lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1ccc(C(=O)NC2CC(NC(=O)OCc3ccccc3)CCC2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: LAPGFBUSBADRJT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 642.7, ALogP 4.92, HBA 6, HBD 4, PSA 125.63, QED 0.23
Compound (SMILES): CSc1ccc(C(=O)NC2CC(N)CCC2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: QTKCWSWFIHFYPN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 227.5 nM (pChEMBL 6.639999866485596)
Descriptors: MW 508.57, ALogP 2.95, HBA 5, HBD 4, PSA 113.32, QED 0.43
Compound (SMILES): CN(C)C1CCC(NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(NCc2ccc3[nH]ccc3c2)C1
InChIKey: RLHHXPKOCQVXFH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 515.58, ALogP 3.67, HBA 4, HBD 4, PSA 89.26, QED 0.37
Compound (SMILES): C=CCNCC(O)COc1cccc2c(=O)c3ccccc3oc12.Cl
InChIKey: HOBUYAMLABQIHQ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]CGP12177 from beta-1 adrenergic receptor in rat cerebral cortex by liquid scintillation counting
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 325.36, ALogP 2.46, HBA 5, HBD 2, PSA 71.7, QED 0.4
Compound (SMILES): CC(CO)(CO)NCC(O)COc1cccc2c(=O)c3ccccc3oc12.Cl
InChIKey: JZXXIVXYTHSSFM-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]CGP12177 from beta-1 adrenergic receptor in rat cerebral cortex by liquid scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 373.41, ALogP 1.02, HBA 7, HBD 4, PSA 112.16, QED 0.44
Compound (SMILES): C=CCNCC(O)COc1ccc2c(=O)c3ccccc3oc2c1.Cl
InChIKey: UBIKDEYAFYLHGN-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]CGP12177 from beta-1 adrenergic receptor in rat cerebral cortex by liquid scintillation counting
Measurement: Ki = 44400 nM (pChEMBL 4.349999904632568)
Descriptors: MW 325.36, ALogP 2.46, HBA 5, HBD 2, PSA 71.7, QED 0.4
Compound (SMILES): C=CCNCC(O)COc1ccc2oc3ccccc3c(=O)c2c1.Cl
InChIKey: ISORAYJBRXOZOY-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]CGP12177 from beta-1 adrenergic receptor in rat cerebral cortex by liquid scintillation counting
Measurement: Ki = 30900 nM (pChEMBL 4.510000228881836)
Descriptors: MW 325.36, ALogP 2.46, HBA 5, HBD 2, PSA 71.7, QED 0.4
Compound (SMILES): CN(C)C(=O)Cc1nn(-c2ccccc2)c(=O)c2c1c1ccc(Cl)cc1n2C
InChIKey: HJSQVJOROCIILI-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Binding affinity to human PBR
Measurement: Kd = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 394.86, ALogP 3.16, HBA 5, HBD 0, PSA 60.13, QED 0.54
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccc(OC)cc2)nn2c(C)cc(C)nc12
InChIKey: ILZWUAWCTNWSFZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 366.47, ALogP 3.43, HBA 5, HBD 0, PSA 59.73, QED 0.67
Compound (SMILES): CC(=O)Nc1nc(-c2cccc(C)n2)c(-c2ccc3ncnn3c2)[nH]1
InChIKey: QSWBAZYLMAEIQJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Binding affinity to human TGFBR1
Measurement: Ki = 2.95 nM (pChEMBL 8.529999732971191)
Descriptors: MW 333.36, ALogP 2.45, HBA 6, HBD 2, PSA 100.86, QED 0.6
Compound (SMILES): CC(=O)Nc1nc(-c2ccc(F)c(C)n2)c(-c2ccc3ncnn3c2)[nH]1
InChIKey: CLWJRULKTFGNLL-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Binding affinity to human TGFBR1
Measurement: Ki = 2.07 nM (pChEMBL 8.680000305175781)
Descriptors: MW 351.35, ALogP 2.59, HBA 6, HBD 2, PSA 100.86, QED 0.59
Compound (SMILES): Cc1nc(-c2nc(NC(=O)C(C)C)[nH]c2-c2ccc3nccnc3c2)ccc1F
InChIKey: AKXGHZQCJYYVLK-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Binding affinity to human TGFBR1
Measurement: Ki > 28000 nM (pChEMBL 4.552999973297119)
Descriptors: MW 390.42, ALogP 4.12, HBA 5, HBD 2, PSA 96.45, QED 0.55
Compound (SMILES): CCC(=O)Nc1nc(-c2ccc(F)c(C)n2)c(-c2ccc3nccnc3c2)[nH]1
InChIKey: DOKAGOPQYHILMX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Binding affinity to human TGFBR1
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 376.4, ALogP 3.88, HBA 5, HBD 2, PSA 96.45, QED 0.56
Compound (SMILES): COCC(=O)Nc1nc(-c2ccc(F)c(C)n2)c(-c2ccc3nccnc3c2)[nH]1
InChIKey: KONHKQGHKVXMTF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Binding affinity to human TGFBR1
