lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC1(c2ccccc2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: HFALMYBPBZADRA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membranes
Measurement: Ki = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 371.52, ALogP 5.8, HBA 2, HBD 0, PSA 12.47, QED 0.54
Compound (SMILES): CCCOC1(c2ccccc2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: RCNHZINTASPDKK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membranes
Measurement: Ki = 1484 nM (pChEMBL 5.829999923706055)
Descriptors: MW 385.55, ALogP 6.19, HBA 2, HBD 0, PSA 12.47, QED 0.48
Compound (SMILES): c1ccc(COC2(c3ccccc3)CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: KSNUQMXXRSKFOM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membranes
Measurement: Ki = 13390 nM (pChEMBL 4.869999885559082)
Descriptors: MW 433.6, ALogP 6.98, HBA 2, HBD 0, PSA 12.47, QED 0.31
Compound (SMILES): Cc1ccccc1C(c1ccccc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: GBDUIWBXAKZJPC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membranes
Measurement: Ki = 802 nM (pChEMBL 6.099999904632568)
Descriptors: MW 357.5, ALogP 5.07, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: BDTGEWQPSASMAZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 418.45, ALogP 2.45, HBA 5, HBD 3, PSA 109.42, QED 0.53
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NCC3(C)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: FABNMTMBXQFDAV-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 454.51, ALogP 2, HBA 6, HBD 3, PSA 126.49, QED 0.47
Compound (SMILES): Cc1cc(COc2ccc(C(=O)Nc3ccccc3C3NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: IKRKDUGQVRSGJX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 466.5, ALogP 4.26, HBA 5, HBD 3, PSA 109.42, QED 0.37
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCc3n[nH]c(=O)[nH]3)cc2)c2ccccc2n1
InChIKey: HGNMRIKSORWTLJ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 389.42, ALogP 2.46, HBA 5, HBD 3, PSA 112.76, QED 0.47
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NCc3n[nH]c(=O)[nH]3)cc2)c2ccccc2n1
InChIKey: GQLPTZZPKXZFQR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki = 2472 nM (pChEMBL 5.610000133514404)
Descriptors: MW 425.47, ALogP 2.01, HBA 6, HBD 3, PSA 129.83, QED 0.42
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3c3n[nH]c(=O)[nH]3)cc2)c2ccccc2n1
InChIKey: SBINJYYFUVHVNU-UPVQGACJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 544.61, ALogP 3.67, HBA 7, HBD 3, PSA 142.3, QED 0.34
Compound (SMILES): Cc1cc(COc2ccc(C(=O)Nc3ccccc3Cc3n[nH]c(=O)[nH]3)cc2)c2ccccc2n1
InChIKey: BSAORORNNRENRI-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 465.51, ALogP 4.38, HBA 5, HBD 3, PSA 112.76, QED 0.33
Compound (SMILES): Cc1cc(COc2ccc(C(=O)Nc3ccccc3Cc3c[nH]c(=O)[nH]3)cc2)c2ccccc2n1
InChIKey: CLYVYZOSMYXOBC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 464.53, ALogP 4.98, HBA 4, HBD 3, PSA 99.87, QED 0.32
Compound (SMILES): Cc1cc(COc2ccc(C(=O)Nc3ccccc3C(=O)c3c[nH]c(=O)[nH]3)cc2)c2ccccc2n1
InChIKey: HVVGLHPJPUUJHI-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 636 nM (pChEMBL 6.197000026702881)
Descriptors: MW 478.51, ALogP 4.62, HBA 5, HBD 3, PSA 116.94, QED 0.3
Compound (SMILES): NC(=O)Nc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2
InChIKey: SOVOJYOIAXOTIM-WDZFZDKYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 268.28, ALogP 2, HBA 2, HBD 4, PSA 100.01, QED 0.63
Compound (SMILES): NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(C(=O)O)c[nH]1)C(=O)N2
InChIKey: TUJPTADWUUEJPE-WZUFQYTHSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of AKT phosphorylation in PC3 cells at 10 uM
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.29, ALogP 1.7, HBA 3, HBD 5, PSA 137.31, QED 0.55
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(NC(N)=O)cc32)c(C)c1CCC(=O)O
InChIKey: SNUCYAQWRAUYRP-ZSOIEALJSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of AKT phosphorylation in PC3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.39, ALogP 2.63, HBA 3, HBD 5, PSA 137.31, QED 0.52
Compound (SMILES): NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(C(=O)NCCN3CCCCC3)c[nH]1)C(=O)N2
InChIKey: RJJPYOHCKJYJPH-PDGQHHTCSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of AKT phosphorylation in PC3 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 422.49, ALogP 2.21, HBA 4, HBD 5, PSA 132.35, QED 0.46
