTPase activity assay
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 313.4, ALogP 1.97, HBA 2, HBD 3, PSA 96.16, QED 0.41
Compound (SMILES): N/C(=N\C(=O)Cc1c[nH]c2ccccc12)NCCCc1c[nH]cn1
InChIKey: IACQTGSSMZJQPH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor in guinea pig ileum assessed as inhibition of histamine-induced contractions
Measurement: Kd = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 324.39, ALogP 1.5, HBA 2, HBD 4, PSA 111.95, QED 0.31
Compound (SMILES): N/C(=N\C(=O)CCc1c[nH]c2ccccc12)NCCCc1c[nH]cn1
InChIKey: UZGNSWKIWQZYQQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor in guinea pig ileum assessed as inhibition of histamine-induced contractions
Measurement: Kd = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 338.42, ALogP 1.89, HBA 2, HBD 4, PSA 111.95, QED 0.3
Compound (SMILES): N/C(=N\C(=O)CNC(=O)c1cc2ccccc2[nH]1)NCCCc1c[nH]cn1
InChIKey: PIWSSTXHMGKDJO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4 receptor expressed in insect Sf9 cells co-expressing RGS19 fusion protein and Gialpha2, Gbeta1gamma2 assessed as gamma[32P]GTP binding by liquid scintillation counting
Measurement: EC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 367.41, ALogP 0.68, HBA 3, HBD 5, PSA 141.05, QED 0.24
Compound (SMILES): CC(=O)O.CC(C)NS(=O)(=O)c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: KGLPPDRMRKNOLZ-JCOPYZAKSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-galactosidase based whole cell assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 536.74, ALogP 3.79, HBA 7, HBD 5, PSA 128.12, QED 0.17
Compound (SMILES): CC(=O)O.NS(=O)(=O)c1ccccc1CCCCOCCCCCCNC[C@H](O)c1ccc(O)c(CO)c1
InChIKey: VAIBMXNTQZFQCJ-JIDHJSLPSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-galactosidase based whole cell assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 494.65, ALogP 2.75, HBA 7, HBD 5, PSA 142.11, QED 0.21
Compound (SMILES): NS(=O)(=O)c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1.O=C(O)/C=C/c1ccccc1
InChIKey: YAZYYGDPISTBAK-DTHFRSEHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-galactosidase based whole cell assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 494.65, ALogP 2.75, HBA 7, HBD 5, PSA 142.11, QED 0.21
Compound (SMILES): CC(=O)O.NS(=O)(=O)c1cccc(CCCCCCOCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: XRNFXZGABDPCHY-UQIIZPHYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-galactosidase based whole cell assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 494.65, ALogP 2.75, HBA 7, HBD 5, PSA 142.11, QED 0.21
Compound (SMILES): NS(=O)(=O)c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(NC=O)c2)c1.O=C(O)/C=C/C(=O)O
InChIKey: AIQSQNBXZYYDNO-RHWBLDFMSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-galactosidase based whole cell assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 507.65, ALogP 2.83, HBA 7, HBD 5, PSA 150.98, QED 0.12
Compound (SMILES): CN(CCC(=O)/N=C(\N)NCCCc1c[nH]cn1)C(=O)c1cc2ccccc2[nH]1
InChIKey: HICAAISICQLQCN-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4 receptor expressed in insect Sf9 cells co-expressing RGS19 fusion protein and Gialpha2, Gbeta1gamma2 assessed as gamma[32P]GTP binding by liquid scintillation counting
Measurement: EC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 395.47, ALogP 1.42, HBA 3, HBD 4, PSA 132.26, QED 0.26
Compound (SMILES): N/C(=N\C(=O)CCCNC(=O)c1cc2ccccc2[nH]1)NCCCc1c[nH]cn1
InChIKey: MMZFKVNBNHUWDT-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at histamine H2 receptor in guinea pig atrium assessed as increase in heart rate
Measurement: EC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 395.47, ALogP 1.46, HBA 3, HBD 5, PSA 141.05, QED 0.21
Compound (SMILES): CC(=O)/N=C(\N)NCCCc1c[nH]cn1
InChIKey: PWESNUDCWDBFNS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3 receptor expressed in insect Sf9 cells co-expressing Gialpha2, Gbeta1gamma2 and RGS4 assessed as gamma[32P]GTP binding by liquid scintillation counting
Measurement: EC50 = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 209.25, ALogP -0.21, HBA 2, HBD 3, PSA 96.16, QED 0.36
Compound (SMILES): CCC(=O)/N=C(\N)NCCCc1c[nH]cn1
InChIKey: NDEWHFAPFGGMKU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3 receptor expressed in insect Sf9 cells co-expressing Gialpha2, Gbeta1gamma2 and RGS4 assessed as gamma[32P]GTP binding by liquid scintillation counting
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 223.28, ALogP 0.18, HBA 2, HBD 3, PSA 96.16, QED 0.38
Compound (SMILES): CCCC(=O)/N=C(\N)NCCCc1c[nH]cn1
InChIKey: XVZKDKXYAADAMU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3 receptor expressed in insect Sf9 cells co-expressing Gialpha2, Gbeta1gamma2 and RGS4 assessed as gamma[32P]GTP binding by liquid scintillation counting
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 237.31, ALogP 0.57, HBA 2, HBD 3, PSA 96.16, QED 0.38
Compound (SMILES): COC[C@@H]1CCCN1C(=O)CC[C@H](N)C(=O)N1CCC[C@H]1C#N.O=C(O)C(F)(F)F
InChIKey: VMKGGCVYLFRZCX-JKBZPBJLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 322.41, ALogP 0.25, HBA 5, HBD 1, PSA 99.66, QED 0.76
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)N1CCCCC1.O=C(O)C(F)(F)F
InChIKey: RWZZNMUSAHKFGZ-QNTKWALQSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 292.38, ALogP 0.62, HBA 4, HBD 1, PSA 90.43, QED 0.82