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 392.39, ALogP 3.11, HBA 6, HBD 2, PSA 105.68, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc(C#Cc2ccc(=O)n(C(F)F)c2)cc1
InChIKey: NJUWUIVNANIRAU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by enzyme immuno assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 323.32, ALogP 2.05, HBA 4, HBD 0, PSA 56.14, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(C#Cc2ccc(=O)n(C(F)F)c2)cc1
InChIKey: NGMLZRLOVANOEB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by enzyme immuno assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 324.31, ALogP 1.29, HBA 4, HBD 1, PSA 82.16, QED 0.85
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1C/C=C\C[C@H]2[C@@H](Cc3ccccc3)C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O
InChIKey: XRNWGSINTQPCAV-IXSUYCQFSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of fluorescent SM5F peptide from His-tagged human XIAP BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 528.7, ALogP 3.45, HBA 4, HBD 3, PSA 90.54, QED 0.48
Compound (SMILES): O=C(CCCl)c1ccc(O)cc1
InChIKey: QRXBKSZGQHXBDO-UHFFFAOYSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50554
Assay: Inhibition of GABA transaminase in rat brain by Kitz-Wilson plot
Measurement: IC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 184.62, ALogP 2.2, HBA 2, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): COc1cc([C@@H]2[C@@H](C)[C@@H](C)[C@@H]2c2ccc(O)c(OC)c2)ccc1O
InChIKey: QDBUCXMBHJMGCN-JARDSOJUSA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant Rv3273 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 328.41, ALogP 4.27, HBA 4, HBD 2, PSA 58.92, QED 0.88
Compound (SMILES): CCC(=O)Nc1cc(N2CCC[C@@H]2COC)nc(-n2nc(C)cc2C)n1
InChIKey: SIFGOPVTYSLYLX-CQSZACIVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 358.45, ALogP 2.24, HBA 7, HBD 1, PSA 85.17, QED 0.85
Compound (SMILES): COC[C@H]1CCCN1c1cc(NC(=O)NC(C)C)nc(-n2nc(C)cc2C)n1
InChIKey: MTZHACHOHNFIFR-OAHLLOKOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 387.49, ALogP 2.42, HBA 7, HBD 2, PSA 97.2, QED 0.79
Compound (SMILES): COC[C@H]1CCCN1c1cc(NC(=O)CC(C)C)nc(-n2nc(C)cc2C)n1
InChIKey: CKWQSSKRPNSISV-MRXNPFEDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 386.5, ALogP 2.88, HBA 7, HBD 1, PSA 85.17, QED 0.79
Compound (SMILES): CCN(CC)c1cc(NC(C)=O)nc(-n2nc(C)cc2C)n1
InChIKey: WGINQISWUSBVEU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 302.38, ALogP 2.08, HBA 6, HBD 1, PSA 75.94, QED 0.91
Compound (SMILES): CC(=O)Nc1cc(N2CCCC2)nc(-n2nc(C)cc2C)n1
InChIKey: SUSJUEJXDAVAEM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 300.37, ALogP 1.84, HBA 6, HBD 1, PSA 75.94, QED 0.94
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(-c4ccccc4CN(C)C)cc23)ccc2[nH]ccc12
InChIKey: NGEJXMPZKYWYCI-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human full length PKCdelta
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 437.57, ALogP 6.43, HBA 5, HBD 2, PSA 67.74, QED 0.33
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(-c4csc(CN(C)C)c4)cc23)ccc2[nH]ccc12
InChIKey: YSWBUBWIVNTGAC-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human full length PKCdelta
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 443.6, ALogP 6.49, HBA 6, HBD 2, PSA 67.74, QED 0.33
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(-c4cncc(CN(C)C)c4)cc23)ccc2[nH]ccc12
InChIKey: QGLALYPAHULRIM-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human full length PKCdelta
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 438.56, ALogP 5.82, HBA 6, HBD 2, PSA 80.63, QED 0.36
Compound (SMILES): COc1ccccc1-c1cc2c(Nc3ccc4[nH]ccc4c3C)c(C#N)cnc2s1
InChIKey: ZYTAPJWMMBTUHH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 410.5, ALogP 6.38, HBA 5, HBD 2, PSA 73.73, QED 0.36
Compound (SMILES): COc1cc2ncc(C(N)=O)c(Nc3ccccc3Cl)c2cc1OC
InChIKey: HBWPCUHTARMVOQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of His-tagged CSF1R catalytic domain expressed in baculovirus by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 357.8, ALogP 3.75, HBA 5, HBD 2, PSA 86.47, QED 0.73
Compound (SMILES): COc1cc2ncc(C(N)=O)c(Nc3ccccc3Br)c2cc1OC
