lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC(SC[C@H](N)C(=O)O)(c1ccccc1)c1ccccc1
InChIKey: OVYHEQOJVOYIGX-SFHVURJKSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His6-tagged human Eg5 basal ATPase activity
Measurement: Ki < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 343.49, ALogP 4.27, HBA 3, HBD 2, PSA 63.32, QED 0.71
Compound (SMILES): CC(C)C(SC[C@H](N)C(=O)O)(c1ccccc1)c1ccccc1
InChIKey: YJEZILVMRUAWJY-KRWDZBQOSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His6-tagged human Eg5 basal ATPase activity
Measurement: Ki = 174.5 nM (pChEMBL 6.760000228881836)
Descriptors: MW 329.47, ALogP 3.73, HBA 3, HBD 2, PSA 63.32, QED 0.81
Compound (SMILES): Cc1nn(-c2ccccc2)c2sc(-c3nnc(SCC(=O)O)o3)cc12
InChIKey: JIKPDMWMLNNJQR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.43, ALogP 3.62, HBA 8, HBD 1, PSA 94.04, QED 0.53
Compound (SMILES): CC(C)Oc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
InChIKey: YRURITXEWXPMAI-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 269.31, ALogP 2.39, HBA 5, HBD 2, PSA 89.71, QED 0.76
Compound (SMILES): Cc1ccc(OCc2nnc(SC(C)C(=O)O)n2-c2ccccc2)cc1
InChIKey: PYDRCMJVYYEFPU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.45, ALogP 3.72, HBA 6, HBD 1, PSA 77.24, QED 0.64
Compound (SMILES): COc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
InChIKey: GGEWEQJWGGJUHO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in insect cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 241.25, ALogP 1.61, HBA 5, HBD 2, PSA 89.71, QED 0.71
Compound (SMILES): CCOc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
InChIKey: CJJMNECGBUPMAV-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 255.28, ALogP 2, HBA 5, HBD 2, PSA 89.71, QED 0.75
Compound (SMILES): CCCOc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
InChIKey: ZHMRPXZRUZLCNL-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 269.31, ALogP 2.39, HBA 5, HBD 2, PSA 89.71, QED 0.76
Compound (SMILES): Nc1nccc(-c2c[nH]c3nccc(O)c23)n1
InChIKey: JYGNOLIKBUTZNC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 227.23, ALogP 1.31, HBA 5, HBD 3, PSA 100.71, QED 0.58
Compound (SMILES): CC1=C(C/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O
InChIKey: MBWXNTAXLNYFJB-NKFFZRIASA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.71, ALogP 9.16, HBA 2, HBD 0, PSA 34.14, QED 0.26
Compound (SMILES): c1nc(N2CCOCC2)c2nc[nH]c2n1
InChIKey: MEOMXKNIFWDDGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 assessed as CDC25C peptide phosphorylation by DELFIA assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 205.22, ALogP 0.19, HBA 5, HBD 1, PSA 66.93, QED 0.72
Compound (SMILES): c1nc(NC2CCCC2)c2nc[nH]c2n1
InChIKey: LMWYJWNGVLKEDL-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 203.25, ALogP 1.71, HBA 4, HBD 2, PSA 66.49, QED 0.78
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(NC(=O)c4cc(NC(=O)c5ccc6c(c5)OC(F)(F)O6)ccc4Cl)cn3)cc2)CC1
InChIKey: WNUWKJKIAMXFRA-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 622.03, ALogP 5.45, HBA 9, HBD 3, PSA 120.95, QED 0.25
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: JVHXJTBJCFBINQ-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of [14C]AMG accumulation
Measurement: EC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 408.88, ALogP 1.84, HBA 6, HBD 4, PSA 99.38, QED 0.58
Compound (SMILES): N[C@H](Cc1nsnc1O)C(=O)O
InChIKey: SEVVPWOEIHLQGH-UWTATZPHSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Binding affinity at iGluR1o receptor expressed in sf9 cells by radioligand binding assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 189.2, ALogP -0.8, HBA 6, HBD 3, PSA 109.33, QED 0.57
Compound (SMILES): N[C@@H](Cc1nsnc1O)C(=O)O