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)N1CCOCC1.O=C(O)C(F)(F)F
InChIKey: WCYTYWHNPGZXLI-FXMYHANSSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 294.36, ALogP -0.53, HBA 5, HBD 1, PSA 99.66, QED 0.75
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CC[C@H](N)C(=O)N2CCC[C@H]2C#N)CC1.O=C(O)C(F)(F)F
InChIKey: GWEJQPCNOSSWRA-IODNYQNNSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 365.43, ALogP -0.09, HBA 6, HBD 1, PSA 119.97, QED 0.73
Compound (SMILES): Cn1c(=O)c(=O)[nH]c2ccc(CN3CCN(c4cccc5[nH]c(-c6ccc(C(C)(C)C)cc6)nc45)CC3)cc21
InChIKey: WNLQUIYBVROEKG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor assessed as inhibition of [D-Trp6]-GnRH-stimulated [3H]IP reduction
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 522.65, ALogP 4.39, HBA 6, HBD 2, PSA 90.02, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)n(Cc7cccnc7)c6c5)CC4)cccc3[nH]2)cc1
InChIKey: DJBINAQGDWQBRE-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor assessed as inhibition of [D-Trp6]-GnRH-stimulated [3H]IP reduction
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 599.74, ALogP 5.3, HBA 7, HBD 2, PSA 102.91, QED 0.25
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1
InChIKey: XHQHYXWJUZSIFJ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor assessed as inhibition of [D-Trp6]-GnRH-stimulated [3H]IP reduction
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 509.61, ALogP 3.77, HBA 6, HBD 3, PSA 113.77, QED 0.32
Compound (SMILES): Cn1c(Br)nc2c(N)ncnc21
InChIKey: ICJDGKILGBQWGF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 228.05, ALogP 0.71, HBA 5, HBD 1, PSA 69.62, QED 0.67
Compound (SMILES): CCn1cnc2ncnc(N)c21
InChIKey: HCTWNRRHYBYREK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 163.18, ALogP 0.43, HBA 5, HBD 1, PSA 69.62, QED 0.66
Compound (SMILES): CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O.Cl
InChIKey: KBTNVJNLEFHBSO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 355.87, ALogP 5.18, HBA 4, HBD 2, PSA 48.39, QED 0.6
Compound (SMILES): COc1ccc(-c2cc3nnc(-c4ccccc4)nc3s2)cc1
InChIKey: NCPMGOXPOHLXNY-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P16885
Assay: Inhibition of recombinant phospholipase C gamma2 expressed in baculovirus infected Sf9 cells using [3H]PIP2 by flashplate biochemical assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 319.39, ALogP 4.43, HBA 5, HBD 0, PSA 47.9, QED 0.56
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)N1CCN(C(=O)C(F)(F)F)CC1.O=C(O)C(F)(F)F
InChIKey: QQAOCMSTDHNHSM-FXMYHANSSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 389.38, ALogP -0.16, HBA 5, HBD 1, PSA 110.74, QED 0.72
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)N1CCN(c2ccncc2)CC1.O=C(O)C(F)(F)F
InChIKey: MOGMHBOZKKGMRX-QJHJCNPRSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 370.46, ALogP 0.35, HBA 6, HBD 1, PSA 106.56, QED 0.8
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)NC1CCCC1.O=C(O)C(F)(F)F
InChIKey: RIYPCRBCYKZSEU-QNTKWALQSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 292.38, ALogP 0.67, HBA 4, HBD 2, PSA 99.22, QED 0.78
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6c(c5)NCC(=O)N6)CC4)cccc3[nH]2)cc1
InChIKey: JKWMGGLQCBTHMW-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor assessed as inhibition of [D-Trp6]-GnRH-stimulated [3H]IP reduction
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 494.64, ALogP 5.21, HBA 5, HBD 3, PSA 76.29, QED 0.36
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6nccnc6c5)CC4)cccc3[nH]2)cc1
InChIKey: AVEVJMZJJJDOCI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [D-Trp6]-GnRH from rat recombinant GnRH receptor
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 476.63, ALogP 5.79, HBA 5, HBD 1, PSA 60.94, QED 0.36
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6ncccc6c5)CC4)cccc3[nH]2)cc1
InChIKey: IEJOVNUMBFLFRJ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity at rat recombinant GnRH receptor assessed as inhibition of [D-Trp6]-GnRH-stimulated LH release from rat pituitary cells
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 475.64, ALogP 6.4, HBA 4, HBD 1, PSA 48.05, QED 0.33
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6cccnc6c5)CC4)cccc3[nH]2)cc1
InChIKey: PMJQOTOFZRASBJ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity at rat recombinant GnRH receptor assessed as inhibition of [D-Trp6]-GnRH-stimulated LH release from rat pituitary cells
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 475.64, ALogP 6.4, HBA 4, HBD 1, PSA 48.05, QED 0.33
Compound (SMILES): NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: RKOLFARMYLKKLL-IBGZPJMESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human 293T cells after 16 hrs by fluorimetry
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 517.63, ALogP 3.01, HBA 7, HBD 4, PSA 152.51, QED 0.27
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1c(C(=O)OCC)ncn1-2
InChIKey: ZSEDMNMFODMQRD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-flunitrazepam from human GABAA alpha1beta3gamma2 expressed in HEK293T cells by liquid scintillation counting method
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 356.39, ALogP 2.78, HBA 6, HBD 0, PSA 69.37, QED 0.53