InChIKey: BEGKILNSQXLQLG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of His-tagged CSF1R catalytic domain expressed in baculovirus by HTRF assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 402.25, ALogP 3.86, HBA 5, HBD 2, PSA 86.47, QED 0.68
Compound (SMILES): COc1cc2ncc(C(N)=O)c(Nc3ccccc3C)c2cc1OC
InChIKey: JNNOHWDGLCJHHQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of His-tagged CSF1R catalytic domain expressed in baculovirus by HTRF assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 337.38, ALogP 3.4, HBA 5, HBD 2, PSA 86.47, QED 0.74
Compound (SMILES): COc1cc2ncc(C(N)=O)c(Nc3cccc(F)c3)c2cc1OC
InChIKey: YXLJPFPPJKMUSW-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of His-tagged CSF1R catalytic domain expressed in baculovirus by HTRF assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 341.34, ALogP 3.23, HBA 5, HBD 2, PSA 86.47, QED 0.74
Compound (SMILES): COc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3)c2cc1OC
InChIKey: PDHPVHXEKOECNM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of His-tagged CSF1R catalytic domain expressed in baculovirus by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 357.8, ALogP 3.75, HBA 5, HBD 2, PSA 86.47, QED 0.73
Compound (SMILES): Nc1cc(-c2cccnc2)nc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)n1
InChIKey: WIJFJYQZPKKYEV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 411.47, ALogP 3.57, HBA 7, HBD 4, PSA 131.84, QED 0.36
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3ccc(N4CCOCC4)nc3)n2)cc1
InChIKey: CDPNFGOHRPBODK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 481.56, ALogP 3.82, HBA 8, HBD 3, PSA 118.29, QED 0.34
Compound (SMILES): CN1CCN(c2ccc(-c3ccnc(NCc4ccc(C(=O)Nc5ccccc5N)cc4)n3)cn2)CC1
InChIKey: FAXVPGVAXAHKSU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 494.6, ALogP 3.74, HBA 8, HBD 3, PSA 112.3, QED 0.33
Compound (SMILES): CSc1ccc(-c2ccnc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)cn1
InChIKey: KKJKHBRDXSWOJW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 442.55, ALogP 4.71, HBA 7, HBD 3, PSA 105.82, QED 0.28
Compound (SMILES): COCCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C)CC1
InChIKey: KGVQZJHSSDOJHG-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.51, ALogP 3.13, HBA 7, HBD 2, PSA 92.95, QED 0.49
Compound (SMILES): Nc1cccc2c(=O)[nH]ccc12
InChIKey: SVASVGVAQIVSEZ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 160.18, ALogP 1.11, HBA 2, HBD 2, PSA 58.88, QED 0.57
Compound (SMILES): NC(=O)c1cccc2cc(-c3ccccc3)cnc12
InChIKey: DFGJDJRADWQKAW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 by Trevigen colorimetric assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 248.28, ALogP 3, HBA 2, HBD 1, PSA 55.98, QED 0.76
Compound (SMILES): NC(=O)c1cccc2cc(-c3cccc(C(F)(F)F)c3)cnc12
InChIKey: SVBJVSUKCREZLI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 by Trevigen colorimetric assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 316.28, ALogP 4.02, HBA 2, HBD 1, PSA 55.98, QED 0.78
Compound (SMILES): NC(=O)c1cccc2cccnc12
InChIKey: HPQRQAOVNXWEEQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 by Trevigen colorimetric assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 172.19, ALogP 1.33, HBA 2, HBD 1, PSA 55.98, QED 0.71
Compound (SMILES): Cc1cnc2c(C(N)=O)cccc2c1
InChIKey: BRQFPNHEOMCVCI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 by Trevigen colorimetric assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 186.21, ALogP 1.64, HBA 2, HBD 1, PSA 55.98, QED 0.74
Compound (SMILES): C#Cc1cnc2c(C(N)=O)cccc2c1
InChIKey: FVYCGVPNXRWDOH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 by Trevigen colorimetric assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 196.21, ALogP 1.31, HBA 2, HBD 1, PSA 55.98, QED 0.7
Compound (SMILES): CCc1cnc2c(C(N)=O)cccc2c1
InChIKey: ACADFMJVXMCIFY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 by Trevigen colorimetric assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 200.24, ALogP 1.9, HBA 2, HBD 1, PSA 55.98, QED 0.8
Compound (SMILES): C=Cc1cnc2c(C(N)=O)cccc2c1