InChIKey: SEVVPWOEIHLQGH-REOHCLBHSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Binding affinity at iGluR1o receptor expressed in sf9 cells by radioligand binding assay
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 189.2, ALogP -0.8, HBA 6, HBD 3, PSA 109.33, QED 0.57
Compound (SMILES): CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(O)cc2C)c1C
InChIKey: WARDLQCZPJPGNB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 329.44, ALogP 5.38, HBA 4, HBD 1, PSA 51.58, QED 0.77
Compound (SMILES): Cc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1
InChIKey: QSOPJLOXGPOPCK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 417.34, ALogP 5.34, HBA 4, HBD 1, PSA 51.85, QED 0.62
Compound (SMILES): Cc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1
InChIKey: FJOMFDMZEGTXGE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 494.21, ALogP 6.52, HBA 4, HBD 1, PSA 51.85, QED 0.34
Compound (SMILES): CS(=O)(=O)/C=C/CNC(=O)CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21
InChIKey: PHUABTSYWDBBFI-FMPLIMMPSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 663.07, ALogP 4.83, HBA 7, HBD 2, PSA 134.24, QED 0.34
Compound (SMILES): CCC(CC)Oc1cc(C)nc(Nc2c(C)cc(C)cc2C)c1C
InChIKey: NOVMRCQAXSODAQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]oCRF from rat CRF1 after 2 hrs by Betaplate scintillation counter
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 326.48, ALogP 5.93, HBA 3, HBD 1, PSA 34.15, QED 0.71
Compound (SMILES): CCC(CC)Nc1cc(C)nc(Nc2c(C)cc(C)cc2C)c1C
InChIKey: UGYIEPKQPVBMND-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]oCRF from rat CRF1 after 2 hrs by Betaplate scintillation counter
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 325.5, ALogP 5.97, HBA 3, HBD 2, PSA 36.95, QED 0.69
Compound (SMILES): Nc1nccc(-c2c[nH]c3ncccc23)n1
InChIKey: HQHSJJZIICGOIX-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of human His6-tagged PDK1 using biotinylated PDKtide as substrate after 60 mins by topcount method
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 211.23, ALogP 1.6, HBA 4, HBD 2, PSA 80.48, QED 0.64
Compound (SMILES): CC[C@@H](CO)Nc1cc(C)nc(Oc2c(C)cc(Cl)cc2C)c1C(=O)NC
InChIKey: PBZWSSIFISEGAS-HNNXBMFYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]oCRF from rat CRF1 after 2 hrs by Betaplate scintillation counter
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 391.9, ALogP 3.99, HBA 5, HBD 3, PSA 83.48, QED 0.66
Compound (SMILES): CCNC(=O)c1c(O)c(Cc2ccc(OC)cc2)cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O
InChIKey: ZXQPEYYMUBKGOA-JLMLEOCNSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]AMG accumulation
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 463.48, ALogP -0.04, HBA 9, HBD 7, PSA 168.94, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1
InChIKey: IFXXCDFBSLSCGP-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 > 8300 nM (pChEMBL 5.080999851226807)
Descriptors: MW 577.73, ALogP 6.08, HBA 7, HBD 3, PSA 102.49, QED 0.24
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc(C)c(C(=O)Nc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3)c2)c1
InChIKey: IRPDQNYYMPGXNV-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 > 8300 nM (pChEMBL 5.080999851226807)
Descriptors: MW 581.68, ALogP 4.8, HBA 9, HBD 3, PSA 120.95, QED 0.26
Compound (SMILES): COc1ccc(Cc2ccccc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: HFLCZNNDZKKXCS-OUUBHVDSSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as [14C]AMG uptake after 45 mins
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 376.41, ALogP 0.46, HBA 7, HBD 4, PSA 108.61, QED 0.58
Compound (SMILES): CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(C(N)=O)cc2C)c1C
InChIKey: ZPSJLQMQKUVCKZ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 356.47, ALogP 4.77, HBA 4, HBD 1, PSA 74.44, QED 0.77
