lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(=O)[nH]c2c(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccccc4)cc3)ccnc21
InChIKey: YPUOZONQXISICC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in baculovirus system
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 497.56, ALogP 5.18, HBA 7, HBD 3, PSA 118.86, QED 0.31
Compound (SMILES): Cc1cc2c(NCCCN3CCN(C(=O)c4cnccn4)CC3)nnc(-c3cccc([N+](=O)[O-])c3)c2n1C
InChIKey: UMUUWNFRPISCHD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Displacement of [methyl-3H]rolipram from PDE4D4 expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 515.58, ALogP 2.9, HBA 10, HBD 1, PSA 135.21, QED 0.21
Compound (SMILES): O=C(c1cnccn1)N1CCN(CCCNc2nnc(-c3ccccc3)c3c2cc2ccccn23)CC1
InChIKey: UBFOHSDZACWGDX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Displacement of [methyl-3H]rolipram from PDE4D4 expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 8370 nM (pChEMBL 5.079999923706055)
Descriptors: MW 492.59, ALogP 3.6, HBA 8, HBD 1, PSA 91.55, QED 0.35
Compound (SMILES): O=C(c1cnccn1)N1CCN(CCCNc2nnc(-c3cccc([N+](=O)[O-])c3)c3c2cc2ccccn23)CC1
InChIKey: SVEKBOWUZRSCKC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Displacement of [methyl-3H]rolipram from PDE4D4 expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 537.58, ALogP 3.51, HBA 10, HBD 1, PSA 134.69, QED 0.18
Compound (SMILES): O=C(O)Cc1cccn(C(F)F)c1=O
InChIKey: WNXIBYZHUWWEDD-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 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 203.14, ALogP 0.87, HBA 3, HBD 1, PSA 59.3, QED 0.79
Compound (SMILES): O=C(/C=C/c1ccc(CN2CCCC(c3c[nH]c4ccccc34)C2)c(F)c1)NO
InChIKey: CDODDYUNBWYGOC-CSKARUKUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated patch clamp electrophysiology assay
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 393.46, ALogP 4.21, HBA 3, HBD 3, PSA 68.36, QED 0.35
Compound (SMILES): O=C(/C=C/c1ccc(CN2CCCC(c3c(-c4ccccc4)[nH]c4ccccc34)C2)c(F)c1)NO
InChIKey: WACGNBTYNJLDBB-FYWRMAATSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated patch clamp electrophysiology assay
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 469.56, ALogP 5.87, HBA 3, HBD 3, PSA 68.36, QED 0.19
Compound (SMILES): CC(C)(C)c1[nH]c2ccccc2c1C1CCCN(Cc2ccc(/C=C/C(=O)NO)cc2F)C1
InChIKey: ILQPFWGPYWQTHJ-ACCUITESSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated patch clamp electrophysiology assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 449.57, ALogP 5.5, HBA 3, HBD 3, PSA 68.36, QED 0.27
Compound (SMILES): CC(C)(C)c1[nH]c2ccccc2c1C1CCCN(Cc2ccc(/C=C/C(=O)NO)cc2Cl)C1
InChIKey: SARLJYCGRBSBIR-ACCUITESSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated patch clamp electrophysiology assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 466.03, ALogP 6.02, HBA 3, HBD 3, PSA 68.36, QED 0.25
Compound (SMILES): Cc1cccc(C2=N/C(=C\c3cccnc3)C(=O)O2)c1
InChIKey: QQRJBDZONBKMBD-ZROIWOOFSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 264.28, ALogP 2.73, HBA 4, HBD 0, PSA 51.55, QED 0.62
Compound (SMILES): O=C1OC(c2ccc(Cl)cc2)=N/C1=C\c1cccnc1
InChIKey: HUHGJLNVHFJWTE-JYRVWZFOSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 284.7, ALogP 3.08, HBA 4, HBD 0, PSA 51.55, QED 0.63
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1Cc1ccccc1
InChIKey: NLFUWFNEKPIFHZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human IMR-32 cells after 2 hrs by ELISA
Measurement: IC50 = 1554 nM (pChEMBL 5.809999942779541)
Descriptors: MW 387.89, ALogP 3.42, HBA 3, HBD 1, PSA 66.06, QED 0.75
Compound (SMILES): CC(C)C1Cc2n[nH]cc2CN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: BVXHINMPEZLERH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human IMR-32 cells after 2 hrs by ELISA
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 339.85, ALogP 2.83, HBA 3, HBD 1, PSA 66.06, QED 0.93
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1c1cncnc1