InChIKey: CODIVOZOEAWHDX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 by Trevigen colorimetric assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 198.22, ALogP 1.98, HBA 2, HBD 1, PSA 55.98, QED 0.8
Compound (SMILES): CC[C@H](NC(=O)c1c(N)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: WHYVQTNGHLVEHF-FQEVSTJZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity to NK3 receptor
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 381.48, ALogP 5.37, HBA 3, HBD 2, PSA 68.01, QED 0.49
Compound (SMILES): CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3cc(F)c(F)cc3F)=C1N(Cc1ccc(F)c(F)c1)C(=O)C2
InChIKey: KULJDQIWCRJQBU-FNORWQNLSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 540.51, ALogP 4.62, HBA 4, HBD 1, PSA 83.55, QED 0.33
Compound (SMILES): COc1cccc(CN2C(=O)CC3(C)CCCC(/C=C/C(=O)NS(=O)(=O)c4cc(F)c(F)cc4F)=C23)c1
InChIKey: QKTSDELULQUJEE-CMDGGOBGSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 534.56, ALogP 4.35, HBA 5, HBD 1, PSA 92.78, QED 0.42
Compound (SMILES): CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)cc(Cl)c3)=C1N(Cc1ccc(Cl)cc1Cl)C(=O)C2
InChIKey: JWJZYDFHGWHTEZ-FNORWQNLSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 588.34, ALogP 6.54, HBA 4, HBD 1, PSA 83.55, QED 0.39
Compound (SMILES): CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)cc(Cl)c3)=C1N(Cc1ccc(F)c(F)c1)C(=O)C2
InChIKey: AIEHEPFQGINRGI-FNORWQNLSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 555.43, ALogP 5.51, HBA 4, HBD 1, PSA 83.55, QED 0.48
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(C)(=O)=O)c(OC)c1
InChIKey: GVXZIDMCXUICPR-HFSMHLIXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L by fluorescence assay
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 509.63, ALogP 2, HBA 7, HBD 3, PSA 139.9, QED 0.44
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(C)(=O)=O)cc1OC
InChIKey: DOPWKZJMYVHQGX-HFSMHLIXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L by fluorescence assay
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 509.63, ALogP 2, HBA 7, HBD 3, PSA 139.9, QED 0.44
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(C)(=O)=O)c(C)c1
InChIKey: UAEAHQWORKLQQF-SESVDKBCSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L by fluorescence assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 493.63, ALogP 2.3, HBA 6, HBD 3, PSA 130.67, QED 0.48
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(C)(=O)=O)cc1C
InChIKey: QCRGWTCBYZUSJE-SESVDKBCSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L by fluorescence assay
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 493.63, ALogP 2.3, HBA 6, HBD 3, PSA 130.67, QED 0.48
Compound (SMILES): CCOC(=O)CCC(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: YGFKGMORTVGKLL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 304.37, ALogP 3.09, HBA 5, HBD 1, PSA 68.29, QED 0.83
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)c1ccncc1
InChIKey: PUUUVNHZQJNJSV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: IC50 = 753 nM (pChEMBL 6.119999885559082)
Descriptors: MW 281.34, ALogP 3.46, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1nc(-c2ccccc2)cs1
InChIKey: WOJRHCOBUKJCAJ-VAWYXSNFSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 306.39, ALogP 4.46, HBA 3, HBD 1, PSA 41.99, QED 0.72
Compound (SMILES): CC(=O)[C@@H]1C[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N[N+](=O)[O-])CN1.O=C(O)C(F)(F)F
InChIKey: SSMMRJJVQPCURX-RDTSDOJCSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 329.36, ALogP -2.16, HBA 7, HBD 6, PSA 175.27, QED 0.1
Compound (SMILES): CC(=O)[C@H]1CNC[C@@H]1NC(=O)[C@@H](N)CCCNC(=N)N[N+](=O)[O-].O=C(O)C(F)(F)F
InChIKey: DELJQEGVDYHUFN-RDTSDOJCSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 329.36, ALogP -2.31, HBA 7, HBD 6, PSA 175.27, QED 0.09
Compound (SMILES): N=C(NCCC[C@H](N)CNCCN)N[N+](=O)[O-].O=C(O)C(F)(F)F
InChIKey: FKOCATWPAKSWMY-FJXQXJEOSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 247.3, ALogP -2.05, HBA 6, HBD 6, PSA 155.12, QED 0.09
Compound (SMILES): N=C(NCCC[C@H](N)CNc1ccccc1CCN)N[N+](=O)[O-].O=C(O)C(F)(F)F
InChIKey: CRPYPAWSGUQINX-YDALLXLXSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 323.4, ALogP 0.01, HBA 6, HBD 6, PSA 155.12, QED 0.12