Compound (SMILES): NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(-c3cccnc3)c[nH]1)C(=O)N2
InChIKey: XROQQHOCADBSBW-PXNMLYILSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of AKT phosphorylation in PC3 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 345.36, ALogP 3.06, HBA 3, HBD 4, PSA 112.9, QED 0.55
Compound (SMILES): NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(-c3cccc(C(=O)O)c3)c[nH]1)C(=O)N2
InChIKey: YIUCWIKVMNKNTC-MFOYZWKCSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of AKT phosphorylation in PC3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.38, ALogP 3.36, HBA 3, HBD 5, PSA 137.31, QED 0.44
Compound (SMILES): CN(C)CCNC(=O)c1cccc(-c2c[nH]c(/C=C3\C(=O)Nc4ccc(NC(N)=O)cc43)c2)c1
InChIKey: NCMNSDQGHJLYTB-BKUYFWCQSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of AKT phosphorylation in PC3 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 458.52, ALogP 2.96, HBA 4, HBD 5, PSA 132.35, QED 0.35
Compound (SMILES): NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(-c3cccc(C(=O)NCCN4CCCCC4)c3)c[nH]1)C(=O)N2
InChIKey: LBQOBBCURKRQJV-JLPGSUDCSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of AKT phosphorylation in PC3 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 498.59, ALogP 3.88, HBA 4, HBD 5, PSA 132.35, QED 0.32
Compound (SMILES): NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(-c3cccc(O)c3)c[nH]1)C(=O)N2
InChIKey: PFPJHXYCUWHBHV-MFOYZWKCSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of AKT phosphorylation in PC3 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 360.37, ALogP 3.37, HBA 3, HBD 5, PSA 120.24, QED 0.46
Compound (SMILES): COc1cccc(-c2c[nH]c(/C=C3\C(=O)Nc4ccc(NC(N)=O)cc43)c2)c1
InChIKey: RULBQJYTXYLQOK-ZDLGFXPLSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of AKT phosphorylation in PC3 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 374.4, ALogP 3.67, HBA 3, HBD 4, PSA 109.24, QED 0.52
Compound (SMILES): NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(-c3cccc(C(N)=O)c3)c[nH]1)C(=O)N2
InChIKey: NXUWGUQHCIIYBD-MFOYZWKCSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of AKT phosphorylation in PC3 cells at 10 uM
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 387.4, ALogP 2.76, HBA 3, HBD 5, PSA 143.1, QED 0.44
Compound (SMILES): CC(=O)Nc1cccc(-c2c[nH]c(/C=C3\C(=O)Nc4ccc(NC(N)=O)cc43)c2)c1
InChIKey: LELXPYUUIHYFLJ-GRSHGNNSSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of AKT phosphorylation in PC3 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 401.43, ALogP 3.62, HBA 3, HBD 5, PSA 129.11, QED 0.43
Compound (SMILES): C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1ccc[nH]1
InChIKey: DFURSNCTQGJRRX-JYRVWZFOSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 282.3, ALogP 2.39, HBA 2, HBD 4, PSA 100.01, QED 0.64
Compound (SMILES): CC(=O)NCc1c[nH]c(/C(C)=C2\C(=O)Nc3ccc(NC(N)=O)cc32)c1
InChIKey: LOQFJHOTUSHCJC-SXGWCWSVSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of AKT phosphorylation in PC3 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 353.38, ALogP 2.02, HBA 3, HBD 5, PSA 129.11, QED 0.54
Compound (SMILES): C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1cc(CNC(=O)c2cccnc2)c[nH]1
InChIKey: NTOPCHNZZCMHKE-UNOMPAQXSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of AKT phosphorylation in PC3 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 416.44, ALogP 2.71, HBA 4, HBD 5, PSA 142, QED 0.41
Compound (SMILES): C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1cc(CNC(=O)C2CCNCC2)c[nH]1
InChIKey: DRPJZMIFBAXAKX-UNOMPAQXSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 422.49, ALogP 2, HBA 4, HBD 6, PSA 141.14, QED 0.41
Compound (SMILES): C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1cc(CNC(=O)CO)c[nH]1
InChIKey: UQSUHZYCCQIWGQ-SXGWCWSVSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of AKT phosphorylation in PC3 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 369.38, ALogP 1, HBA 4, HBD 6, PSA 149.34, QED 0.44
Compound (SMILES): C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1cc(CNC(=O)CCN2CCCCC2)c[nH]1
InChIKey: UKOYDWAFPPPEKW-JCMHNJIXSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of AKT phosphorylation in PC3 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 450.54, ALogP 2.88, HBA 4, HBD 5, PSA 132.35, QED 0.41