InChIKey: DHZZUOUZBFLGOY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human IMR-32 cells after 2 hrs by ELISA
Measurement: IC50 = 10375 nM (pChEMBL 4.980000019073486)
Descriptors: MW 375.84, ALogP 2.34, HBA 5, HBD 1, PSA 91.84, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCc2n[nH]cc2C1c1cncnc1
InChIKey: INFDFYKJYGGPKY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human IMR-32 cells after 2 hrs by ELISA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 375.84, ALogP 2.19, HBA 5, HBD 1, PSA 91.84, QED 0.76
Compound (SMILES): CCOC(=O)C1Cc2n[nH]cc2CN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FGTCQDBLQPQPQE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human IMR-32 cells after 2 hrs by ELISA
Measurement: IC50 = 5851 nM (pChEMBL 5.230000019073486)
Descriptors: MW 369.83, ALogP 1.74, HBA 5, HBD 1, PSA 92.36, QED 0.83
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C
InChIKey: BXXKSYCPDCBGPI-WPJHKJGHSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain by standard fluorescence assay in presence of DTT
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 542.68, ALogP 5.89, HBA 5, HBD 2, PSA 93.73, QED 0.18
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIKey: RBIOEWRVNCMSBI-VRLHVHMNSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain using low concentration of enzyme by standard fluorescence assay in presence of detergent
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 675.83, ALogP 6.75, HBA 6, HBD 3, PSA 122.83, QED 0.08
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(Br)cc1)NO
InChIKey: AKOBMMAQXVKOJR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by fluorometric assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 309.14, ALogP 0.23, HBA 4, HBD 3, PSA 95.5, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)N(OC(C)C)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: BBUAWDNXWDAMGY-CQSZACIVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by fluorometric assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 360.43, ALogP 1.56, HBA 6, HBD 2, PSA 105.17, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: KLOYCYLPVRADHA-OAHLLOKOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by fluorometric assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 358.46, ALogP 1.87, HBA 5, HBD 2, PSA 95.94, QED 0.55
Compound (SMILES): O=C(NCc1ccccc1)N(c1ccc(Br)cc1)C1CCN(C2CCCC2)CC1
InChIKey: DLEHGKOYLBSEGL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by ion works assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 456.43, ALogP 5.57, HBA 2, HBD 1, PSA 35.58, QED 0.64
Compound (SMILES): O=C(Nc1ccccc1)N(c1ccc(Br)cc1)C1CCN(C2CCCC2)CC1
InChIKey: BFGRVRCTCWRWNN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by ion works assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 442.4, ALogP 5.89, HBA 2, HBD 1, PSA 35.58, QED 0.64
Compound (SMILES): O=C(NCc1ccc(F)cc1)N(c1ccc(Br)cc1)C1CCN(C2CCCC2)CC1
InChIKey: WHBCDNPPOUFKAB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by ion works assay
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 474.42, ALogP 5.71, HBA 2, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(-c3ccc(C(=O)NCCO)cc3)ccnc21
InChIKey: YDELNSXADYPQGS-BKUYFWCQSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 455.47, ALogP 3.28, HBA 7, HBD 3, PSA 113.68, QED 0.4
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C=CCC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: MIUIONPWXDNWET-RMXHKDRNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 487.42, ALogP 6.26, HBA 2, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C=C(c3ccccc3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: QJPQOMYSGGNMMU-PTYIZKHBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 89.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 563.51, ALogP 7.79, HBA 2, HBD 0, PSA 29.54, QED 0.3