Compound (SMILES): Cl.NCCN[C@@H]1CNC[C@@H]1Cc1cccc(N)n1
InChIKey: UYMTXWHEKWBZOZ-QLSWKGBWSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 235.34, ALogP -0.66, HBA 5, HBD 4, PSA 88.99, QED 0.54
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2cccc(Cl)c2)c1.Cl
InChIKey: PUQMNCZJEWOWHU-ZKKBRJJYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 373.93, ALogP 2.14, HBA 5, HBD 4, PSA 75, QED 0.53
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2ccc(C(F)(F)F)cc2)c1.Cl
InChIKey: NSTQDRFLKOFZFU-ZKKBRJJYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 407.48, ALogP 2.5, HBA 5, HBD 4, PSA 75, QED 0.51
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2ccc(F)cc2)c1.Cl
InChIKey: MOZLHRKCAWGVML-ZKKBRJJYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 357.48, ALogP 1.62, HBA 5, HBD 4, PSA 75, QED 0.54
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2cccc(C(F)(F)F)c2)c1.Cl
InChIKey: YKUGHTTVCFYQDE-ZKKBRJJYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 407.48, ALogP 2.5, HBA 5, HBD 4, PSA 75, QED 0.51
Compound (SMILES): Cc1cccc(CNCCN[C@@H]2CNC[C@@H]2Cc2cc(C)cc(N)n2)c1.Cl
InChIKey: VHFCPZVOJYGTPS-VKLKMBQZSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 353.51, ALogP 1.79, HBA 5, HBD 4, PSA 75, QED 0.54
Compound (SMILES): COc1ccc(CN(C)C)cc1-c1cc2c(Nc3ccc4[nH]ccc4c3C)c(C#N)cnc2s1
InChIKey: GQKHMFJDTFXZNM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 467.6, ALogP 6.44, HBA 6, HBD 2, PSA 76.97, QED 0.3
Compound (SMILES): CCOc1ccc(CN(C)C)cc1-c1cc2c(Nc3ccc4[nH]ccc4c3C)c(C#N)cnc2s1
InChIKey: MVYBDSJHHWQUEP-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human full length PKCdelta
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 481.63, ALogP 6.83, HBA 6, HBD 2, PSA 76.97, QED 0.27
Compound (SMILES): Cc1ccc(CN(C)C)cc1-c1cc2c(Nc3ccc4[nH]ccc4c3C)c(C#N)cnc2s1
InChIKey: JJFJVIQFBDEVSN-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human full length PKCdelta
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 451.6, ALogP 6.74, HBA 5, HBD 2, PSA 67.74, QED 0.31
Compound (SMILES): COc1c(CN(C)C)cccc1-c1cc2c(Nc3ccc4[nH]ccc4c3C)c(C#N)cnc2s1
InChIKey: ZBGKNKIERAXNKR-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human full length PKCdelta
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 467.6, ALogP 6.44, HBA 6, HBD 2, PSA 76.97, QED 0.3
Compound (SMILES): COc1cc2ncc(C(N)=O)c(Nc3cccc(C)c3)c2cc1OC
InChIKey: ZUYHEHLUXQEGAR-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of His-tagged CSF1R catalytic domain expressed in baculovirus by HTRF assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 337.38, ALogP 3.4, HBA 5, HBD 2, PSA 86.47, QED 0.74
Compound (SMILES): COc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3)c2cc1OC
InChIKey: IDQBBASBPGPXKK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of His-tagged CSF1R catalytic domain expressed in baculovirus by HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 341.34, ALogP 3.23, HBA 5, HBD 2, PSA 86.47, QED 0.74
Compound (SMILES): COc1cc2ncc(C(N)=O)c(Nc3ccc(Cl)cc3)c2cc1OC
InChIKey: WOEYXCYMEBMDRV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of His-tagged CSF1R catalytic domain expressed in baculovirus by HTRF assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 357.8, ALogP 3.75, HBA 5, HBD 2, PSA 86.47, QED 0.73
Compound (SMILES): COc1ccc(Nc2c(C(N)=O)cnc3cc(OC)c(OC)cc23)cc1
InChIKey: ZBTKGEFFOKQWGN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of His-tagged CSF1R catalytic domain expressed in baculovirus by HTRF assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 353.38, ALogP 3.1, HBA 6, HBD 2, PSA 95.7, QED 0.71
Compound (SMILES): COc1cc2ncc(C(N)=O)c(Nc3ccc(N(C)C)cc3)c2cc1OC
InChIKey: YGLKAAKDFFGUNT-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of His-tagged CSF1R catalytic domain expressed in baculovirus by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 366.42, ALogP 3.16, HBA 6, HBD 2, PSA 89.71, QED 0.7
Compound (SMILES): N#Cc1ccc(-c2ccnc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)cn1
InChIKey: LEXDNRITRWDWDN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 421.46, ALogP 3.86, HBA 7, HBD 3, PSA 129.61, QED 0.4