Compound (SMILES): CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(I)cc2C)c1C
InChIKey: SUBJJINLXUSJIE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 439.34, ALogP 6.28, HBA 3, HBD 0, PSA 31.35, QED 0.5
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1
InChIKey: OPYOJVJATARELS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 418.33, ALogP 4.41, HBA 5, HBD 1, PSA 55.09, QED 0.68
Compound (SMILES): Cc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-n1c(C)ccc1C
InChIKey: DFQZLKUNPFWAPK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 445.39, ALogP 5.96, HBA 4, HBD 1, PSA 51.85, QED 0.54
Compound (SMILES): COc1ccnc2c1c(-c1ccnc(N)n1)c1ccnc(N)n12
InChIKey: IWXIAMLCFOOOMV-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 307.32, ALogP 1.51, HBA 8, HBD 2, PSA 117.24, QED 0.58
Compound (SMILES): CCC(CC)Nc1cc(C)nc(Oc2c(C)cc(Br)cc2C)c1C
InChIKey: USORJQXJHPZQNE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]oCRF from rat CRF1 after 2 hrs by Betaplate scintillation counter
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 391.35, ALogP 6.47, HBA 3, HBD 1, PSA 34.15, QED 0.61
Compound (SMILES): CC[C@@H](CO)Nc1cc(C)nc(Oc2c(C)cc(Cl)cc2C)c1C(=O)OC
InChIKey: IWNVXQFPEPXFQP-HNNXBMFYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]oCRF from rat CRF1 after 2 hrs by Betaplate scintillation counter
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 392.88, ALogP 4.42, HBA 6, HBD 2, PSA 80.68, QED 0.68
Compound (SMILES): CCC(CC)Nc1cc(C)nc(Oc2c(C)cc(Cl)cc2C)c1C
InChIKey: GATYVUUKXLTIJT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]oCRF from rat CRF1 after 2 hrs by Betaplate scintillation counter
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 346.9, ALogP 6.36, HBA 3, HBD 1, PSA 34.15, QED 0.66
Compound (SMILES): Cc1cc(COc2ccc(C[C@]3(C(N)=O)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: ZWPPXQSIUHCIOD-XXBNENTESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 405.45, ALogP 2.66, HBA 5, HBD 3, PSA 114.54, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2C)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1
InChIKey: YNJXLRWECIJSPA-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 > 8300 nM (pChEMBL 5.080999851226807)
Descriptors: MW 603.65, ALogP 6.11, HBA 7, HBD 3, PSA 102.49, QED 0.23
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)OC(F)(F)O3)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1
InChIKey: FWYVIDHPTFCOBL-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 > 8300 nM (pChEMBL 5.080999851226807)
Descriptors: MW 601.61, ALogP 5.11, HBA 9, HBD 3, PSA 120.95, QED 0.27
Compound (SMILES): CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(Br)cc2C)c1C
InChIKey: QNPRMOFBDFVHPD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 392.34, ALogP 6.44, HBA 3, HBD 0, PSA 31.35, QED 0.57
Compound (SMILES): CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(Cl)cc2C)c1C
InChIKey: BCJREEKSOYQYQL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 347.89, ALogP 6.33, HBA 3, HBD 0, PSA 31.35, QED 0.61
Compound (SMILES): Cc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nn(-c2ccc(Cl)cc2Cl)c1-n1c(C)ccc1C
InChIKey: KZNXVRTZOQUIBX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 522.26, ALogP 7.13, HBA 4, HBD 1, PSA 51.85, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)/C=C/[C@H](CCc2ccccc2)NC(=O)CN2C(=O)[C@@H](COC(=O)Nc3ccc(Cl)cc3C(F)(F)F)N=C(c3ccccc3)c3ccccc32)cc1
InChIKey: KVJNHGJPSLZMJA-MDNLODNFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 859.32, ALogP 8.27, HBA 8, HBD 2, PSA 143.47, QED 0.11
Compound (SMILES): CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C
InChIKey: ZSEJGVQTBLJRCQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 327.47, ALogP 5.98, HBA 3, HBD 0, PSA 31.35, QED 0.65