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C=C(c3ccc(C#N)cc3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ATNGEEUVTIJBQN-QGYSTOEISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 588.52, ALogP 7.66, HBA 3, HBD 0, PSA 53.33, QED 0.29
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C=C(c3ccc(F)cc3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: NHUPTTPACBOYNX-WQUIFZNHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 581.5, ALogP 7.93, HBA 2, HBD 0, PSA 29.54, QED 0.29
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C=C(c3ccc(NS(C)(=O)=O)cc3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: WDALRJNIULBPSY-QGYSTOEISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 656.62, ALogP 7.16, HBA 4, HBD 1, PSA 75.71, QED 0.27
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C=C(c3ccc(CO)cc3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: NJWUPRCNXYNBNF-QGYSTOEISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 593.54, ALogP 7.28, HBA 3, HBD 1, PSA 49.77, QED 0.31
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cccc3ccccc23)cs1)C1CCOCC1
InChIKey: YXGUDIMUDRFJGV-WDNCENIBSA-N
Target: Baculoviral IAP repeat-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CA5
Assay: Antagonist activity at ML-IAP MLXBIR3SG domain by fluorescence polarization assay
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 506.67, ALogP 4.15, HBA 6, HBD 2, PSA 83.56, QED 0.5
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(F)c3ccccc23)cs1)C1CCCCC1
InChIKey: OXVDUVSHCWCOFU-ATANMQQVSA-N
Target: Baculoviral IAP repeat-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CA5
Assay: Antagonist activity at ML-IAP MLXBIR3SG domain by fluorescence polarization assay
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 522.69, ALogP 5.44, HBA 5, HBD 2, PSA 74.33, QED 0.43
Compound (SMILES): CCN(C(=O)c1cnc(-c2ccccc2C)cn1)c1ccc(OC)nc1
InChIKey: GZJDGINZCFBGRB-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human cloned vasopressin V1A receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 348.41, ALogP 3.52, HBA 5, HBD 0, PSA 68.21, QED 0.71
Compound (SMILES): COc1ccc(N(C(=O)c2cnc(-c3ccccc3C)cn2)C(C)C)cn1
InChIKey: ORHJUUZFBBHDBO-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human cloned vasopressin V1A receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 362.43, ALogP 3.91, HBA 5, HBD 0, PSA 68.21, QED 0.69
Compound (SMILES): COCCN(C(=O)c1cnc(-c2ccccc2C)cn1)c1ccc(OC)nc1
InChIKey: GTHUMUPRQVNRAE-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human cloned vasopressin V1A receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 378.43, ALogP 3.15, HBA 6, HBD 0, PSA 77.44, QED 0.63
Compound (SMILES): COc1ccc(N(C)C(=O)c2cnc(-c3ccc(F)cc3C)cn2)cn1
InChIKey: XLUINZVWTQZPGK-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human cloned vasopressin V1A receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 352.37, ALogP 3.27, HBA 5, HBD 0, PSA 68.21, QED 0.72
Compound (SMILES): COc1ccc(N(C)C(=O)c2cnc(-c3ccc(C#N)cc3C)cn2)cn1
InChIKey: OJOXFOACQKDTBX-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human cloned vasopressin V1A receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 359.39, ALogP 3, HBA 6, HBD 0, PSA 92, QED 0.71
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4c3[nH]c(=O)n4C)cc2)cc1
InChIKey: MKZLGFCSNXGUFB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in baculovirus system
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 511.59, ALogP 5.49, HBA 7, HBD 3, PSA 118.86, QED 0.29
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4c3[nH]c(=O)n4C)cc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: QBGJCNZOXWDEOS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in baculovirus system
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 511.59, ALogP 5.49, HBA 7, HBD 3, PSA 118.86, QED 0.29
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4c3n(C)c(=O)n4C)cc2)cc1
