lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CC(=O)NCCC1CC(c2ccc(O)c(F)c2)=NO1
InChIKey: LBQQKNDWRKPEEW-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of spontaneous secretion/release/recognition of MIF from freshly isolated human PBMC by ELISA
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 308.35, ALogP 2.58, HBA 4, HBD 2, PSA 70.92, QED 0.85
Compound (SMILES): O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC(Cn1cncn1)c1ccccc1
InChIKey: VMMGFPNGNCDEDD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch-clamp assay
Measurement: IC50 > 31600 nM (pChEMBL 4.5)
Descriptors: MW 537.59, ALogP 4.79, HBA 6, HBD 2, PSA 80.01, QED 0.34
Compound (SMILES): O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC(Cn1ccnc1)c1ccccc1
InChIKey: PFTYUXPUTSSSAS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch-clamp assay
Measurement: IC50 > 31600 nM (pChEMBL 4.5)
Descriptors: MW 536.6, ALogP 5.4, HBA 5, HBD 2, PSA 67.12, QED 0.32
Compound (SMILES): O=S(=O)(Nc1cc2nc3ccccc3nc2n1Cc1ccccc1)c1ccccc1
InChIKey: UDMWGWVSQAZLRW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.49, ALogP 4.43, HBA 5, HBD 1, PSA 76.88, QED 0.46
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCNC(=N)N2CCC(C)CC2)c1
InChIKey: FVIXHGNADRAUSN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human cloned 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 338.48, ALogP 1.53, HBA 3, HBD 3, PSA 85.29, QED 0.43
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC3CCNCC3)cc(-c3ccccc3)n2)CC1
InChIKey: BKMXMTVDPMXZJQ-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 609.72, ALogP 3.31, HBA 8, HBD 3, PSA 150.4, QED 0.29
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)/C(=C/c1ccccc1)C2=O
InChIKey: KAAZONMQZCIBTC-RIYZIHGNSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 278.26, ALogP 2.85, HBA 3, HBD 1, PSA 71.44, QED 0.68
Compound (SMILES): CN(C)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIKey: DDHSIUUOIYFUOU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells by liquid scintillation assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 352.46, ALogP 3.75, HBA 4, HBD 0, PSA 24.3, QED 0.71
Compound (SMILES): Cc1ccc(Cn2c(N3CCC(N(C)C)CC3)nc3ccccc32)cc1
InChIKey: AVFYUSOOXDDQAW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells by liquid scintillation assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 348.49, ALogP 3.92, HBA 4, HBD 0, PSA 24.3, QED 0.71
Compound (SMILES): COc1ccc(Cn2c(N3CCC(N(C)C)CC3)nc3ccccc32)cc1
InChIKey: GIEBQTVDYXTBCS-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells by liquid scintillation assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 364.49, ALogP 3.62, HBA 5, HBD 0, PSA 33.53, QED 0.69
Compound (SMILES): COc1ccc(Cn2c(N3CCC(N(C)CC4CCOCC4)CC3)nc3ccccc32)cc1
InChIKey: TVKCCIBAUDHHBL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells by liquid scintillation assay
Measurement: Ki = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 448.61, ALogP 4.42, HBA 6, HBD 0, PSA 42.76, QED 0.54
Compound (SMILES): CN1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIKey: HMOAZJHSXXENHE-KRWDZBQOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at PR expressed in human T47D cells
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 393.84, ALogP 4.94, HBA 3, HBD 0, PSA 30.27, QED 0.74
Compound (SMILES): Fc1ccc(Cn2c(N3CCC(NCC4CCOCC4)CC3)nc3ccccc32)cc1
InChIKey: GHZHZIJXYOTTAA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells by liquid scintillation assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 422.55, ALogP 4.21, HBA 5, HBD 1, PSA 42.32, QED 0.65
Compound (SMILES): CN(C)CCN(C)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIKey: SULKMHQPINMVTR-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells by liquid scintillation assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 409.55, ALogP 3.69, HBA 5, HBD 0, PSA 27.54, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(C(=N)NCCCCNS(=O)(=O)c2ccc(C)cc2)CC1
InChIKey: YOYRUEPKCFQJGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human cloned 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 459.62, ALogP 2.41, HBA 5, HBD 3, PSA 97.76, QED 0.3
Compound (SMILES): Fc1ccc(Cn2c(N3CCC(n4ccnc4)CC3)nc3ccccc32)cc1
