lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c(Nc2ccncc2F)nc2c(C3CCN(C(=O)OC)CC3)csc2c1=O
InChIKey: HQKUXNBKAFHBHJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 431.49, ALogP 3.7, HBA 8, HBD 1, PSA 89.35, QED 0.68
Compound (SMILES): CCn1c(Nc2ccncc2F)nc2c(C3CCCN(C(=O)OC)C3)csc2c1=O
InChIKey: XSNLHLHGJSLJQA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 431.49, ALogP 3.7, HBA 8, HBD 1, PSA 89.35, QED 0.68
Compound (SMILES): CCn1c(Nc2ccncc2F)nc2c(C3CCCN(C(=O)C(C)(C)CO)C3)csc2c1=O
InChIKey: DVOSPTOWEQEYQB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 473.57, ALogP 3.48, HBA 8, HBD 2, PSA 100.35, QED 0.57
Compound (SMILES): CCn1c(Nc2ccncc2F)nc2c(C3CCCN(C(=O)C4(C#N)CC4)C3)csc2c1=O
InChIKey: OZGMVFAOJFAKML-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 466.54, ALogP 3.77, HBA 8, HBD 1, PSA 103.91, QED 0.61
Compound (SMILES): C=C1CC/C=C/CC[C@@H]2[C@@H]1CC2(C)C
InChIKey: NSBBNKZXPXCEKG-IJWDBEHRSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPAR-alpha (unknown origin) expressed in HEK293 cells by TR-FRET assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 190.33, ALogP 4.34, HBA 0, HBD 0, PSA 0, QED 0.5
Compound (SMILES): COc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c1
InChIKey: QINPEPAQOBZPOF-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK by by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 541.03, ALogP 4.51, HBA 8, HBD 4, PSA 148.33, QED 0.25
Compound (SMILES): COc1ccc(OC)c(Nc2nccnc2NS(=O)(=O)c2cccc(NC(C)=O)c2)c1
InChIKey: NCZPVBNAYVUZAA-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase C2 domain-containing subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O75747
Assay: Inhibition of human GDT-fused recombinant PI3K-C2gamma assessed as residual activity by nonradiometric ADP-Glo assay
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 443.49, ALogP 3, HBA 8, HBD 3, PSA 131.54, QED 0.48
Compound (SMILES): COc1ccc(OC)c(Nc2nccnc2NS(=O)(=O)c2cccc(C(=O)O)c2)c1
InChIKey: XXNWVWUJFIZBAQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase C2 domain-containing subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O75747
Assay: Inhibition of human GDT-fused recombinant PI3K-C2gamma assessed as residual activity by nonradiometric ADP-Glo assay
Measurement: IC50 = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 430.44, ALogP 2.74, HBA 8, HBD 3, PSA 139.74, QED 0.49
Compound (SMILES): COc1cc(Nc2nccnc2NS(=O)(=O)c2cccc(N)c2)cc(OC)c1
InChIKey: ISLARFWIZBJRBF-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase C2 domain-containing subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O75747
Assay: Inhibition of human GDT-fused recombinant PI3K-C2gamma assessed as residual activity by nonradiometric ADP-Glo assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 401.45, ALogP 2.62, HBA 8, HBD 3, PSA 128.46, QED 0.52
Compound (SMILES): O=S(=O)(Nc1nccnc1Nc1cc(O)ccc1Cl)c1ccccc1
InChIKey: WSPCOBGPMKQBAU-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase C2 domain-containing subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O75747
Assay: Inhibition of human GDT-fused recombinant PI3K-C2gamma assessed as residual activity by nonradiometric ADP-Glo assay
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 376.83, ALogP 3.38, HBA 6, HBD 3, PSA 104.21, QED 0.63
Compound (SMILES): CCCCCCc1ccc(Oc2ccccc2C#N)c(O)c1
InChIKey: RPZKERMNVCALKE-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 235.6 nM (pChEMBL 6.630000114440918)
Descriptors: MW 295.38, ALogP 5.18, HBA 3, HBD 1, PSA 53.25, QED 0.72
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(O)c3ccccc23)cc1
InChIKey: BKEZPAKTGANESH-UHFFFAOYSA-N
Target: Cytochrome b-c1 complex subunit 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P14927
Assay: Modulation of UQCRB in human HepG2 cells assessed as inhibition of HIF-1alpha for 4 hrs under 1%O2 by Western blot analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 355.46, ALogP 4.64, HBA 3, HBD 2, PSA 66.4, QED 0.67