Compound (SMILES): C=CC[S+]([O-])CC1=CC(C)(C)Nc2ccc(-c3ccccc3OC)cc21
InChIKey: IHUCBQQFKFUGJU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of RU486 from human progesterone receptor by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 367.51, ALogP 4.88, HBA 3, HBD 1, PSA 44.32, QED 0.58
Compound (SMILES): O=C(Nc1ccccc1F)c1cccc(C(=O)Nc2ccccc2F)c1
InChIKey: NGMBMIKWVLIQJO-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 352.34, ALogP 4.47, HBA 2, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): C=CCSC(C)C1=CC(C)(C)Nc2ccc(-c3ccccc3OC)cc21
InChIKey: GWXSFBMSMRCBDS-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of RU486 from human progesterone receptor by fluorescence polarization assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 365.54, ALogP 6.26, HBA 3, HBD 1, PSA 21.26, QED 0.61
Compound (SMILES): C=CCOC(C)C1=CC(C)(C)Nc2ccc(-c3ccccc3OC)cc21
InChIKey: AHCZZOJYVQVLQG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of RU486 from human progesterone receptor by fluorescence polarization assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 349.47, ALogP 5.54, HBA 3, HBD 1, PSA 30.49, QED 0.69
Compound (SMILES): C=CCOC(CC)C1=CC(C)(C)Nc2ccc(-c3ccccc3OC)cc21
InChIKey: JJBGOTRJBHAAQW-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of RU486 from human progesterone receptor by fluorescence polarization assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 363.5, ALogP 5.93, HBA 3, HBD 1, PSA 30.49, QED 0.62
Compound (SMILES): C=CCOC(C1=CC(C)(C)Nc2ccc(-c3ccccc3OC)cc21)C(C)C
InChIKey: UQGIWZOYDNHCSJ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of RU486 from human progesterone receptor by fluorescence polarization assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 377.53, ALogP 6.18, HBA 3, HBD 1, PSA 30.49, QED 0.58
Compound (SMILES): C=CCOC(CCC)C1=CC(C)(C)Nc2ccc(-c3ccccc3OC)cc21
InChIKey: RIIJLXFIVQWZNO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of RU486 from human progesterone receptor by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 377.53, ALogP 6.32, HBA 3, HBD 1, PSA 30.49, QED 0.55
Compound (SMILES): C=CCOC(CC=C)C1=CC(C)(C)Nc2ccc(-c3ccccc3OC)cc21
InChIKey: JVSMSOQVLPRHJX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of RU486 from human progesterone receptor by fluorescence polarization assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 375.51, ALogP 6.1, HBA 3, HBD 1, PSA 30.49, QED 0.57
Compound (SMILES): C=CCOC(C1=CC(C)(C)Nc2ccc(-c3ccccc3OC)cc21)c1ccccc1
InChIKey: IGNUMFRXLRBTMF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of RU486 from human progesterone receptor by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 411.55, ALogP 6.89, HBA 3, HBD 1, PSA 30.49, QED 0.43
Compound (SMILES): C=CCOC(Cc1ccccc1)C1=CC(C)(C)Nc2ccc(-c3ccccc3OC)cc21
InChIKey: LXTIFZGYEFYLBT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of RU486 from human progesterone receptor by fluorescence polarization assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 425.57, ALogP 6.76, HBA 3, HBD 1, PSA 30.49, QED 0.4
Compound (SMILES): C=CCOC(CCc1ccccc1)C1=CC(C)(C)Nc2ccc(-c3ccccc3OC)cc21
InChIKey: KPAXBIAZFPSKKK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of RU486 from human progesterone receptor by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 439.6, ALogP 7.15, HBA 3, HBD 1, PSA 30.49, QED 0.36
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)C(C(C)OC)=CC(C)(C)N2
InChIKey: UKWDXTKCAKQGJP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of RU486 from human progesterone receptor by fluorescence polarization assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 323.44, ALogP 4.98, HBA 3, HBD 1, PSA 30.49, QED 0.86
Compound (SMILES): C/C=C/COC(C)C1=CC(C)(C)Nc2ccc(-c3ccccc3OC)cc21
InChIKey: JFEUWHWUEKXKKU-VOTSOKGWSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of RU486 from human progesterone receptor by fluorescence polarization assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 363.5, ALogP 5.93, HBA 3, HBD 1, PSA 30.49, QED 0.65
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)C(C(C)OCC=C(C)C)=CC(C)(C)N2
InChIKey: DQALECYZLFPXOQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of RU486 from human progesterone receptor by fluorescence polarization assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 377.53, ALogP 6.32, HBA 3, HBD 1, PSA 30.49, QED 0.6