InChIKey: ZQXPNWSXFWKXRZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells by liquid scintillation assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 375.45, ALogP 4.26, HBA 5, HBD 0, PSA 38.88, QED 0.53
Compound (SMILES): Cc1cnn(C2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c1
InChIKey: YGQQBKYVKLZEMA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells by liquid scintillation assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 389.48, ALogP 4.57, HBA 5, HBD 0, PSA 38.88, QED 0.51
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(=O)c1ccc(OC)c(OCCCOC)c1)C(C)C
InChIKey: UZTWTKGFIWIYEJ-HJNYFJLDSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of bovine cathepsin D
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 495.66, ALogP 2.59, HBA 7, HBD 3, PSA 123.35, QED 0.28
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(=O)c1ccc(OC)c(/C=C/CCOC)c1)C(C)C
InChIKey: VZVRQYQYNAGBRS-IZGRCODESA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of bovine cathepsin D
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 491.67, ALogP 3.23, HBA 6, HBD 3, PSA 114.12, QED 0.31
Compound (SMILES): Cn1cnc(C(=O)N(Cc2cccc(Cl)c2)[C@H]2CC[C@@H](N)CC2)c1
InChIKey: DNRRPNHABAPADP-IYBDPMFKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition human ERG expressed in HEK293 cells assessed as blockade of membrane current by patch clamp method
Measurement: IC50 = 65600 nM (pChEMBL 4.179999828338623)
Descriptors: MW 346.86, ALogP 2.99, HBA 4, HBD 1, PSA 64.15, QED 0.93
Compound (SMILES): C#CCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(c1)c(CC)cn3CCS(=O)(=O)O2
InChIKey: PLZZTYZARDIULX-XZOQPEGZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 495.6, ALogP 1.85, HBA 7, HBD 3, PSA 109.66, QED 0.24
Compound (SMILES): CCN1C[C@@H]2[C@H](C1)[C@H]2CN(Cc1cccc(OC(F)(F)F)c1)C(=O)c1cn(C)cn1
InChIKey: QEIUUWQTMLQILI-PIIMJCKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition human ERG expressed in HEK293 cells assessed as blockade of membrane current by patch clamp method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 422.45, ALogP 3.16, HBA 5, HBD 0, PSA 50.6, QED 0.69
Compound (SMILES): CN1C[C@@H]2[C@H](C1)[C@H]2CN(Cc1cccc(OC(F)(F)F)c1)C(=O)c1cn(C)cn1
InChIKey: AZPNIOXCMXPLKP-FVQHAEBGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition human ERG expressed in HEK293 cells assessed as blockade of membrane current by patch clamp method
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 408.42, ALogP 2.77, HBA 5, HBD 0, PSA 50.6, QED 0.74
Compound (SMILES): CC[C@@H](C)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(cn(CC)c3c1)CCS(=O)(=O)N2C
InChIKey: YUZALEJJOXEEJU-FRPAHBMMSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 526.7, ALogP 3.07, HBA 6, HBD 3, PSA 103.67, QED 0.38
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CN[C@H](C)CC)cc13)N(C)S(=O)(=O)CC2
InChIKey: WSZHJFHSCUWOJZ-YZXAJQSBSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 526.7, ALogP 3.07, HBA 6, HBD 3, PSA 103.67, QED 0.38
Compound (SMILES): CN1C[C@@H]2[C@H](C1)[C@H]2CN(Cc1ccc(F)c(Cl)c1)C(=O)c1cn(C)cn1
InChIKey: KYLOBHXXQOZRKK-FICVDOATSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition human ERG expressed in HEK293 cells assessed as blockade of membrane current by patch clamp method
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 376.86, ALogP 2.66, HBA 4, HBD 0, PSA 41.37, QED 0.81
Compound (SMILES): COc1ccccc1CC(=O)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: QHYJAWUVFKMSLX-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay
Measurement: EC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 450.54, ALogP 3.15, HBA 6, HBD 4, PSA 100.05, QED 0.32
Compound (SMILES): CS(=O)(=O)N(CCCCCCC(=O)O)Cc1ccc(-c2ccccc2)cc1
InChIKey: DBNKUVNDIMWAQJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Agonist activity against rat EP2 receptor expressed in HEK293 cells assessed as stimulation of cAMP release
Measurement: EC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 389.52, ALogP 4.15, HBA 3, HBD 1, PSA 74.68, QED 0.59
Compound (SMILES): CC(C)(C)c1ccc(CN(Cc2cccc(CCC(=O)O)c2)S(=O)(=O)c2ccccc2)cc1
InChIKey: YUHXGDPKYPIVGM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Agonist activity against rat EP2 receptor expressed in HEK293 cells assessed as stimulation of cAMP release
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 465.62, ALogP 5.39, HBA 3, HBD 1, PSA 74.68, QED 0.46
Compound (SMILES): Cc1cccc(-c2nc(Nc3cccc(C(N)=O)c3)c3ccccc3n2)n1