InChIKey: RFPBFQXAWZPZII-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in baculovirus system
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 525.61, ALogP 5.5, HBA 8, HBD 2, PSA 108, QED 0.32
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)c3ccccc23)n(-c2ccc(F)cc2)n1
InChIKey: KFYTYSBDIIRVNL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in baculovirus system
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 551.58, ALogP 6.46, HBA 6, HBD 4, PSA 129.72, QED 0.2
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)c2ccccc12
InChIKey: KSNPWIDVLPHDGT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in baculovirus system
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 471.52, ALogP 4.87, HBA 6, HBD 4, PSA 129.72, QED 0.3
Compound (SMILES): O=C(O)Cc1ccc(=O)n(C(F)F)c1
InChIKey: KXPPKWCBVXQXSO-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 203.14, ALogP 0.87, HBA 3, HBD 1, PSA 59.3, QED 0.79
Compound (SMILES): CC(C(=O)O)c1cccn(C(F)F)c1=O
InChIKey: UBXUMSZRHYSXOA-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 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 217.17, ALogP 1.43, HBA 3, HBD 1, PSA 59.3, QED 0.83
Compound (SMILES): CC(C(=O)O)c1ccn(C(F)F)c(=O)c1
InChIKey: MDGSIXWVTVQBGH-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 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 217.17, ALogP 1.43, HBA 3, HBD 1, PSA 59.3, QED 0.83
Compound (SMILES): CC(C(=O)O)c1ccc(=O)n(C(F)F)c1
InChIKey: GZUALTJOLIABKE-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 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 217.17, ALogP 1.43, HBA 3, HBD 1, PSA 59.3, QED 0.83
Compound (SMILES): CC(C)(C)c1[nH]c2ccccc2c1[C@H]1CCCN(Cc2ccc(/C=C/C(=O)NO)cc2F)C1
InChIKey: ILQPFWGPYWQTHJ-RPAADVPWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 expressed in baculovirus system by fluorescent assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 449.57, ALogP 5.5, HBA 3, HBD 3, PSA 68.36, QED 0.27
Compound (SMILES): CC(C)(C)c1[nH]c2ccccc2c1[C@@H]1CCCN(Cc2ccc(/C=C/C(=O)NO)cc2F)C1
InChIKey: ILQPFWGPYWQTHJ-VSFZPWCASA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 expressed in baculovirus system by fluorescent assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 449.57, ALogP 5.5, HBA 3, HBD 3, PSA 68.36, QED 0.27
Compound (SMILES): CCOC(=O)C1c2c[nH]nc2CCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YNXVSPCMOHSORF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human IMR-32 cells after 2 hrs by ELISA
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 369.83, ALogP 1.91, HBA 5, HBD 1, PSA 92.36, QED 0.83
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1c1nccs1
InChIKey: ICLCLISNCTWXGA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human IMR-32 cells after 2 hrs by ELISA
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 380.88, ALogP 3.01, HBA 5, HBD 1, PSA 78.95, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCc2n[nH]cc2C1c1nccs1
InChIKey: OGBXQEIQBNWCPQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human IMR-32 cells after 2 hrs by ELISA
Measurement: IC50 = 858 nM (pChEMBL 6.070000171661377)
Descriptors: MW 380.88, ALogP 2.86, HBA 5, HBD 1, PSA 78.95, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCc2n[nH]cc2C1CO
InChIKey: XJXQJWGKRLKOFX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human IMR-32 cells after 2 hrs by ELISA
Measurement: IC50 = 8658 nM (pChEMBL 5.059999942779541)
Descriptors: MW 327.79, ALogP 1.34, HBA 4, HBD 2, PSA 86.29, QED 0.89
Compound (SMILES): CN(C)C(=O)OCC1c2c[nH]nc2CCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: PXZHQXQGCCNTBI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human IMR-32 cells after 2 hrs by ELISA
Measurement: IC50 = 8251 nM (pChEMBL 5.079999923706055)
Descriptors: MW 398.87, ALogP 2.05, HBA 5, HBD 1, PSA 95.6, QED 0.85