Compound (SMILES): COCOC(C)(C)c1ccc(-c2ccnc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)cn1
InChIKey: HLOQFDAATGAIOL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 498.59, ALogP 4.84, HBA 8, HBD 3, PSA 124.28, QED 0.21
Compound (SMILES): CC(C)(O)c1ccc(-c2ccnc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)cn1
InChIKey: HYNNNJMXSVQVCA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 454.53, ALogP 4.21, HBA 7, HBD 4, PSA 126.05, QED 0.31
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccnc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)cn1
InChIKey: OQBTZGWJYHJXRO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 467.53, ALogP 3.69, HBA 7, HBD 3, PSA 126.13, QED 0.35
Compound (SMILES): COCCOc1cc2ncc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCN(C)CC1
InChIKey: HJBIOYGBCCKLGS-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 467.55, ALogP 3.3, HBA 7, HBD 2, PSA 92.95, QED 0.49
Compound (SMILES): CC#Cc1cnc2c(C(N)=O)cccc2c1
InChIKey: IUUKYHUSWYCGAA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 by Trevigen colorimetric assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 210.24, ALogP 1.71, HBA 2, HBD 1, PSA 55.98, QED 0.73
Compound (SMILES): COc1ccc(-c2cnc3c(C(N)=O)cccc3c2)cc1
InChIKey: UGSBKCQMUULOFC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 by Trevigen colorimetric assay
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 278.31, ALogP 3.01, HBA 3, HBD 1, PSA 65.21, QED 0.8
Compound (SMILES): Cc1ccc(-c2cnc3c(C(N)=O)cccc3c2)cc1
InChIKey: LYXWNUZBSDEHEC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 by Trevigen colorimetric assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 262.31, ALogP 3.31, HBA 2, HBD 1, PSA 55.98, QED 0.77
Compound (SMILES): N#Cc1ccc(-c2cnc3c(C(N)=O)cccc3c2)cc1
InChIKey: YPRXWWMYARFAIR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 by Trevigen colorimetric assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 273.3, ALogP 2.87, HBA 3, HBD 1, PSA 79.77, QED 0.78
Compound (SMILES): Cc1ccc2cccc(C(N)=O)c2n1
InChIKey: FKDAECIKJPVBCN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 by Trevigen colorimetric assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 186.21, ALogP 1.64, HBA 2, HBD 1, PSA 55.98, QED 0.74
Compound (SMILES): CCc1ccc2cccc(C(N)=O)c2n1
InChIKey: DFEARBGMUARFKD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 by Trevigen colorimetric assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 200.24, ALogP 1.9, HBA 2, HBD 1, PSA 55.98, QED 0.8
Compound (SMILES): NC(=O)c1cccc2ccc(-c3ccccc3)nc12
InChIKey: BNQJEMTZUOVMLM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 by Trevigen colorimetric assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 248.28, ALogP 3, HBA 2, HBD 1, PSA 55.98, QED 0.76
Compound (SMILES): CC[C@H](NC(=O)c1c(N)c(-c2ccccc2F)nc2ccccc12)c1ccccc1
InChIKey: UYRWKBGISIWINJ-FQEVSTJZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity to NK3 receptor
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 399.47, ALogP 5.5, HBA 3, HBD 2, PSA 68.01, QED 0.47
Compound (SMILES): CC[C@H](NC(=O)c1c(N)c(-c2cccc(F)c2)nc2ccccc12)c1ccccc1
InChIKey: NVWGATMYFMKIAB-FQEVSTJZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity to NK3 receptor
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 399.47, ALogP 5.5, HBA 3, HBD 2, PSA 68.01, QED 0.47
Compound (SMILES): CC[C@H](NC(=O)c1c(N)c(-c2ccc(F)cc2)nc2ccccc12)c1ccccc1
InChIKey: LFPHCJQVYUTBSB-FQEVSTJZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity to NK3 receptor
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 399.47, ALogP 5.5, HBA 3, HBD 2, PSA 68.01, QED 0.47
Compound (SMILES): Nc1c(-c2ccccc2)nc2ccccc2c1C(=O)N[C@H](c1ccccc1)C1CC1
InChIKey: IJZKXXAVXWWWOP-XMMPIXPASA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity to NK3 receptor
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 393.49, ALogP 5.37, HBA 3, HBD 2, PSA 68.01, QED 0.48
Compound (SMILES): C=CCN(C)Cc1ccc(-c2ccc(C(=O)c3ccc(Br)cc3)cc2)cc1.Cl
InChIKey: MCMDJJBPNGLKKM-UHFFFAOYSA-N
Target: Cycloartenol synthase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P38605