InChIKey: GTNLXSLOAUBPKE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of GST-fused p38alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.4, ALogP 3.84, HBA 5, HBD 2, PSA 93.79, QED 0.58
Compound (SMILES): Cc1cc2c(C(=O)NCC3CCCCC3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NCC3CCCCC3)c(O)c(O)cc2c1O
InChIKey: OQQWENIODLCZHS-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of F-BakBH3 from Mcl-1 by fluorescence polarization assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 656.78, ALogP 7.13, HBA 8, HBD 8, PSA 179.58, QED 0.1
Compound (SMILES): NC(=O)c1ccc2c(c1)nc(Nc1ccc(S(N)(=O)=O)cc1)n2Cc1csc2ccccc12
InChIKey: QQLFJKPTAVDLCF-UHFFFAOYSA-N
Target: Kinesin heavy chain isoform 5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12840
Assay: Inhibition of nKHC
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 477.57, ALogP 3.79, HBA 7, HBD 3, PSA 133.1, QED 0.34
Compound (SMILES): COc1ccc(Nc2nc3cc(C(N)=O)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIKey: IJOLYFZBLJPKPI-UHFFFAOYSA-N
Target: Kinesin heavy chain isoform 5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12840
Assay: Inhibition of nKHC
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 440.43, ALogP 4.95, HBA 5, HBD 2, PSA 82.17, QED 0.44
Compound (SMILES): CC[C@@](C)(Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc32)c1)C(=O)O
InChIKey: PPABEUFJNVWETL-MUUNZHRXSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor expressed in african green monkey COS1 cells co-transfected with fused yeast Gal4-DBD by transactivation assay
Measurement: EC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 559.97, ALogP 7.41, HBA 5, HBD 1, PSA 77.76, QED 0.22
Compound (SMILES): CC(=O)c1cccc(-c2ccc(N3CC[C@@H]4CN(C)C[C@@H]43)cc2)c1
InChIKey: PLMACRZMDZRVLD-CTNGQTDRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamine H3 receptor
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 320.44, ALogP 3.7, HBA 3, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CN1C[C@H]2CCN(c3ccc(-c4ccc(Br)cc4)cc3)[C@H]2C1
InChIKey: CORVHUIUUFFPND-APWZRJJASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamine H3 receptor
Measurement: Ki = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 357.3, ALogP 4.26, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): COc1ccc(Nc2nc3cc(C(=O)O)ccc3n2Cc2ccccc2C(F)(F)F)cc1F
InChIKey: KSDBWRGNYBMBEZ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF3B (SINGLE PROTEIN), Homo sapiens
UniProt: O15066
Assay: Inhibition of Kif3B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 459.4, ALogP 5.69, HBA 5, HBD 2, PSA 76.38, QED 0.36
Compound (SMILES): COC(=O)c1ccc2c(c1)nc(Nc1ccc(S(N)(=O)=O)cc1)n2Cc1ccccc1C(F)(F)F
InChIKey: QWFLSDYHEXUFAM-UHFFFAOYSA-N
Target: Kinesin heavy chain isoform 5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12840
Assay: Inhibition of nKHC
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 504.49, ALogP 4.28, HBA 7, HBD 2, PSA 116.31, QED 0.38
Compound (SMILES): CC(C)(C)[Si](C)(C)O[C@H]1C=C2CCN3Cc4cc5c(cc4[C@H]([C@@H]1O)[C@@H]23)OCO5
InChIKey: RLYPONLPAHPYMG-UWHLTILDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 assessed as biotransformation of 7-benzyloxyquinoline
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 401.58
Compound (SMILES): Oc1ccc(Nc2nc(-c3ccc(O)cc3)cs2)cc1
InChIKey: VSOXNKKUQGJVEA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 284.34, ALogP 3.96, HBA 5, HBD 3, PSA 65.38, QED 0.64
Compound (SMILES): O=C(Nc1cccc(OC(F)(F)F)c1)c1ccccn1
InChIKey: HKZVOVXCSIZDAJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Activity at human mGluR4 receptor expressed in CHO cells assessed as effect on calcium mobilization
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 282.22, ALogP 3.23, HBA 3, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)OC(C)(C)C)cc3)nc3ccccc23)n[nH]1
InChIKey: VAKWGLDYQAWDPS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 448.55, ALogP 5.9, HBA 7, HBD 3, PSA 104.82, QED 0.33
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1ccccn1
InChIKey: SUYUTNCKIOLMAJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Potency at human mGluR4. Modulation of intracellular Ca2+ using Fluo-4, AM, in CHO expressing recombinant receptor (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  1090 nM (pChEMBL 5.9629998207092285)