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2CN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AGKBXPKPOSQVBS-LBPRGKRZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human IMR-32 cells after 2 hrs by ELISA
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 325.82, ALogP 2.59, HBA 3, HBD 1, PSA 66.06, QED 0.94
Compound (SMILES): CC(=O)NCC[C@@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)NO
InChIKey: RLHOCYLKSSHKMW-QGZVFWFLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by fluorometric assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 391.45, ALogP 1.03, HBA 5, HBD 4, PSA 124.6, QED 0.4
Compound (SMILES): O=C(NO)[C@@H](CCN1C(=O)c2ccccc2C1=O)NS(=O)(=O)c1ccc(-c2ccccc2C(F)(F)F)cc1
InChIKey: HOKBADYASDUFAM-OAQYLSRUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by fluorometric assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 547.51, ALogP 3.21, HBA 6, HBD 3, PSA 132.88, QED 0.23
Compound (SMILES): CC(=O)NCC[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)NO
InChIKey: XXZNXULRAJJTRV-LLVKDONJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by fluorometric assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 394.25, ALogP 0.13, HBA 5, HBD 4, PSA 124.6, QED 0.39
Compound (SMILES): O=C(NO)[C@@H](CCN1C(=O)c2ccccc2C1=O)NS(=O)(=O)c1ccc(Br)cc1
InChIKey: MTDVSXPXWCWOED-OAHLLOKOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by fluorometric assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 482.31, ALogP 1.29, HBA 6, HBD 3, PSA 132.88, QED 0.31
Compound (SMILES): CCN1CCC(N(C(=O)NCc2ccc(F)cc2)c2ccc(Cl)cc2)CC1
InChIKey: AJQVFVAJQHQUGW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by ion works assay
Measurement: IC50 = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 389.9, ALogP 4.68, HBA 2, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): CCN1CCC(N(C(=O)NCc2ccc(F)cc2)c2ccc(Cl)cn2)CC1
InChIKey: HVPUGUKUEQHDMX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by ion works assay
Measurement: IC50 = 9190 nM (pChEMBL 5.039999961853027)
Descriptors: MW 390.89, ALogP 4.07, HBA 3, HBD 1, PSA 48.47, QED 0.84
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C=C(c3ccncc3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: WOOZAKIVTNHHQU-SAYLLPIZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 564.5, ALogP 7.19, HBA 3, HBD 0, PSA 42.43, QED 0.31
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C=C(c3cc[n+]([O-])cc3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: YNAOGLNBSDJIAP-SAYLLPIZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 580.5, ALogP 6.42, HBA 3, HBD 0, PSA 56.48, QED 0.2
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C=C(c3ccnc(F)c3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: UJOXEFFCEGXDCC-JJQQXIGVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 582.49, ALogP 7.33, HBA 3, HBD 0, PSA 42.43, QED 0.23
Compound (SMILES): Cc1cc(C2=CC(=O)N3C[C@H](O[C@H](C)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H](c4ccc(F)cc4)C3C2)ccn1
InChIKey: YJQXBEODOOOJJQ-PTYIZKHBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 578.53, ALogP 7.49, HBA 3, HBD 0, PSA 42.43, QED 0.29
Compound (SMILES): COc1cc(C2=CC(=O)N3C[C@H](O[C@H](C)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H](c4ccc(F)cc4)C3C2)ccn1
InChIKey: RPEJUMUSKMYYSP-ZAYWWLBMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 594.53, ALogP 7.2, HBA 4, HBD 0, PSA 51.66, QED 0.28
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C=C(c3cc[nH]c(=O)c3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HTSQNJFEFBCXIY-JJQQXIGVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 580.5, ALogP 6.48, HBA 3, HBD 1, PSA 62.4, QED 0.35
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C=C(c3cccnc3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: XTXAUEXLFXZQDQ-SAYLLPIZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 564.5, ALogP 7.19, HBA 3, HBD 0, PSA 42.43, QED 0.31
Compound (SMILES): CC(C)Cn1cc(-c2ccccc2)nc1-c1nonc1N
InChIKey: ILJNSSZIEPAUIQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 283.33, ALogP 2.84, HBA 6, HBD 1, PSA 82.76, QED 0.8
Compound (SMILES): Cc1cn(CC(C)C)c(-c2nonc2N)n1
InChIKey: VJPQVJGSYWEPEZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 221.26, ALogP 1.48, HBA 6, HBD 1, PSA 82.76, QED 0.85
Compound (SMILES): CC(C)Cn1cc(C#N)nc1-c1nonc1N
InChIKey: RIQVGHLUYJLYMD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 232.25, ALogP 1.04, HBA 7, HBD 1, PSA 106.55, QED 0.85
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1
InChIKey: XMRGQUDUVGRCBS-HXUWFJFHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of human wild type CXCR3
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 605.59, ALogP 6.06, HBA 7, HBD 0, PSA 90.21, QED 0.19
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2ncccc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1
InChIKey: KKZXIEYKPIMYPS-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-1P10 from human CXCR3 expressed in human PBMC after 2 hrs by scintillation counting in plasma
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 688.62, ALogP 5.45, HBA 8, HBD 0, PSA 111.46, QED 0.19
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(Cc3ccc[n+]([O-])c3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3ncccc3c2=O)cc1
InChIKey: DMBGCHREERYYSP-OAQYLSRUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-IP-10 from CXCR3 in presence of 100% human serum
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 619.6, ALogP 5.04, HBA 8, HBD 0, PSA 113.49, QED 0.16
Compound (SMILES): CNc1cc2nc(NCc3cccnc3)nc(C(=O)c3cccs3)c2s1
InChIKey: RMJSDWIAVCAAMH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Fluorometric Imaging Plate Reader (FLIPR) Asssay: The use of a Fluorometric Imaging Plate Reader (FLIPR) to measure calcium flux in Adenosine-receptor expressing cells is a well-established technique. In this assay calcium flux is triggered by receptor activation and measured through the fluorescence of an incorporated calcium-sensitive dye. The potencies shown were determined using expressed human adenosine A2B receptors in mammalian cell lines. Selectivity values were obtained by using mammalian cell lines expressing the human adenosine A1, A2A and A3 receptors.
Measurement: IC50 = 57.6 nM (pChEMBL 7.239999771118164)
Descriptors: MW 381.49, ALogP 4.03, HBA 8, HBD 2, PSA 79.8, QED 0.49
Compound (SMILES): CCNc1cc2nc(NCc3cccnc3)nc(C(=O)c3cccs3)c2s1
InChIKey: GQSJGNQPKLGYJZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Fluorometric Imaging Plate Reader (FLIPR) Asssay: The use of a Fluorometric Imaging Plate Reader (FLIPR) to measure calcium flux in Adenosine-receptor expressing cells is a well-established technique. In this assay calcium flux is triggered by receptor activation and measured through the fluorescence of an incorporated calcium-sensitive dye. The potencies shown were determined using expressed human adenosine A2B receptors in mammalian cell lines. Selectivity values were obtained by using mammalian cell lines expressing the human adenosine A1, A2A and A3 receptors.
Measurement: IC50 = 118.3 nM (pChEMBL 6.929999828338623)
Descriptors: MW 395.51, ALogP 4.42, HBA 8, HBD 2, PSA 79.8, QED 0.45
Compound (SMILES): CN(C)c1cc2nc(NCc3cccnc3)nc(C(=O)c3cccs3)c2s1
InChIKey: VGLSCMPCDPYQTM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Fluorometric Imaging Plate Reader (FLIPR) Asssay: The use of a Fluorometric Imaging Plate Reader (FLIPR) to measure calcium flux in Adenosine-receptor expressing cells is a well-established technique. In this assay calcium flux is triggered by receptor activation and measured through the fluorescence of an incorporated calcium-sensitive dye. The potencies shown were determined using expressed human adenosine A2B receptors in mammalian cell lines. Selectivity values were obtained by using mammalian cell lines expressing the human adenosine A1, A2A and A3 receptors.