Compound (SMILES): CCC(CC)Nc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C
InChIKey: VIZBSVDBNLAVAW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]oCRF from rat CRF1 after 2 hrs by Betaplate scintillation counter
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 326.48, ALogP 6.02, HBA 3, HBD 1, PSA 34.15, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1
InChIKey: JIMJOFDKLFAAOU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 607.61, ALogP 5.94, HBA 7, HBD 3, PSA 102.49, QED 0.22
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(C)c(C(=O)Nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2)c1
InChIKey: GYXYRHICZGGSGP-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 551.65, ALogP 4.79, HBA 8, HBD 3, PSA 111.72, QED 0.29
Compound (SMILES): CCCc1cc(C)c(Oc2nc(C)cc(OC(CC)CC)c2C)c(C)c1
InChIKey: FYQFOGYGYVFCMX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 355.52, ALogP 6.63, HBA 3, HBD 0, PSA 31.35, QED 0.53
Compound (SMILES): CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(F)cc2C)c1C
InChIKey: HZUKGUULXSVBRC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 331.43, ALogP 5.81, HBA 3, HBD 0, PSA 31.35, QED 0.67
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-n1c(C)ccc1C
InChIKey: PLPHADTYPPFRRC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 446.38, ALogP 5.03, HBA 5, HBD 1, PSA 55.09, QED 0.61
Compound (SMILES): Cc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1
InChIKey: IEDOQPJIOGYHSJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 417.34, ALogP 5.34, HBA 4, HBD 1, PSA 51.85, QED 0.62
Compound (SMILES): Cc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1
InChIKey: KYEFUEVBQBMRCK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 494.21, ALogP 6.52, HBA 4, HBD 1, PSA 51.85, QED 0.34
Compound (SMILES): CCS(=O)(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21
InChIKey: SQGORGFXCWFDEK-QJYCUBOESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 781.25, ALogP 7.23, HBA 7, HBD 2, PSA 134.24, QED 0.15
Compound (SMILES): O=C(CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
InChIKey: NJRZPPVQNUUPRV-JZPORDAXSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 829.3, ALogP 8.27, HBA 7, HBD 2, PSA 134.24, QED 0.12
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1
InChIKey: ANLGZXDPMDHZMP-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 521.63, ALogP 4.79, HBA 7, HBD 3, PSA 102.49, QED 0.32
Compound (SMILES): Cc1ccc(NC(=O)c2cnoc2C)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1
InChIKey: UIESULVIFHCGIY-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 526.6, ALogP 4.08, HBA 9, HBD 3, PSA 128.52, QED 0.33
Compound (SMILES): O=C1Oc2ccc3cc(Br)ccc3c2CC1c1ccccc1
InChIKey: KNCWGGDYISFPIT-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human FLAG-tagged SIRT1 expressed in HEK293 cells using [3H]-H3 peptide as substrate
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 353.21, ALogP 4.85, HBA 2, HBD 0, PSA 26.3, QED 0.46
Compound (SMILES): CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(C)nc2C)c1C
InChIKey: KOYRJELGUSTHJQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 328.46, ALogP 5.38, HBA 4, HBD 0, PSA 44.24, QED 0.71
Compound (SMILES): CCc1cc(C)c(Oc2nc(C)cc(OC(CC)CC)c2C)c(C)c1
InChIKey: OZPPXEJMNBVQQU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 341.5, ALogP 6.24, HBA 3, HBD 0, PSA 31.35, QED 0.6
Compound (SMILES): Cc1cc(C)c(Oc2nc(C)cc(OC3CCOC3)c2C)c(C)c1
InChIKey: VLYZKJBTVCEEAQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 327.42, ALogP 4.58, HBA 4, HBD 0, PSA 40.58, QED 0.82
Compound (SMILES): CCC(CC)Oc1cc(C)nc(Oc2c(C)cccc2C)c1C
InChIKey: IGQLJXHGKYDRAE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 313.44, ALogP 5.67, HBA 3, HBD 0, PSA 31.35, QED 0.69