Descriptors: MW 232.67, ALogP 2.99, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccn1
InChIKey: IPJHLASKULRGRM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Activity at rat mGluR4 receptor expressed in HEK293 cells assessed as effect on thallium flux
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 300.67, ALogP 4.01, HBA 2, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1/C=C/n1cnc2c(NC3CC3)ncnc21
InChIKey: PPHMKXKASWTCSZ-VQHVLOKHSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human Abl T315I mutant by TR-FRET assay
Measurement: IC50 = 14412 nM (pChEMBL 4.840000152587891)
Descriptors: MW 479.47, ALogP 5, HBA 7, HBD 2, PSA 97.62, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(N3CCOCC3)cc(C(F)(F)F)c2)cc1/C=C/n1cnc2c(NC3CC3)ncnc21
InChIKey: YZDWAOGOUUARLO-VOTSOKGWSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human Abl T315I mutant by TR-FRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 563.58, ALogP 5.44, HBA 8, HBD 2, PSA 97.2, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1/C=C/n1cnc2c(NC3CC3)ncnc21
InChIKey: IFMHGMRWRFDDFU-BQYQJAHWSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human Abl T315I mutant by TR-FRET assay
Measurement: IC50 = 1818 nM (pChEMBL 5.739999771118164)
Descriptors: MW 576.63, ALogP 5.36, HBA 8, HBD 2, PSA 91.21, QED 0.31
Compound (SMILES): O=C(N1CCC2(CCCCC2)C1)C1(c2ccc(Cl)cc2)CC1
InChIKey: UOBYXIKHZYUUHD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human recombinant 11beta-HSD2 expressed in Escherichia coli by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.86, ALogP 4.55, HBA 1, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccsc1
InChIKey: GKCPOBNJSNOQEH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Activity at human mGluR4 receptor expressed in CHO cells assessed as effect on calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.16, ALogP 4.31, HBA 2, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc4cccc(OC)c4)cc13)N(C)S(=O)(=O)C2
InChIKey: BIFXFADRRVXKMW-LMSSTIIKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 576.72, ALogP 3.44, HBA 7, HBD 3, PSA 112.9, QED 0.25
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(NCc3ccc(F)cc3)n2)cc1
InChIKey: VHGJVDSEBQVHRX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 preincubated for 5 mins followed by addition of arachidonic acid as substrate measured after 2 mins by fluorescence analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 425.41, ALogP 4.32, HBA 5, HBD 1, PSA 71.95, QED 0.62
Compound (SMILES): Fc1ccc(Cn2c(N3CCC(n4cccn4)CC3)nc3ccccc32)cc1
InChIKey: SDEZSIUXMXPOCO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 375.45, ALogP 4.26, HBA 5, HBD 0, PSA 38.88, QED 0.53
Compound (SMILES): CCc1ccc(CCNC(=O)c2c(O)c(O)cc3c(O)c(-c4c(C)cc5c(C(=O)NCCc6ccc(CC)cc6)c(O)c(O)cc5c4O)c(C)cc23)cc1
InChIKey: YZSWLOZYXMVNST-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of F-BakBH3 from Bcl-2 by fluorescence polarization assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 728.84, ALogP 7.58, HBA 8, HBD 8, PSA 179.58, QED 0.06
Compound (SMILES): CN1C[C@H]2CCN(c3ccc(Cc4ccccc4)cc3)[C@H]2C1
InChIKey: RSDBWOAXNDPNNE-QUCCMNQESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamine H3 receptor
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 292.43, ALogP 3.42, HBA 2, HBD 0, PSA 6.48, QED 0.86
Compound (SMILES): CC(=O)c1ccc(-c2ccc(N3CC[C@@H]4CN(C)C[C@@H]43)cc2)cc1
InChIKey: NCLNAQYDNSHAQF-CTNGQTDRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamine H3 receptor
Measurement: Ki = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 320.44, ALogP 3.7, HBA 3, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): Cc1c(C(=O)c2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2n1Cc1cccc(O[C@H](C(=O)O)C(C)C)c1
InChIKey: GDSCCLCHSVBGDJ-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibition of human PPARalpha receptor by scintillation proximity assay
Measurement: IC50 = 2981 nM (pChEMBL 5.53000020980835)
Descriptors: MW 559.97, ALogP 7.27, HBA 5, HBD 1, PSA 77.76, QED 0.22
Compound (SMILES): COc1ccc(-c2ccc(N3CC[C@@H]4CN(C)C[C@@H]43)cc2)cc1
InChIKey: HCKNLNORNOIIQO-XLIONFOSSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamine H3 receptor
Measurement: Ki = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 308.43, ALogP 3.5, HBA 3, HBD 0, PSA 15.71, QED 0.86
Compound (SMILES): O=C(NC1CCCC1)c1ccc(C#Cc2ccccc2)nc1