Compound (SMILES): CC/C=C/COC(C)C1=CC(C)(C)Nc2ccc(-c3ccccc3OC)cc21
InChIKey: BNKAEHGIVAYNSJ-JXMROGBWSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of RU486 from human progesterone receptor by fluorescence polarization assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 377.53, ALogP 6.32, HBA 3, HBD 1, PSA 30.49, QED 0.57
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)C(C(C)OC/C=C/c1ccccc1)=CC(C)(C)N2
InChIKey: XLEGIUMNLZUICH-JLHYYAGUSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of RU486 from human progesterone receptor by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 425.57, ALogP 7.07, HBA 3, HBD 1, PSA 30.49, QED 0.44
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)C(C(C)OCCCc1ccccc1)=CC(C)(C)N2
InChIKey: LQSQZDKLBRTUSD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of RU486 from human progesterone receptor by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 427.59, ALogP 6.99, HBA 3, HBD 1, PSA 30.49, QED 0.39
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)C(C(C)OCCc1ccccc1)=CC(C)(C)N2
InChIKey: PPWNORQDTLXCGH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of RU486 from human progesterone receptor by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 413.56, ALogP 6.6, HBA 3, HBD 1, PSA 30.49, QED 0.47
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)C(C(C)OCCc1ccccc1Cl)=CC(C)(C)N2
InChIKey: LEVDGZJDDWYGIQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of RU486 from human progesterone receptor by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 448.01, ALogP 7.25, HBA 3, HBD 1, PSA 30.49, QED 0.41
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)C(C(C)OCCc1cccc(Cl)c1)=CC(C)(C)N2
InChIKey: QRCFBGIHXCXGIS-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of RU486 from human progesterone receptor by fluorescence polarization assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 448.01, ALogP 7.25, HBA 3, HBD 1, PSA 30.49, QED 0.41
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)C(C(C)OCCc1ccc(Cl)cc1)=CC(C)(C)N2
InChIKey: XYBAXMXTSMKKKQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of RU486 from human progesterone receptor by fluorescence polarization assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 448.01, ALogP 7.25, HBA 3, HBD 1, PSA 30.49, QED 0.41
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)C(C(C)OCCC1CCCCC1)=CC(C)(C)N2
InChIKey: ZWZZCNSUUOQZFI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of RU486 from human progesterone receptor by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 419.61, ALogP 7.33, HBA 3, HBD 1, PSA 30.49, QED 0.51
Compound (SMILES): C=CCOC(C)C1=CC(C)(C)Nc2ccc(-c3cc(F)ccc3OC)cc21
InChIKey: SSAMEZHVGWGDGH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of RU486 from human progesterone receptor by fluorescence polarization assay
Measurement: IC50 = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 367.46, ALogP 5.68, HBA 3, HBD 1, PSA 30.49, QED 0.67
Compound (SMILES): COc1ccc(F)cc1-c1ccc2c(c1)C(C(C)OCCc1ccccc1)=CC(C)(C)N2
InChIKey: IRNANWRMLGUTHL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of RU486 from human progesterone receptor by fluorescence polarization assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 431.55, ALogP 6.74, HBA 3, HBD 1, PSA 30.49, QED 0.45
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)NC1CCN(C/C2=C/CCCCCC2)CC1
InChIKey: MZMYJUORJONGQJ-DNTJNYDQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition at human CYP2D6
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 391.56, ALogP 5.71, HBA 2, HBD 2, PSA 44.37, QED 0.66
Compound (SMILES): CO[C@H]1[C@H](OC(=O)c2ccc(C)[nH]2)[C@H](O)[C@@H](Oc2ccc3c(O)c(NC(=O)c4c[nH]c(C(=O)Nc5c(O)c6ccc(O[C@H]7OC(C)(C)[C@@H](OC)[C@H](OC(=O)c8ccc(C)[nH]8)[C@@H]7O)c(C)c6oc5=O)c4C)c(=O)oc3c2C)OC1(C)C
InChIKey: WTIJXIZOODAMJT-IYKSDEDASA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 in human MDA-kb2 cells assessed as reduction in glucocorticoid receptor-dependent luciferase expression after 18 hrs by firefly luciferase reporter gene assay
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 1110.09
Compound (SMILES): CC1(C)[C@H]2CC=C(CN3CCC(NC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)[C@@H]1C2
InChIKey: YBMDKMCHOKBOLB-YWZLYKJASA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse CXCR3
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 489.5, ALogP 6.3, HBA 2, HBD 2, PSA 44.37, QED 0.39