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2)c(-n2cccc2)c1C(=O)NCc1ccc(Cl)c(Cl)c1
InChIKey: FSDRQNSFQHSTFS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki > 3940 nM (pChEMBL 5.40500020980835)
Descriptors: MW 459.76, ALogP 5.86, HBA 4, HBD 1, PSA 51.85, QED 0.41
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1
InChIKey: JYMFGFSCTSBMDF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 418.33, ALogP 4.41, HBA 5, HBD 1, PSA 55.09, QED 0.68
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2)c(-n2cccc2)c1C(=O)NN1CCCCC1
InChIKey: CVSFQMUELAWQBC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki > 3940 nM (pChEMBL 5.40500020980835)
Descriptors: MW 383.88, ALogP 3.76, HBA 5, HBD 1, PSA 55.09, QED 0.75
Compound (SMILES): O=C(O)CSc1nc(Nc2ccccc2)nc(N2CCOCC2)n1
InChIKey: ITCFZHHZPCADGX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 347.4, ALogP 1.63, HBA 8, HBD 2, PSA 100.47, QED 0.75
Compound (SMILES): CS(=O)(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21
InChIKey: PVAHZANMBSQBFY-SRYDKBLCSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 767.23, ALogP 6.84, HBA 7, HBD 2, PSA 134.24, QED 0.16
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(NC2CCN(C)CC2)nc1
InChIKey: RCPGEVOBRRSEJB-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 512.54, ALogP 4.81, HBA 6, HBD 3, PSA 99.25, QED 0.44
Compound (SMILES): CC(=O)Nc1ccc(C)c(C(=O)Nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2)c1
InChIKey: CAUQFXUMOJTTIX-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 459.55, ALogP 3.49, HBA 7, HBD 3, PSA 102.49, QED 0.52
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)CN3CCN(C)CC3)nc(-c3nccs3)n2)n1
InChIKey: WVDKULPCDHAQIA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 412.52, ALogP 1.59, HBA 9, HBD 1, PSA 92.07, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(NCCN2CCOCC2)nc1
InChIKey: XTXBDMYKIBMUHQ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 528.54, ALogP 4.05, HBA 7, HBD 3, PSA 108.48, QED 0.4
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)CN3CCN(C)CC3)nc(-c3ccccn3)n2)n1
InChIKey: IWFABDHEBLKWSW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 406.49, ALogP 1.53, HBA 8, HBD 1, PSA 92.07, QED 0.69
Compound (SMILES): C/C=C(\CC)Oc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C
InChIKey: NAKAGOOICRJDFB-QGMBQPNBSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 325.45, ALogP 6.11, HBA 3, HBD 0, PSA 31.35, QED 0.62
Compound (SMILES): CSc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)NC(C)C)cc1
InChIKey: IBPXYDUJQWENPM-XZOQPEGZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 in PBMCs assessed as inhibition of MCP1-induced calcium flux
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 593.67, ALogP 4.54, HBA 5, HBD 5, PSA 128.43, QED 0.27
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]3O[C@H](n4ccc(=O)[nH]c4=O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1.[Na+].[Na+].[Na+].[Na+]
InChIKey: OWTGMPPCCUSXIP-VAKJOQIWSA-J
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at P2Y6 receptor expressed in human 1321 cells by calcium mobilization assay
Measurement: EC50 = 18640 nM (pChEMBL 4.730000019073486)
Descriptors: MW 790.31, ALogP -4.19, HBA 21, HBD 10, PSA 404.45, QED 0.08
Compound (SMILES): N#Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2)c1-n1cccc1
InChIKey: QBWAJZHPSIDRDI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki > 3940 nM (pChEMBL 5.40500020980835)
Descriptors: MW 394.87, ALogP 3.32, HBA 6, HBD 1, PSA 78.88, QED 0.74
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccccc2)nc1SCC(=O)O
InChIKey: HLGHNIDFCLZGPX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 380.86, ALogP 5.12, HBA 4, HBD 1, PSA 73.98, QED 0.62
Compound (SMILES): O=C(O)CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1
InChIKey: ARCPLVXZOVIARQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 314.29, ALogP 3.34, HBA 4, HBD 1, PSA 63.08, QED 0.69
Compound (SMILES): O=C(O)CSc1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIKey: JISYUXULRDZARX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 320.32, ALogP 3.4, HBA 5, HBD 1, PSA 63.08, QED 0.69
Compound (SMILES): CC1(C)OC2=C(C(=O)c3ccccc3C2=O)C(SCc2ccccc2)C1O
InChIKey: XESIDOYGJXCFLE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human recombinant IDO
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 380.47, ALogP 3.79, HBA 5, HBD 1, PSA 63.6, QED 0.88
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cncnc1
InChIKey: MDBBPOZQZACUGK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 400.36, ALogP 4.31, HBA 4, HBD 2, PSA 83.98, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(NCCCN2CCOCC2)nc1
InChIKey: RETBYBLRWLXQHI-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 542.56, ALogP 4.44, HBA 7, HBD 3, PSA 108.48, QED 0.34
Compound (SMILES): CCC(COC)Oc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C
InChIKey: CWNKUKVWCWLOSD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 343.47, ALogP 5.22, HBA 4, HBD 0, PSA 40.58, QED 0.69
Compound (SMILES): CCC(C)Oc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C
InChIKey: CZVIQHWCCHQPPN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 313.44, ALogP 5.59, HBA 3, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): CN1CCN(CC(=O)Nc2cc(-n3cccn3)nc(-c3ccccn3)n2)CC1
InChIKey: VBPKAULCBBOHDH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 378.44, ALogP 0.91, HBA 8, HBD 1, PSA 92.07, QED 0.71
Compound (SMILES): Cc1c(C(=O)NC2CCCCC2)nn(-c2c(Cl)cc(Cl)cc2Cl)c1-n1c(C)ccc1C
InChIKey: LYXKAOOQSNYNDL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 479.84, ALogP 6.61, HBA 4, HBD 1, PSA 51.85, QED 0.46
Compound (SMILES): Cc1c(C(=O)NCC2CCCCC2)nn(-c2ccc(Cl)cc2)c1-n1cccc1
InChIKey: QODLVTGNLXQJER-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 396.92, ALogP 4.93, HBA 4, HBD 1, PSA 51.85, QED 0.66
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2)c1-n1cccc1
InChIKey: QVRBOJREASCNET-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 383.88, ALogP 3.76, HBA 5, HBD 1, PSA 55.09, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(CCCCNc2ccc3ccccc3n2)CC1
InChIKey: SVLOMAHKFFJJIC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK293 cells
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 390.53, ALogP 4.26, HBA 5, HBD 1, PSA 40.63, QED 0.58
Compound (SMILES): CCOc1cc(N(CC)CC)ccc1/C=C1\C(=O)N(c2nnn[nH]2)N=C1C
InChIKey: POUPBRUMWZTQIQ-GDNBJRDFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 369.43, ALogP 2.25, HBA 7, HBD 1, PSA 99.6, QED 0.75
Compound (SMILES): COC1C2=C(OC(C)(C)C1O)C(=O)c1ccccc1C2=O
InChIKey: HCCKKIVPDGYCSX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human recombinant IDO
Measurement: IC50 = 976 nM (pChEMBL 6.010000228881836)
Descriptors: MW 288.3, ALogP 1.5, HBA 5, HBD 1, PSA 72.83, QED 0.85
Compound (SMILES): CC1=NN(c2nnn[nH]2)C(=O)/C1=C\c1cc(Cl)c(O)c(Cl)c1
InChIKey: KGZRLNLISWUXBJ-UQCOIBPSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 339.14, ALogP 2.02, HBA 6, HBD 2, PSA 107.36, QED 0.81
Compound (SMILES): CC1(C)OC2=C(C(=O)c3ccccc3C2=O)C(N2CCOCC2)C1O
InChIKey: IOIBZYVYMUNJAS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human recombinant IDO
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 343.38, ALogP 1.19, HBA 6, HBD 1, PSA 76.07, QED 0.83
Compound (SMILES): COc1cccc(CCc2ccccc2NCc2cccc(OC)c2OC)c1
InChIKey: DNMIEUYXHWQBLV-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP pump mediated [3H]mitoxantrone transport in human Caco-2 cells
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 377.48, ALogP 5.11, HBA 4, HBD 1, PSA 39.72, QED 0.56