Assay: Inhibition of Arabidopsis thaliana cycloartenol synthase expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 420.35, ALogP 5.96, HBA 2, HBD 0, PSA 20.31, QED 0.35
Compound (SMILES): CCCN1CCN(c2cccc(C#N)c2)CC1
InChIKey: PZPVLBXASPDCHR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human D2S receptor high affinity site expressed in HEK293 cells
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 229.33, ALogP 2.09, HBA 3, HBD 0, PSA 30.27, QED 0.79
Compound (SMILES): CC12CCCC(CCC(=O)NS(=O)(=O)c3cc(F)c(F)cc3F)=C1N(Cc1ccc(F)c(F)c1)C(=O)C2
InChIKey: XDKFRUVPYYENCA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 542.53, ALogP 4.84, HBA 4, HBD 1, PSA 83.55, QED 0.4
Compound (SMILES): C[C@]12CCC[C@@H](CCC(=O)NS(=O)(=O)c3cc(F)c(F)cc3F)[C@H]1N(Cc1ccc(F)c(F)c1)C(=O)C2
InChIKey: FWRQPEWHOCLADA-WOMWNREXSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 556.9 nM (pChEMBL 6.25)
Descriptors: MW 544.54, ALogP 4.57, HBA 4, HBD 1, PSA 83.55, QED 0.41
Compound (SMILES): COC(=O)C12CCCC(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)=C1N(Cc1ccc(F)c(F)c1)C(=O)C2
InChIKey: JMAZPDSSFIMAQZ-FNORWQNLSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 605.47, ALogP 4.72, HBA 7, HBD 1, PSA 109.85, QED 0.36
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(C)(=O)=O)c(Cl)c1
InChIKey: KQXQLJBYHQUENE-YSIASYRMSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L by fluorescence assay
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 514.04, ALogP 2.64, HBA 6, HBD 3, PSA 130.67, QED 0.46
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: AUHGCZBDMMKSIJ-YSIASYRMSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L by fluorescence assay
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 497.59, ALogP 2.13, HBA 6, HBD 3, PSA 130.67, QED 0.48
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(C)(=O)=O)c(C(C)=O)c1
InChIKey: JHYLMMFATBCMQI-ILWGZMRPSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L by fluorescence assay
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 521.64, ALogP 2.19, HBA 7, HBD 3, PSA 147.74, QED 0.4
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)c(C)c1
InChIKey: ZTAFLDIJAATCDC-AYRHNUGRSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L by fluorescence assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 555.7, ALogP 3.73, HBA 6, HBD 3, PSA 130.67, QED 0.41
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2nc(-c3ccccc3)cs2)cc(OC)c1
InChIKey: BWBYUECOZPJPMH-CMDGGOBGSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: IC50 = 4533 nM (pChEMBL 5.340000152587891)
Descriptors: MW 366.44, ALogP 4.48, HBA 5, HBD 1, PSA 60.45, QED 0.65
Compound (SMILES): CCOC(=O)CCC(=O)Nc1nc2c(s1)CCCC2
InChIKey: DAGVHESRBXBYMM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: IC50 = 12399 nM (pChEMBL 4.909999847412109)
Descriptors: MW 282.37, ALogP 2.3, HBA 5, HBD 1, PSA 68.29, QED 0.84
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2nc3c(s2)CCCC3)cc(OC)c1
InChIKey: FUNCDLLJRBQKKA-BQYQJAHWSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: IC50 = 9332 nM (pChEMBL 5.03000020980835)
Descriptors: MW 344.44, ALogP 3.69, HBA 5, HBD 1, PSA 60.45, QED 0.84
Compound (SMILES): CCOc1ccc(-c2csc(/N=C/c3c[nH]c4ccccc34)n2)c(OCC)c1
InChIKey: BQOKRGNGLBKKAI-ZMOGYAJESA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 391.5, ALogP 5.84, HBA 5, HBD 1, PSA 59.5, QED 0.4
Compound (SMILES): O=C1NCCn2cnc3cccc1c32
InChIKey: OCWIBGIXQMKKSP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 187.2, ALogP 0.78, HBA 3, HBD 1, PSA 46.92, QED 0.66
Compound (SMILES): O=C1NCCn2c(CCc3ccccc3)nc3cccc1c32
InChIKey: KYJSWIHLMFXRJY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 291.35, ALogP 2.56, HBA 3, HBD 1, PSA 46.92, QED 0.81
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2ccc(Cl)c(Cl)c2)c1.Cl
InChIKey: VNAGNHYRKAFWKI-WRRDZZDISA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 408.38, ALogP 2.79, HBA 5, HBD 4, PSA 75, QED 0.51
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2ccc(Cl)cc2Cl)c1.Cl
InChIKey: MFXAHSHTIBBMQS-WRRDZZDISA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 408.38, ALogP 2.79, HBA 5, HBD 4, PSA 75, QED 0.51