Compound (SMILES): CC1(C)[C@H]2CC=C(CN3CCC(NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)CC3)[C@@H]1C2
InChIKey: UUKPEFZKFTUGFE-YWZLYKJASA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 439.5, ALogP 5.42, HBA 2, HBD 2, PSA 44.37, QED 0.49
Compound (SMILES): O=C1CC[C@@H](C(=O)O)N1
InChIKey: ODHCTXKNWHHXJC-VKHMYHEASA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 129.12, ALogP -0.65, HBA 2, HBD 2, PSA 66.4, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3CC2CC2)cc1
InChIKey: LIIPHVVAEWIILY-UHFFFAOYSA-N
Target: Phosphoenolpyruvate carboxykinase, cytosolic [GTP] (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07379
Assay: Inhibition of cPEPCK in rat H4IIE cells assessed as effect on glucose production
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 461.5, ALogP 3.03, HBA 6, HBD 2, PSA 101.78, QED 0.44
Compound (SMILES): CSc1ccc2c(c1)N=C(c1ccc(C(=O)O)cc1)c1cc3c(cc1N2C)C(C)(C)CCC3(C)C
InChIKey: MTXQTFPRTGFPKR-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of 9-cis-retinoic acid-induced RXRalpha transactivation
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 484.67, ALogP 7.71, HBA 4, HBD 1, PSA 52.9, QED 0.39
Compound (SMILES): COc1ccc(Sc2ccc3c(c2)N=C(c2ccc(C(=O)O)cc2)c2cc4c(cc2N3C)C(C)(C)CCC4(C)C)cc1
InChIKey: DLXPFXIVZQNFHJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of 9-cis-retinoic acid-induced RXRalpha transactivation
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 576.76, ALogP 9.14, HBA 5, HBD 1, PSA 62.13, QED 0.26
Compound (SMILES): CN1c2ccc(Sc3ccc(OC(F)(F)F)cc3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: RFSIKHPICUTFEY-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of 9-cis-retinoic acid-induced RXRalpha transactivation
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 630.73, ALogP 10.03, HBA 5, HBD 1, PSA 62.13, QED 0.24
Compound (SMILES): CN1c2ccc(SCc3ccc(Cl)cc3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: RYXITAYATKODHN-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of 9-cis-retinoic acid-induced RXRalpha transactivation
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 595.21, ALogP 9.93, HBA 4, HBD 1, PSA 52.9, QED 0.23
Compound (SMILES): COc1ccc(CSc2ccc3c(c2)N=C(c2ccc(C(=O)O)cc2)c2cc4c(cc2N3C)C(C)(C)CCC4(C)C)cc1
InChIKey: OJAQFZKCUYDNCF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of 9-cis-retinoic acid-induced RXRalpha transactivation
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 590.79, ALogP 9.29, HBA 5, HBD 1, PSA 62.13, QED 0.23
Compound (SMILES): CN1c2ccc(S(C)(=O)=O)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: GYTBJRHTFYNUPD-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of 9-cis-retinoic acid-induced RXRalpha transactivation
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 516.66, ALogP 6.39, HBA 5, HBD 1, PSA 87.04, QED 0.44
Compound (SMILES): CCCS(=O)(=O)c1ccc2c(c1)N=C(c1ccc(C(=O)O)cc1)c1cc3c(cc1N2C)C(C)(C)CCC3(C)C
InChIKey: UDQVHMUSJBKVKW-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of 9-cis-retinoic acid-induced RXRalpha transactivation
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 544.72, ALogP 7.17, HBA 5, HBD 1, PSA 87.04, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc3c(c2)N=C(c2ccc(C(=O)O)cc2)c2cc4c(cc2N3C)C(C)(C)CCC4(C)C)cc1
InChIKey: IROQZHATCUDQPB-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of 9-cis-retinoic acid-induced RXRalpha transactivation
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 608.76, ALogP 7.83, HBA 6, HBD 1, PSA 96.27, QED 0.25
Compound (SMILES): CN1c2ccc(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: GPLNDTLLVAWJSL-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of 9-cis-retinoic acid-induced RXRalpha transactivation
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 662.73, ALogP 8.72, HBA 6, HBD 1, PSA 96.27, QED 0.23
Compound (SMILES): CN1c2ccc(S(=O)(=O)Cc3ccc(Cl)cc3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: GQCFHAUOBGCFEL-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of 9-cis-retinoic acid-induced RXRalpha transactivation
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 627.21, ALogP 8.61, HBA 5, HBD 1, PSA 87.04, QED 0.24
Compound (SMILES): Clc1ccc(N2CC3CC2CN3)cn1
InChIKey: BQVKPWLMKZFHIT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 209.68, ALogP 1.29, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): COc1ccc(CS(=O)(=O)c2ccc3c(c2)N=C(c2ccc(C(=O)O)cc2)c2cc4c(cc2N3C)C(C)(C)CCC4(C)C)cc1