Compound (SMILES): COc1cccc(CCc2ccccc2NCc2ccc(OC)c(OC)c2)c1
InChIKey: IPXHDKAGTKPTNS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP pump mediated [3H]mitoxantrone transport in human Caco-2 cells
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 377.48, ALogP 5.11, HBA 4, HBD 1, PSA 39.72, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(N)nc1
InChIKey: ROAQTOJEPYCOEK-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 430.39, ALogP 4.28, HBA 5, HBD 4, PSA 122.03, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1
InChIKey: RTGBHFYSFQEMPE-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 > 8300 nM (pChEMBL 5.080999851226807)
Descriptors: MW 604.64, ALogP 6.2, HBA 7, HBD 4, PSA 114.52, QED 0.2
Compound (SMILES): CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(C(C)(C)O)cc2C)c1C
InChIKey: ALRZAQSBUOSIIL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 371.52, ALogP 5.9, HBA 4, HBD 1, PSA 51.58, QED 0.66
Compound (SMILES): CN1CCN(CC(=O)Nc2cc(-n3cccn3)nc(-c3nccs3)n2)CC1
InChIKey: PSCBVZXHPONWAG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 384.47, ALogP 0.97, HBA 9, HBD 1, PSA 92.07, QED 0.7
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2c(Cl)cc(Cl)cc2Cl)c1-n1c(C)ccc1C
InChIKey: JMCHMHBQWJRNCS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 480.83, ALogP 5.68, HBA 5, HBD 1, PSA 55.09, QED 0.52
Compound (SMILES): Cc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nn(-c2c(Cl)cc(Cl)cc2Cl)c1-n1cccc1
InChIKey: DZZPFYHXNFYVEC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki > 3940 nM (pChEMBL 5.40500020980835)
Descriptors: MW 528.65, ALogP 7.17, HBA 4, HBD 1, PSA 51.85, QED 0.3
Compound (SMILES): CCOc1cc(/C=C2\C(=O)N(c3nnn[nH]3)N=C2C)ccc1OC
InChIKey: VBJIZZHUMIPHSQ-XFFZJAGNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 328.33, ALogP 1.41, HBA 7, HBD 1, PSA 105.59, QED 0.83
Compound (SMILES): CCOc1cc(/C=C2\C(=O)N(c3nnn[nH]3)N=C2C)cc(Cl)c1OCC
InChIKey: GRDZVCWWMQAQNS-WDZFZDKYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 376.8, ALogP 2.46, HBA 7, HBD 1, PSA 105.59, QED 0.78
Compound (SMILES): C[C@]12CC[C@H](OS(=O)(=O)O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: CZWCKYRVOZZJNM-USOAJAOKSA-N
Target: Aldehyde oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q06278
Assay: Inhibition of aldehyde oxidase in human liver cytosolic fraction using methyl-nicotinamide substrate incubated for 120 mins by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.5, ALogP 3.71, HBA 4, HBD 1, PSA 80.67, QED 0.59
Compound (SMILES): CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1
InChIKey: LZJXRGACEWFHIR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 313.44, ALogP 5.67, HBA 3, HBD 0, PSA 31.35, QED 0.69
Compound (SMILES): CCc1c(OC(CC)CC)cc(C)nc1Oc1c(C)cc(C)cc1C
InChIKey: VTFYRTOBOOBDCA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 341.5, ALogP 6.24, HBA 3, HBD 0, PSA 31.35, QED 0.6
Compound (SMILES): CC(C)c1cc(C(=O)c2ccccc2)c(O)c(O)c1O
InChIKey: DZEBXWALUCQUJM-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human Mcl-1 protein by fluorescence polarization assay
Measurement: IC50 = 36490 nM (pChEMBL 4.440000057220459)
Descriptors: MW 272.3, ALogP 3.16, HBA 4, HBD 3, PSA 77.76, QED 0.59
Compound (SMILES): CC(C)c1cc(C(=O)c2ccc(Oc3ccccc3)cc2)c(O)c(O)c1O
InChIKey: BPCUAEBLJFPRKL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human Mcl-1 protein by fluorescence polarization assay
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 364.4, ALogP 4.95, HBA 5, HBD 3, PSA 86.99, QED 0.44
Compound (SMILES): O=C(CCc1ccc(COc2ccccc2)cc1)c1ncc(C(F)(F)F)o1
InChIKey: JWRIESPUDCBNRV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed COS7 cells
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 375.35, ALogP 5.09, HBA 4, HBD 0, PSA 52.33, QED 0.54