InChIKey: GKYRUZWYDPUSOV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEP from human mGluR5 expressed in HEK293 cells after 2 hrs
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 290.37, ALogP 3.15, HBA 2, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(-c3ccc(O)cc3)cs2)cc1
InChIKey: FGKVCWDGKBIRKI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.42, ALogP 2.91, HBA 6, HBD 3, PSA 105.31, QED 0.67
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccccc3)nc3ccccc23)n[nH]1
InChIKey: QITTZHVXBHDUGY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 333.42, ALogP 4.56, HBA 5, HBD 2, PSA 66.49, QED 0.54
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(Cl)c(Cl)c3)nc3ccccc23)n[nH]1
InChIKey: DXMLBGPNBMGQFP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: Ki > 15 nM (pChEMBL 7.823999881744385)
Descriptors: MW 402.31, ALogP 5.86, HBA 5, HBD 2, PSA 66.49, QED 0.42
Compound (SMILES): O=C(Nc1cccc(OC(F)F)c1)c1ccccn1
InChIKey: DVMQKRGCWAAYQR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Displacement of [3H]ML128 from rat mGlu4 receptor expressed in CHO cells after 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 264.23, ALogP 2.94, HBA 3, HBD 1, PSA 51.22, QED 0.92
Compound (SMILES): Cc1cc(-c2ncsc2Cl)c2cccc(OCc3c(C)ccnc3Cn3cccc(C(F)(F)F)c3=O)c2n1
InChIKey: ROMRTXMEQJYJJZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 by microtiter plate assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 557, ALogP 6.83, HBA 7, HBD 0, PSA 69.9, QED 0.23
Compound (SMILES): Cc1cc(Nc2nc(-c3ccncc3)nc3ccccc23)n[nH]1
InChIKey: LGWDGIALCCNBQU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis GST-fused PknB expressed in Escherichia coli assessed as GarA substrate phosphorylation after 30 mins
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 302.34, ALogP 3.47, HBA 5, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC(C)(C)CCCC(C)C)cc13)N(C)S(=O)(=O)CC2
InChIKey: WICLUVROROXQTO-MFMCTBQISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 596.84, ALogP 4.88, HBA 6, HBD 3, PSA 103.67, QED 0.26
Compound (SMILES): Cc1c(Cc2cccc(OCC(=O)O)c2)c2cc(OC(F)(F)F)ccc2n1C(=O)c1ccc(Cl)cc1
InChIKey: MAPNDWGAIMFUJK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibition of human PPARalpha receptor by scintillation proximity assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 517.89, ALogP 6.24, HBA 5, HBD 1, PSA 77.76, QED 0.31
Compound (SMILES): CCN1C[C@H]2CCN(c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]2C1
InChIKey: PLBKGGOLUKCRLT-CTNGQTDRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamine H3 receptor
Measurement: Ki = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 317.44, ALogP 3.76, HBA 3, HBD 0, PSA 30.27, QED 0.86
Compound (SMILES): CC[C@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc32)c1)C(=O)O
InChIKey: QTNLJMSTDKBAOB-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibition of human PPARalpha receptor by scintillation proximity assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 545.94, ALogP 7.02, HBA 5, HBD 1, PSA 77.76, QED 0.23
Compound (SMILES): O=C(O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1
InChIKey: PPJYSSNKSXAVDB-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at recombinant human pFA-CMV fused RXRalpha LBD expressed in HEK293T cells transfected with pFR-luciferase plasmid and pRL-SV40 plasmid incubated for 14 to 16 hrs by dual glo luciferase reporter gene assay
Measurement: EC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 747.83, ALogP 5.23, HBA 3, HBD 2, PSA 66.76, QED 0.42
Compound (SMILES): CCC[C@@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc32)c1)C(=O)O
InChIKey: ZFQAHULOEMHEDO-RUZDIDTESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibition of human PPARalpha receptor by scintillation proximity assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 559.97, ALogP 7.41, HBA 5, HBD 1, PSA 77.76, QED 0.2
Compound (SMILES): O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1
InChIKey: BOFQWVMAQOTZIW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A (unknown origin) measured by LANCEUltra assay
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 373.37, ALogP 3.71, HBA 6, HBD 3, PSA 108.47, QED 0.5
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(OCCN(CC)CC)c(Cl)cc3Cl)nc(N)nc2s1