Measurement: IC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 395.51, ALogP 4.06, HBA 8, HBD 1, PSA 71.01, QED 0.5
Compound (SMILES): C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: FKUBIEWSGBVADJ-VZBPFLCRSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley rat lens aldose reductase by spectrofluorimetry
Measurement: IC50 = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 456.67, ALogP 5.74, HBA 3, HBD 3, PSA 77.76, QED 0.46
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3ncccc3O)cc2)no1
InChIKey: BGVQPQHIUOTLBT-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to CSF1R
Measurement: Kd = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 395.42, ALogP 3.97, HBA 6, HBD 4, PSA 129.38, QED 0.53
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3cc4ccccc4cn3)cc2)no1
InChIKey: YRUDYNCGPZHXRB-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to CSF1R
Measurement: Kd = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 429.48, ALogP 5.42, HBA 5, HBD 3, PSA 109.15, QED 0.4
Compound (SMILES): CCN(C(=O)c1cccc(Cl)c1Cl)[C@H]1CCNC1
InChIKey: JSYQQBKBYKJHAO-VIFPVBQESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]dopamine from human DAT receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 287.19, ALogP 2.82, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: KXYUVZFKXATOCP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in HEK293 cells assessed as DHET production
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 328.84, ALogP 4.93, HBA 1, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)Nc2noc3ccccc23)C1
InChIKey: RECUJGQMLDHPOK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 335.41, ALogP 4.41, HBA 3, HBD 1, PSA 58.37, QED 0.75
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)Nc2ccncc2)C1
InChIKey: GHVKHDJQMCSVLZ-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human microsomal epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.39, ALogP 3.67, HBA 2, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)Nc2ccc(-c3ccccc3)cc2)C1
InChIKey: SHOBDCUSXYTMQM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 370.5, ALogP 5.94, HBA 1, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)CC(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: UODITNOILLXLOO-VGWDZYRESA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 456.71, ALogP 7.23, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): CCCN(C(=O)c1cccc(Cl)c1Cl)[C@H]1CCNC1
InChIKey: GAOZHRLCFIUCBN-JTQLQIEISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]dopamine from human DAT receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 301.22, ALogP 3.21, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CC(C)CN(C(=O)c1cccc(Cl)c1Cl)[C@H]1CCNC1
InChIKey: PIKCALBGLDBAKK-NSHDSACASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]dopamine from human DAT receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 315.24, ALogP 3.45, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): O=C(c1cccc(Cl)c1Cl)N(CC(F)(F)F)[C@H]1CCNC1
InChIKey: IUTSKNRONKMGOS-QMMMGPOBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]dopamine from human DAT receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 341.16, ALogP 3.36, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): O=C(c1cccc(Cl)c1Cl)N(CCC1CC1)[C@H]1CCNC1
InChIKey: GZAWVIWERRSMCS-LBPRGKRZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]dopamine from human DAT receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 327.26, ALogP 3.6, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CC(C)(C)CN(C(=O)c1cccc(Cl)c1Cl)[C@H]1CCNC1
InChIKey: GSMFLJBANXQXTM-NSHDSACASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]dopamine from human DAT receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 329.27, ALogP 3.84, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): O=C(c1cccc(Cl)c1Cl)N(C1CCCC1)[C@H]1CCNC1
InChIKey: MPGDFMOXIHFZSL-LBPRGKRZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]dopamine from human DAT receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 983 nM (pChEMBL 6.010000228881836)
Descriptors: MW 327.26, ALogP 3.74, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CCC(CC)N(C(=O)c1cccc(Cl)c1Cl)[C@H]1CCNC1
InChIKey: PMZYRKGBQBCWOA-LBPRGKRZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]dopamine from human DAT receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 329.27, ALogP 3.99, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): N#C[C@@]1(NC(=O)[C@@H](N)Cc2cccs2)C[C@@H]1c1ccccc1
InChIKey: FUYOZZGSCQXNCB-VYDXJSESSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 311.41, ALogP 2.18, HBA 4, HBD 2, PSA 78.91, QED 0.89
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)NCc2ccc(Cl)cc2Cl)C1
InChIKey: MBEXSEUYYAPDIQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.32, ALogP 5.26, HBA 1, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)NCc2ccc(-c3ccccc3C(F)(F)F)cc2)C1
InChIKey: JAJFLSQZGKSQFF-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human microsomal epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.52, ALogP 6.64, HBA 1, HBD 1, PSA 32.34, QED 0.47