InChIKey: JGRVEJNVSVJOBD-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of 9-cis-retinoic acid-induced RXRalpha transactivation
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 622.79, ALogP 7.97, HBA 6, HBD 1, PSA 96.27, QED 0.23
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)N=C(c1ccc(C(=O)O)cc1)c1cc3c(cc1N2C)C(C)(C)CCC3(C)C
InChIKey: BNDKLEVYJAZLIZ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of 9-cis-retinoic acid-induced RXRalpha transactivation
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 531.68, ALogP 5.89, HBA 5, HBD 2, PSA 99.07, QED 0.44
Compound (SMILES): CN1c2ccc(S(=O)(=O)N(C)C)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: RGAPSDJNOLZHON-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of 9-cis-retinoic acid-induced RXRalpha transactivation
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 545.71, ALogP 6.23, HBA 5, HBD 1, PSA 90.28, QED 0.42
Compound (SMILES): CCCCNS(=O)(=O)c1ccc2c(c1)N=C(c1ccc(C(=O)O)cc1)c1cc3c(cc1N2C)C(C)(C)CCC3(C)C
InChIKey: DGXKKIIOHSKWHR-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of 9-cis-retinoic acid-induced RXRalpha transactivation
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 573.76, ALogP 7.06, HBA 5, HBD 2, PSA 99.07, QED 0.29
Compound (SMILES): c1cncc(N2CC3CCC2CN3)c1
InChIKey: IKJZJZXKGKENDY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 189.26, ALogP 1.02, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): CN1c2ccc(S(=O)(=O)Nc3ccc(OC(F)(F)F)cc3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: ZKSXGJLCMGEXQK-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of 9-cis-retinoic acid-induced RXRalpha transactivation
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 677.75, ALogP 8.68, HBA 6, HBD 2, PSA 108.3, QED 0.21
Compound (SMILES): c1cncc(N2CC3CNC(C3)C2)c1
InChIKey: XVIQZJBHPINOMT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.047 nM (pChEMBL 10.329999923706055)
Descriptors: MW 189.26, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): c1cncc(N2CC3CNCC2C3)c1
InChIKey: ZLHFGGWPDZHAJF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.065 nM (pChEMBL 10.1899995803833)
Descriptors: MW 189.26, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): Clc1ccc(N2CCC3CC2CN3)cn1
InChIKey: JYFFKBVSSSXOBJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 223.71, ALogP 1.68, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): CN1c2ccc(S(=O)(=O)N3CCCC3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: RQYSBFJCHLNCGW-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of 9-cis-retinoic acid-induced RXRalpha transactivation
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 571.74, ALogP 6.77, HBA 5, HBD 1, PSA 90.28, QED 0.37
Compound (SMILES): Clc1ccc(N2CC3CC2CCN3)cn1
InChIKey: KFMJQCWVEWEXSI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 223.71, ALogP 1.68, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): c1ccc(N2CC3CC2CN3)nc1
InChIKey: SXPJIQKJNBPVON-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 175.24, ALogP 0.63, HBA 3, HBD 1, PSA 28.16, QED 0.68
Compound (SMILES): CN1c2ccc(S(=O)(=O)N3CCOCC3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: AXLZJABQGNPSHJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of 9-cis-retinoic acid-induced RXRalpha transactivation
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 587.74, ALogP 6.01, HBA 6, HBD 1, PSA 99.51, QED 0.4
Compound (SMILES): c1cncc(N2CC3CC2CN3)c1
InChIKey: ZGHKBXCWIZHPBZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 175.24, ALogP 0.63, HBA 3, HBD 1, PSA 28.16, QED 0.68
Compound (SMILES): c1cc(N2CC3CC2CN3)ccn1
InChIKey: KNNOZXNWPUIBSA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 175.24, ALogP 0.63, HBA 3, HBD 1, PSA 28.16, QED 0.68
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc3c(c2)N=C(c2ccc(C(=O)O)cc2)c2cc4c(cc2N3C)C(C)(C)CCC4(C)C)CC1
InChIKey: ZEJDSUGZNLJRPP-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of 9-cis-retinoic acid-induced RXRalpha transactivation
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 600.78, ALogP 5.92, HBA 6, HBD 1, PSA 93.52, QED 0.4
Compound (SMILES): CN1CC2CC1CN2c1ccc(Cl)nc1
InChIKey: XJLJVFDYHOFEDC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 223.71, ALogP 1.63, HBA 3, HBD 0, PSA 19.37, QED 0.68