InChIKey: KQRDVNUCOWRFLN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 482.44, ALogP 4.72, HBA 7, HBD 2, PSA 93.37, QED 0.46
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(-c2ccccc2)cc1)NO
InChIKey: NKGRTRASISLCCZ-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 306.34, ALogP 1.14, HBA 4, HBD 3, PSA 95.5, QED 0.57
Compound (SMILES): CC(C)ON(CC(=O)NO)S(=O)(=O)c1ccc(-c2ccc(OCc3ccc(Cl)cc3)cc2)cc1
InChIKey: DKTYDWAJILHINP-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 504.99, ALogP 4.42, HBA 6, HBD 2, PSA 105.17, QED 0.31
Compound (SMILES): CC(C)ON([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc(-c2ccc(OCc3ccc(Cl)cc3)cc2)cc1
InChIKey: UTCUOTDVVXFCLJ-AREMUKBSSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 547.07, ALogP 5.45, HBA 6, HBD 2, PSA 105.17, QED 0.24
Compound (SMILES): NCCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FUSRAALGPJJIRO-QYVSTXNMSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of full-length PRMT7 (unknown origin) expressed in Sf9 cells using biotinylated H2B as substrate incubated for 60 mins in presence of 3H-SAM by Topcount plate reader analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 340.41, ALogP -0.89, HBA 10, HBD 4, PSA 145.33, QED 0.49
Compound (SMILES): Cc1ccccc1CNC(=O)c1cc(-c2ccco2)nc(N)n1
InChIKey: LDJWWIWFNZKBTC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to adenosine A3 receptor
Measurement: Ki = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 308.34, ALogP 2.56, HBA 5, HBD 2, PSA 94.04, QED 0.77
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@](C)([C@@H](C)O)NC2=O)cc1
InChIKey: DZDQWFNMESAOEG-CGJUFGRASA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]LTT-SRIF-28 from human sst4 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1515.83
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)O)NC2=O)cc1
InChIKey: CRBKELXXBMEXSB-SODMQAKCSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]LTT-SRIF-28 from human sst4 receptor by autoradiography
Measurement: IC50 = 932 nM (pChEMBL 6.03000020980835)
Descriptors: MW 1297.62
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@H](N)Cc3ccccc3)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc3ccc(O)c([125I])c3)NC2=O)cc1
InChIKey: CCIBPTVMFATULO-VSRKPHPHSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]LTT-SRIF-28 from human sst4 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1310.35
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](N(C)C(=O)c3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: VABWJEMMIDGNDC-SWDBKDPZSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]LTT-SRIF-28 from human sst4 receptor by autoradiography
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 1075.33
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](N(C)C(=O)c3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)CSSC[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(N)=O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: IMSYGYSLWIQMRP-XGTQXBEESA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]LTT-SRIF-28 from human sst4 receptor by autoradiography
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1334.64
Compound (SMILES): Nc1nc(C(=O)NCc2cccnc2)cc(-c2ccco2)n1
InChIKey: IYBSZQMNYVYEJE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to adenosine A3 receptor
Measurement: Ki = 6437 nM (pChEMBL 5.190000057220459)
Descriptors: MW 295.3, ALogP 1.64, HBA 6, HBD 2, PSA 106.93, QED 0.76
Compound (SMILES): Nc1cccc(CNC(=O)c2cc(-c3ccco3)nc(N)n2)n1
InChIKey: MPXGXZJPDNLULM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to adenosine A3 receptor
Measurement: Ki = 1483 nM (pChEMBL 5.829999923706055)
Descriptors: MW 310.32, ALogP 1.23, HBA 7, HBD 3, PSA 132.95, QED 0.66
Compound (SMILES): COc1nc(C)cc2c1-c1[nH]c3ccccc3c1CCN2CCc1ccccc1
InChIKey: OUYFJAPLMHCKHR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 383.5, ALogP 5.15, HBA 3, HBD 1, PSA 41.15, QED 0.53
Compound (SMILES): COc1nc(C)cc2c1-c1[nH]c3cc(N4CCN(C)CC4)ccc3c1CCN2CCc1ccccc1
InChIKey: AAWMAJBBHSVQCG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 481.64, ALogP 4.9, HBA 5, HBD 1, PSA 47.63, QED 0.44
Compound (SMILES): Clc1cccc(OC(c2ccccn2)[C@@H]2CCNC2)c1Cl
InChIKey: KWWVMVUZZJMGRZ-ZVDHGWRTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 323.22, ALogP 4.12, HBA 3, HBD 1, PSA 34.15, QED 0.92
Compound (SMILES): CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccccc1Cl