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCCc2ccccc2)c1.Cl
InChIKey: ZUBWFXRIAMALNC-VKLKMBQZSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 353.51, ALogP 1.52, HBA 5, HBD 4, PSA 75, QED 0.51
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCCc2ccc(F)cc2)c1.Cl
InChIKey: SXTHVUMOAIVJKU-YFUYRHFLSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 371.5, ALogP 1.66, HBA 5, HBD 4, PSA 75, QED 0.5
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCCc2cccc(F)c2)c1
InChIKey: PUOKPLCASUFBAN-FXAWDEMLSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 371.5, ALogP 1.66, HBA 5, HBD 4, PSA 75, QED 0.5
Compound (SMILES): O/N=C/c1cc(-c2ccc(O)cc2)ccc1O
InChIKey: INQGQXOIWVULMW-RIYZIHGNSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at full-length human estrogen receptor beta expressed in human HEC1 cells assessed as transcriptional activation after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 229.24, ALogP 2.57, HBA 4, HBD 3, PSA 73.05, QED 0.42
Compound (SMILES): COc1ccc(-c2ccc(O)c(/C=N/O)c2)cc1
InChIKey: VKFBQDWUIAMZAJ-OQLLNIDSSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human H1299 cells assessed as inhibition of 2-deoxy-D-[3H]-glucose uptake incubated for 15 mins prior to 2-deoxy-D-[3H]-glucose addition measured after 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 243.26, ALogP 2.88, HBA 4, HBD 2, PSA 62.05, QED 0.49
Compound (SMILES): O/N=C/c1cc(-c2ccc(O)c(F)c2)ccc1O
InChIKey: ZDSSMGFPICRDHW-VIZOYTHASA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]E2 from full-length human ERbeta after 18 to 24 hrs by radiometric assay
Measurement: Kd = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 247.22, ALogP 2.71, HBA 4, HBD 3, PSA 73.05, QED 0.43
Compound (SMILES): COc1ccc(-c2ccc(O)c(/C=N/O)c2)cc1F
InChIKey: OASPDDCTXCUYQB-LZYBPNLTSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human H1299 cells assessed as inhibition of 2-deoxy-D-[3H]-glucose uptake incubated for 15 mins prior to 2-deoxy-D-[3H]-glucose addition measured after 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 261.25, ALogP 3.02, HBA 4, HBD 2, PSA 62.05, QED 0.51
Compound (SMILES): C/C(=N\O)c1ccc(-c2ccc(O)cc2)c(Cl)c1O
InChIKey: HBLUQYFUSXQGEA-LZYBPNLTSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 277.71, ALogP 3.62, HBA 4, HBD 3, PSA 73.05, QED 0.45
Compound (SMILES): COc1ccc(-c2ccc(/C(C)=N/O)c(O)c2Cl)cc1
InChIKey: RGNYSQFHHVIJBS-RQZCQDPDSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human wild-type DLD-1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 291.73, ALogP 3.92, HBA 4, HBD 2, PSA 62.05, QED 0.51
Compound (SMILES): COc1ccc(CN(C)C)c(-c2cc3c(Nc4ccc5[nH]ccc5c4C)c(C#N)cnc3s2)c1
InChIKey: ZZARJEJPLRJJQO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 467.6, ALogP 6.44, HBA 6, HBD 2, PSA 76.97, QED 0.3
Compound (SMILES): COc1cc2ncc(C(N)=O)c(Nc3cccc(F)c3F)c2cc1OC
InChIKey: NTOGELKOTXUCNI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of His-tagged CSF1R catalytic domain expressed in baculovirus by HTRF assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 359.33, ALogP 3.37, HBA 5, HBD 2, PSA 86.47, QED 0.73
Compound (SMILES): COc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3F)c2cc1OC
InChIKey: UMSGSJIQAZSBTJ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of His-tagged CSF1R catalytic domain expressed in baculovirus by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 375.79, ALogP 3.89, HBA 5, HBD 2, PSA 86.47, QED 0.71
Compound (SMILES): COc1cc2ncc(C(N)=O)c(Nc3cccc(C)c3C)c2cc1OC
InChIKey: LFBIFLNPDYOTGD-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of His-tagged CSF1R catalytic domain expressed in baculovirus by HTRF assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 351.41, ALogP 3.71, HBA 5, HBD 2, PSA 86.47, QED 0.73
Compound (SMILES): COc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3C)c2cc1OC
InChIKey: PBJYETCPHRTRBG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of His-tagged CSF1R catalytic domain expressed in baculovirus by HTRF assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 371.82, ALogP 4.06, HBA 5, HBD 2, PSA 86.47, QED 0.71