Compound (SMILES): CN1c2ccc(N3CCOCC3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: DSAIQLIDGWVPPY-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of 9-cis-retinoic acid-induced RXRalpha transactivation
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 523.68, ALogP 6.82, HBA 5, HBD 1, PSA 65.37, QED 0.41
Compound (SMILES): CCN1CC2CC1CN2c1ccc(Cl)nc1
InChIKey: CRVWNRYOWGWTTK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 237.73, ALogP 2.02, HBA 3, HBD 0, PSA 19.37, QED 0.73
Compound (SMILES): C[N+]1(C)CC2CC1CN2c1ccc(Cl)nc1.[I-]
InChIKey: JHKPZMSWESDJJO-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 238.74, ALogP 1.77, HBA 2, HBD 0, PSA 16.13, QED 0.55
Compound (SMILES): CC(=O)c1ccc2c(c1)N=C(c1ccc(C(=O)O)cc1)c1cc3c(cc1N2C)C(C)(C)CCC3(C)C
InChIKey: BFEDBWXRCZZONQ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of 9-cis-retinoic acid-induced RXRalpha transactivation
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 480.61, ALogP 7.19, HBA 4, HBD 1, PSA 69.97, QED 0.4
Compound (SMILES): CCN1c2ccc(C(C)=O)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: PXMJCQZBLZDXOL-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of 9-cis-retinoic acid-induced RXRalpha transactivation
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 494.64, ALogP 7.58, HBA 4, HBD 1, PSA 69.97, QED 0.38
Compound (SMILES): CCCCn1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]c(Cc3ccc(NS(=O)(=O)c4c(C)nn(C)c4Cl)cc3)nc21
InChIKey: MTTQDSZMHKSAMH-UHFFFAOYSA-N
Target: Phosphoenolpyruvate carboxykinase, cytosolic [GTP] (SINGLE PROTEIN), Homo sapiens
UniProt: P35558
Assay: Inhibition of human cPEPCK
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 614.1, ALogP 3.96, HBA 9, HBD 2, PSA 136.67, QED 0.24
Compound (SMILES): Cc1nn(C)c(Cl)c1S(=O)(=O)Nc1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3CC2CC2)cc1
InChIKey: VYVWILALNQMBKS-UHFFFAOYSA-N
Target: Phosphoenolpyruvate carboxykinase, cytosolic [GTP] (SINGLE PROTEIN), Homo sapiens
UniProt: P35558
Assay: Inhibition of human cPEPCK
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 612.09, ALogP 3.57, HBA 9, HBD 2, PSA 136.67, QED 0.26
Compound (SMILES): Fc1ccc(N2CC3CC2CN3)cn1
InChIKey: ONPXTLLWQNBLPG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 193.22, ALogP 0.77, HBA 3, HBD 1, PSA 28.16, QED 0.67
Compound (SMILES): Cc1nc(N)sc1S(=O)(=O)Nc1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3CC2CC2)cc1
InChIKey: IFCLYKYOVNGIHB-UHFFFAOYSA-N
Target: Phosphoenolpyruvate carboxykinase, cytosolic [GTP] (SINGLE PROTEIN), Homo sapiens
UniProt: P35558
Assay: Inhibition of human cPEPCK
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 595.68, ALogP 3.22, HBA 10, HBD 3, PSA 157.76, QED 0.24
Compound (SMILES): Cc1ccc(N2CC3CC2CN3)cn1
InChIKey: MDWOWXOFKFFTAB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 189.26, ALogP 0.94, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)Nc1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3CC2CC2)cc1
InChIKey: IVBLVHSUXQCZKG-UHFFFAOYSA-N
Target: Phosphoenolpyruvate carboxykinase, cytosolic [GTP] (SINGLE PROTEIN), Homo sapiens
UniProt: P35558
Assay: Inhibition of human cPEPCK
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 578.63, ALogP 3.48, HBA 9, HBD 2, PSA 144.88, QED 0.27
Compound (SMILES): COc1ccc(N2CC3CC2CN3)cn1
InChIKey: HNRIHCBMMRMJDG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 205.26, ALogP 0.64, HBA 4, HBD 1, PSA 37.39, QED 0.77
Compound (SMILES): O=[N+]([O-])c1ccc(N2CC3CC2CN3)cn1
InChIKey: PJZJKCSPIJZHHP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 220.23, ALogP 0.54, HBA 5, HBD 1, PSA 71.3, QED 0.58
Compound (SMILES): Nc1ccc(N2CC3CC2CN3)cn1
InChIKey: QASONRSLKVKRRW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 190.25, ALogP 0.21, HBA 4, HBD 2, PSA 54.18, QED 0.66
Compound (SMILES): N#Cc1cncc(N2CC3CC2CN3)c1
InChIKey: CJRLDFQDWXLGLH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 200.25, ALogP 0.5, HBA 4, HBD 1, PSA 51.95, QED 0.72
Compound (SMILES): CC(=O)c1ccc2c(c1)N=C(c1ccc(C(=O)O)c(F)c1)c1cc3c(cc1N2C)C(C)(C)CCC3(C)C
InChIKey: NSJANOUQTMYXKY-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of 9-cis-retinoic acid-induced RXRalpha transactivation
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 498.6, ALogP 7.33, HBA 4, HBD 1, PSA 69.97, QED 0.38
Compound (SMILES): Cc1nn(C)cc1S(=O)(=O)Nc1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3CC2CC2)cc1