InChIKey: BEYHYOYOCMIKPU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant dihydrofolate reductase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 337.86, ALogP 3.93, HBA 5, HBD 2, PSA 71.77, QED 0.76
Compound (SMILES): CCCN(CCN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C1CCc2c(O)cccc2C1
InChIKey: DQMMOHPPKACCQN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 460.62, ALogP 3.9, HBA 4, HBD 2, PSA 62.81, QED 0.56
Compound (SMILES): Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCN(c2ccc4cc(C#N)ccc4n2)CC1)O3
InChIKey: AIBSVCNXTNBLRF-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: IC50 = 102.1 nM (pChEMBL 6.989999771118164)
Descriptors: MW 451.53, ALogP 3.93, HBA 7, HBD 0, PSA 74.51, QED 0.47
Compound (SMILES): CCOc1ccc(/C=C2\NCCc3cc(OCC)c(OCC)cc32)cc1OCC
InChIKey: OMFNSKIUKYOYRG-MOSHPQCFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.52, ALogP 4.93, HBA 5, HBD 1, PSA 48.95, QED 0.65
Compound (SMILES): CC(C)(CC(=O)NC1CC1)CC(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2
InChIKey: VLDUQTLOJSSOIR-RXAJHBGNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of 11beta-HSD1 in mouse 3T3L1 cells assessed as cortisol level by HTRF assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 375.51, ALogP 1.87, HBA 3, HBD 3, PSA 101.29, QED 0.63
Compound (SMILES): CCCCCCCC/C=C(\CCCCCCCC(=O)O)[N+](=O)[O-]
InChIKey: CQOAKBVRRVHWKV-SAPNQHFASA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate incubated for 5 mins by malachite green dye based spectrophotometry
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 327.47, ALogP 5.71, HBA 3, HBD 1, PSA 80.44, QED 0.22
Compound (SMILES): CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccccc1
InChIKey: QZOQZFJSAYISAP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant dihydrofolate reductase
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 303.41, ALogP 3.28, HBA 5, HBD 2, PSA 71.77, QED 0.78
Compound (SMILES): CN(C)C[C@H]1CCC[C@@H]1c1c[nH]c2ccc(C#N)cc12
InChIKey: RXJIAQGHWRMBEZ-KGLIPLIRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]nisoxetine from human NET expressed in HEK293 cells
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 267.38, ALogP 3.48, HBA 2, HBD 1, PSA 42.82, QED 0.92
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)s2)cc1OCCO
InChIKey: DDXUZSUWYQGZES-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1 expressed in HEK293A cells assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 520.45, ALogP 5.4, HBA 6, HBD 2, PSA 80.68, QED 0.39
Compound (SMILES): C[C@@]12c3ccc4c(c3C(=O)c3occ(c31)C(=O)C[C@H]2O)CCC4=O
InChIKey: SWJBYJJNDIXFSA-KUHUBIRLSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 322.32, ALogP 2.21, HBA 5, HBD 1, PSA 84.58, QED 0.8
Compound (SMILES): N#Cc1cccc(N2CCN(CCN3CCC(C(F)(F)F)CC3)C2=O)c1
InChIKey: ZULQKQGLUORZDC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human dopamine D3 receptor by filtration binding assay
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 366.39, ALogP 3.07, HBA 3, HBD 0, PSA 50.58, QED 0.82
Compound (SMILES): CC(C)=CCc1c2c(c(O)c3c1O[C@H](c1ccc(O)cc1O)CC3=O)C=CC(C)(C)O2
InChIKey: DFVFCZXJTRKRPI-FQEVSTJZSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate preincubated for 10 mins with substrate followed by enzyme addition measured after 15 mins by spectrophotometry
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 422.48, ALogP 5.2, HBA 6, HBD 3, PSA 96.22, QED 0.59
Compound (SMILES): O=C(NC1Cc2ccccc2C1)N1CCC(c2nc(-c3ccccn3)no2)CC1
InChIKey: LIGSTQGIBHCWAB-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.46, ALogP 3.19, HBA 5, HBD 1, PSA 84.15, QED 0.74
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc(-c3ccccn3)no2)CC1
InChIKey: IIPPFWIHUHXQNA-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.46, ALogP 3.58, HBA 5, HBD 1, PSA 84.15, QED 0.74
Compound (SMILES): COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccc(Cl)cc3)c2=O)c1
InChIKey: HQTPDPUYZDOBGZ-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPRL1 in human neutrophiles assessed as induction of intracellular calcium flux by FLIPR3 calcium assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 397.86, ALogP 3.44, HBA 5, HBD 1, PSA 73.22, QED 0.69
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc(-c3cccnc3)no2)CC1