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)NCc2ccc(-c3cccc(Cl)c3)cc2)C1
InChIKey: SFAHBRRRIPXYTB-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human microsomal epoxide hydrolase
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 418.97, ALogP 6.27, HBA 1, HBD 1, PSA 32.34, QED 0.53
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)NCc2ccc(-c3ccccn3)cc2)C1
InChIKey: JQJWBTBQHCLTMC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in HEK293 cells assessed as DHET production
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 385.51, ALogP 5.01, HBA 2, HBD 1, PSA 45.23, QED 0.69
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: URVWBJYKWNSVGT-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Liver Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 482.54, ALogP 0.92, HBA 8, HBD 0, PSA 111.68, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1
InChIKey: KNAWMKIGAFSGGS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 assessed as ATP product formation by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 426.52, ALogP 1.4, HBA 6, HBD 0, PSA 93.22, QED 0.69
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1
InChIKey: FFYHJRQRUXNJJJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Liver Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 449.51, ALogP 1.02, HBA 7, HBD 0, PSA 117.01, QED 0.68
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: FFJYERBPBBESEV-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Liver Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1751 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 458.95, ALogP 1.81, HBA 6, HBD 0, PSA 93.22, QED 0.69
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(Cc1ccc(-c2ncon2)cc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XEAOPVUAMONVLA-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in HEK293 cells after overnight incubation by Western blotting analysis
Measurement: ED50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 520.89, ALogP 3.92, HBA 6, HBD 1, PSA 119.39, QED 0.43
Compound (SMILES): O=C(Nc1cccc(-c2ccnc3cc(-c4ccncc4)nn23)c1)c1cccc(C(F)(F)F)c1
InChIKey: LCMNWMABPDVIPG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 459.43, ALogP 5.73, HBA 5, HBD 1, PSA 72.18, QED 0.37
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: HBYUOPZPUFKIMC-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Liver Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 442.49, ALogP 1.29, HBA 6, HBD 0, PSA 93.22, QED 0.71
Compound (SMILES): O=S(=O)(c1cccc(F)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: SOEFEUAERZUSNF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 assessed as ATP product formation by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 442.49, ALogP 1.29, HBA 6, HBD 0, PSA 93.22, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIKey: GPCKIBUKXJHNOS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M1 isoform. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 442.49, ALogP 1.29, HBA 6, HBD 0, PSA 93.22, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIKey: SHWNKRPMUBFWKE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 assessed as ATP product formation by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 460.48, ALogP 1.43, HBA 6, HBD 0, PSA 93.22, QED 0.69
Compound (SMILES): COc1ccc(C=O)cc1OC
InChIKey: WJUFSDZVCOTFON-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 166.18, ALogP 1.52, HBA 3, HBD 0, PSA 35.53, QED 0.64
Compound (SMILES): C[C@H](NC(=O)Cc1ccc(F)c(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIKey: XIRTZNQDBRXUOJ-XOBRGWDASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Displacement of [3H]5-chloro-N-((2S,3R)-5,5,5-trifluoro-1-hydroxy-3-methylpentan-2-yl)thiophene-2-sulfonamide from gamma secretase in human SH-SY5Y cells by competitive binding assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 432.47, ALogP 3.21, HBA 4, HBD 2, PSA 84.5, QED 0.66
Compound (SMILES): Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC(CCO)CCO)nc21
InChIKey: JYYLVUFNAHSSFE-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of GAK
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 406.39, ALogP 1.94, HBA 8, HBD 3, PSA 109.5, QED 0.52
Compound (SMILES): NC(=O)c1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1F
InChIKey: FYSRKRZDBHOFAY-UHFFFAOYSA-N
Target: Activin receptor type-2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13705
Assay: Binding affinity to ACVR2beta
Measurement: Kd = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 404.32, ALogP 3.62, HBA 3, HBD 2, PSA 102.31, QED 0.65
Compound (SMILES): CNC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1
InChIKey: KCAJXIDMCNPGHZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase-dependent HSP-27 phosphorylation in human U937 cells
Measurement: IC50 = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 477.31, ALogP 4.43, HBA 4, HBD 1, PSA 60.33, QED 0.59