Compound (SMILES): COC(=O)c1cccc(-c2cnc(C(=O)CCc3ccc(-c4ccccc4)cc3)o2)n1
InChIKey: KZQIICDCAZJBDW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed COS7 cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 412.45, ALogP 5.01, HBA 6, HBD 0, PSA 82.29, QED 0.31
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)c4onc(N)c34)cc2)c1
InChIKey: OXMCZDPSWSPJAN-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT by HTRF assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 475.52, ALogP 5, HBA 6, HBD 3, PSA 105.65, QED 0.38
Compound (SMILES): Cc1cccc(-n2c(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3n3c4ccccc4nc23)c1
InChIKey: DYBNDDUPOMALHR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 516.61, ALogP 4.39, HBA 9, HBD 1, PSA 83.59, QED 0.37
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3cc(C)ccc3F)cc2)c2c(N)noc12
InChIKey: SWNPCLQLHUWVAZ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT by HTRF assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 406.42, ALogP 5.18, HBA 5, HBD 3, PSA 102.41, QED 0.43
Compound (SMILES): Cc1ccc(-n2c(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3n3c4ccccc4nc23)cc1
InChIKey: QITZXRIRYBIUIN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by HTRF assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 516.61, ALogP 4.39, HBA 9, HBD 1, PSA 83.59, QED 0.37
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
InChIKey: UTRWIKREJCMOST-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 362.36, ALogP 4.86, HBA 4, HBD 3, PSA 93.18, QED 0.49
Compound (SMILES): CN1C(=O)C2C(c3ccncc3N2C)N(C)C1=O
InChIKey: REAWCTOZHAQDRA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in HEK293T cells
Measurement: Ki = 3190 nM (pChEMBL 5.5)
Descriptors: MW 246.27, ALogP 0.46, HBA 4, HBD 0, PSA 56.75, QED 0.67
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4cccc([N+](=O)[O-])c4)cc3)c12
InChIKey: SECLOTHQGDJSCB-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 389.37, ALogP 4.63, HBA 6, HBD 3, PSA 136.32, QED 0.34
Compound (SMILES): Fc1ccc(CNc2ncnc3c2cnn3CC(Cl)c2ccc(Cl)cc2)cc1
InChIKey: QNYNFUREPOMYSY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src by filter-binding assay
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 416.29, ALogP 5.21, HBA 5, HBD 1, PSA 55.63, QED 0.44
Compound (SMILES): Oc1c(Br)cc2[nH]c3cnccc3c2c1Br
InChIKey: UNIUKKWPGRGSRQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293T cells
Measurement: Ki = 4920 nM (pChEMBL 5.309999942779541)
Descriptors: MW 341.99, ALogP 3.95, HBA 2, HBD 2, PSA 48.91, QED 0.65
Compound (SMILES): C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: QGXBDMJGAMFCBF-LUJOEAJASA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 290.45, ALogP 3.96, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): CCc1cc(OC(CC)CC)c(C)c(Oc2c(C)cc(C)cc2C)n1
InChIKey: HSDGOVYHDBGUNQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 341.5, ALogP 6.24, HBA 3, HBD 0, PSA 31.35, QED 0.6
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DGABKXLVXPYZII-SIBKNCMHSA-N
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Inhibition of recombinant human N-terminal His tagged ST6GAL1 (44 to 406 residues) by UPLC-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.58, ALogP 4.48, HBA 3, HBD 3, PSA 77.76, QED 0.66
Compound (SMILES): O=C(CCc1ccc(COc2ccccc2)cc1)c1ncco1
InChIKey: RZMDLMIOVIZEME-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 307.35, ALogP 4.07, HBA 4, HBD 0, PSA 52.33, QED 0.62
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3ccc(OC(F)(F)F)c4onc(N)c34)cc2)c1
InChIKey: SKANDNUVNSHDDS-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT by HTRF assay
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 460.39, ALogP 6.07, HBA 5, HBD 3, PSA 102.41, QED 0.32