InChIKey: VJCACPMAAVZCPB-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.46, ALogP 3.58, HBA 5, HBD 1, PSA 84.15, QED 0.74
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc(-c3cnccn3)no2)CC1
InChIKey: RUMNCJSUPKAMTM-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.45, ALogP 2.97, HBA 6, HBD 1, PSA 97.04, QED 0.74
Compound (SMILES): O=C(NC1CCc2ccccc2CC1)N1CCC(c2nc(-c3ccccn3)no2)CC1
InChIKey: HRXSTBZYYQOBSY-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.51, ALogP 3.97, HBA 5, HBD 1, PSA 84.15, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(Cc2c(C)[nH]c3nc(N(C)C)ncc23)CC1
InChIKey: ADAZZWTYEBRRHE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH23390 from bovine dopamine D1 receptor
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 380.5, ALogP 2.66, HBA 6, HBD 1, PSA 60.52, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(Cc2c(C)nc3cc(C)nc(C)n23)CC1
InChIKey: LYHPSWFRVIYURV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 365.48, ALogP 2.99, HBA 6, HBD 0, PSA 45.9, QED 0.71
Compound (SMILES): Cc1cc(C)cc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)c1
InChIKey: XGRUEGXUKKXMFE-SFHVURJKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 369.85, ALogP 2.94, HBA 3, HBD 2, PSA 81.99, QED 0.77
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1cccc2c1CCCC2
InChIKey: XYRYUJFFRVXTSV-FQEVSTJZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.89, ALogP 3.2, HBA 3, HBD 2, PSA 81.99, QED 0.74
Compound (SMILES): Cc1nn(C)cc1C(=O)N[C@@H](Cc1cccc(Cl)c1)C(=O)NCC#N
InChIKey: MYBHYCWWPQBNSP-HNNXBMFYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 359.82, ALogP 1.36, HBA 5, HBD 2, PSA 99.81, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(Cc2cnc3cc(C)nc(C)n23)CC1
InChIKey: VGIPYYQGXWSQEJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 351.45, ALogP 2.68, HBA 6, HBD 0, PSA 45.9, QED 0.72
Compound (SMILES): O=C(O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1C1CCCC1
InChIKey: WVSBGSNVCDAMCF-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of human CAMKK2 using CAMKKtide as substrate assessed as residual activity by [gamma-33P]-ATP assay relative to control
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 382.46, ALogP 6.25, HBA 2, HBD 2, PSA 65.98, QED 0.44
Compound (SMILES): O=c1cc(O)nc(SCc2ccccc2Cl)[nH]1
InChIKey: DSJYNPLTSJKLJG-UHFFFAOYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 268.73, ALogP 2.42, HBA 4, HBD 2, PSA 65.98, QED 0.66
Compound (SMILES): Cc1cc(N2CCN(CCC#N)CC2)cc2nc(-c3c(NC[C@@H](O)c4ccccc4Cl)cc[nH]c3=O)[nH]c12
InChIKey: SLFIVXXZOYCJGB-XMMPIXPASA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 532.05, ALogP 4.06, HBA 7, HBD 4, PSA 124.07, QED 0.27
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)[C@](O)(c1cccs1)C1CCCC1.[Br-]
InChIKey: QYOYLHDCZNMWNQ-GHFJOUEHSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to muscarinic M3 receptor
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 470.66, ALogP 4.75, HBA 5, HBD 1, PSA 55.76, QED 0.33
Compound (SMILES): N[C@H]1Cn2c(nc3cnc(Cl)cc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: PDOJWNLODLVZFW-KHEMJLMASA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in baculovirus by continuous fluorescent assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 352.75, ALogP 3.17, HBA 4, HBD 1, PSA 56.73, QED 0.54
Compound (SMILES): Cn1c(=O)cc(Nc2cc(C(=O)NC3CC3)ccc2Cl)c2cnn(-c3ccc(F)cc3F)c21
InChIKey: GMAPGSSLWYRDFG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 469.88, ALogP 4.29, HBA 6, HBD 2, PSA 80.95, QED 0.46
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)c3ccc(O)c(O)c3)n2-c2ccccc2)cc1
InChIKey: ARCCWIRTDHVJAI-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of N-terminal 6xHis-tagged (378-566) catalytic domain of Cdc25B expressed in Escherichia coli after 20 mins by by fluorescent plate reader assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 433.49, ALogP 4.33, HBA 8, HBD 2, PSA 97.47, QED 0.25
Compound (SMILES): N#Cc1ccnc(OC[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)c1
InChIKey: HQWMAFCDWCDARE-CVEARBPZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 418.42, ALogP 2.7, HBA 5, HBD 1, PSA 92.24, QED 0.7
Compound (SMILES): CC(F)(F)C(=O)NC[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: NPLNAXBGJDKWEL-NEPJUHHUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 407.38, ALogP 2.13, HBA 3, HBD 2, PSA 75.43, QED 0.54