InChIKey: FOWJIKMBXHGMKS-UHFFFAOYSA-N
Target: Phosphoenolpyruvate carboxykinase, cytosolic [GTP] (SINGLE PROTEIN), Homo sapiens
UniProt: P35558
Assay: Inhibition of human cPEPCK
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 577.64, ALogP 2.92, HBA 9, HBD 2, PSA 136.67, QED 0.28
Compound (SMILES): CCN1c2ccc(C(C)=O)cc2N=C(c2ccc(C(=O)O)cc2F)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: DRLADIVXUVDIQQ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of 9-cis-retinoic acid-induced RXRalpha transactivation
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 512.63, ALogP 7.72, HBA 4, HBD 1, PSA 69.97, QED 0.36
Compound (SMILES): Cn1cc(S(=O)(=O)Nc2ccc(Cc3nc4c([nH]3)c(=O)n(Cc3ccccc3F)c(=O)n4CC3CC3)cc2)cn1
InChIKey: VCKLIWXLPHUGCX-UHFFFAOYSA-N
Target: Phosphoenolpyruvate carboxykinase, cytosolic [GTP] (SINGLE PROTEIN), Homo sapiens
UniProt: P35558
Assay: Inhibition of human cPEPCK
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 563.62, ALogP 2.61, HBA 9, HBD 2, PSA 136.67, QED 0.28
Compound (SMILES): NCc1cncc(N2CC3CC2CN3)c1
InChIKey: XVNHHYYONOJITJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 204.28, ALogP 0.09, HBA 4, HBD 2, PSA 54.18, QED 0.72
Compound (SMILES): CN1c2ccc(C#N)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: TXTLKECAXTYXJV-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of 9-cis-retinoic acid-induced RXRalpha transactivation
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 463.58, ALogP 6.86, HBA 4, HBD 1, PSA 76.69, QED 0.45
Compound (SMILES): Oc1cncc(N2CC3CC2CN3)c1
InChIKey: FQXZEMJVGYXBEY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 191.23, ALogP 0.34, HBA 4, HBD 2, PSA 48.39, QED 0.67
Compound (SMILES): CCN1c2ccc(C#N)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: AEPKPMSGHMLCAO-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of 9-cis-retinoic acid-induced RXRalpha transactivation
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 477.61, ALogP 7.25, HBA 4, HBD 1, PSA 76.69, QED 0.43
Compound (SMILES): CCCN1c2ccc(C#N)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: DOUPFIXICDHJBH-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of 9-cis-retinoic acid-induced RXRalpha transactivation
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 491.64, ALogP 7.64, HBA 4, HBD 1, PSA 76.69, QED 0.41
Compound (SMILES): CN1c2ccc(C#N)cc2N=C(c2ccc(C(=O)O)c(F)c2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: ZPTIDFIDKRDHIP-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of 9-cis-retinoic acid-induced RXRalpha transactivation
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 481.57, ALogP 6.99, HBA 4, HBD 1, PSA 76.69, QED 0.43
Compound (SMILES): C=CCc1ccc2c(c1)OCO2
InChIKey: ZMQAAUBTXCXRIC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 162.19, ALogP 2.14, HBA 2, HBD 0, PSA 18.46, QED 0.62
Compound (SMILES): CCN1c2ccc(C#N)cc2N=C(c2ccc(C(=O)O)cc2F)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: FHGDUTQCJGHDMD-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of 9-cis-retinoic acid-induced RXRalpha transactivation
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 495.6, ALogP 7.39, HBA 4, HBD 1, PSA 76.69, QED 0.41
Compound (SMILES): O=c1c2[nH]c(Cc3ccc(NS(=O)(=O)c4cccnc4)cc3)nc2n(CC2CC2)c(=O)n1Cc1ccccc1F
InChIKey: YHOIVHSSQFCUQM-UHFFFAOYSA-N
Target: Phosphoenolpyruvate carboxykinase, cytosolic [GTP] (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07379
Assay: Inhibition of cPEPCK in rat H4IIE cells assessed as effect on glucose production
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 560.61, ALogP 3.27, HBA 8, HBD 2, PSA 131.74, QED 0.28
Compound (SMILES): CCN1c2ccc(C#N)cc2N=C(c2ccc(C(=O)O)c(F)c2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: ZUIQDOUMMXDZTF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of 9-cis-retinoic acid-induced RXRalpha transactivation
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 495.6, ALogP 7.39, HBA 4, HBD 1, PSA 76.69, QED 0.41
Compound (SMILES): Oc1cc(N2CC3CC2CN3)cnc1Cl
InChIKey: ATZCFKPMQXDUNL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 225.68, ALogP 0.99, HBA 4, HBD 2, PSA 48.39, QED 0.7
Compound (SMILES): COc1cncc(N2CC3CC2CN3)c1
InChIKey: WTIVOXCWVQKFER-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 205.26, ALogP 0.64, HBA 4, HBD 1, PSA 37.39, QED 0.77