Compound (SMILES): CC(C)c1nc2c(c3c1[C@@H](c1ccc(C(F)(F)F)cc1)OC31CCOCC1)[C@@H](O)CC(C)(C)C2
InChIKey: HKASDKLLEVWKJA-YADARESESA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP in presence of 88% human plasma by fluorescence transfer assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 475.55, ALogP 6.35, HBA 4, HBD 1, PSA 51.58, QED 0.55
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)(C)C)C(=O)C(=O)NCc1ccccc1
InChIKey: ZYWRGVYLRLGIGH-NGYIFUPDSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using ABz-Gly-Ile-Val-Arg-Ala-Lys-DNP-OH as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 522.65, ALogP 2.36, HBA 5, HBD 4, PSA 133.47, QED 0.34
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)(C)C)C(=O)C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: LAIDZDNQUGSWSC-JKFKMHIGSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using ABz-Gly-Ile-Val-Arg-Ala-Lys-DNP-OH as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 984 nM (pChEMBL 6.010000228881836)
Descriptors: MW 601.73, ALogP 1.01, HBA 7, HBD 5, PSA 193.63, QED 0.22
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)(C)C)C(=O)C(=O)NCc1ccc(CN(C)C)cc1
InChIKey: ZJLYONIWSJARJS-IDNYDCHQSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using ABz-Gly-Ile-Val-Arg-Ala-Lys-DNP-OH as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 579.74, ALogP 2.42, HBA 6, HBD 4, PSA 136.71, QED 0.27
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: BPEXHHDUXKPPRN-FKCCAMBISA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using ABz-Gly-Ile-Val-Arg-Ala-Lys-DNP-OH as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 536.67, ALogP 2.92, HBA 5, HBD 4, PSA 133.47, QED 0.33
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)(C)C)C(=O)C(=O)NCc1cn[nH]c1
InChIKey: FQPVAGMSUSGTOM-NBHGPNQESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using ABz-Gly-Ile-Val-Arg-Ala-Lys-DNP-OH as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 512.61, ALogP 1.09, HBA 6, HBD 5, PSA 162.15, QED 0.28
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)C(=O)NCC(=O)N1CCN(C)CC1
InChIKey: TTXHVPPAPYVFPS-LNBJVWSJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using ABz-Gly-Ile-Val-Arg-Ala-Lys-DNP-OH as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 606.72, ALogP 0.13, HBA 7, HBD 4, PSA 157.02, QED 0.24
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)C(=O)NCC(=O)N1CCCCC1
InChIKey: IISCWURODGDTFA-LNBJVWSJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using ABz-Gly-Ile-Val-Arg-Ala-Lys-DNP-OH as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 591.71, ALogP 1.37, HBA 6, HBD 4, PSA 153.78, QED 0.26
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)C(=O)NCC(=O)N1CCOCC1
InChIKey: JIEVVIHBXXJQCJ-CVJWPJSTSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using ABz-Gly-Ile-Val-Arg-Ala-Lys-DNP-OH as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 593.68, ALogP 0.22, HBA 7, HBD 4, PSA 163.01, QED 0.24
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)(C)C)C(=O)C(=O)NCC(=O)N1CCN(C)CC1
InChIKey: VWNQAZSSUCNNNW-NGYIFUPDSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using ABz-Gly-Ile-Val-Arg-Ala-Lys-DNP-OH as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 572.71, ALogP -0.06, HBA 7, HBD 4, PSA 157.02, QED 0.27
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)C(=O)NCC(=O)N1CCN(C(C)C)CC1
InChIKey: QYQZHNJGIGZGDH-KMDNEMHUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using ABz-Gly-Ile-Val-Arg-Ala-Lys-DNP-OH as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 634.78, ALogP 0.91, HBA 7, HBD 4, PSA 157.02, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)C(=O)N[C@@H](C)C(=O)N1CCN(C)CC1
InChIKey: BNUWHUVPEYIVAB-ZCUSHOGSSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using ABz-Gly-Ile-Val-Arg-Ala-Lys-DNP-OH as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 620.75, ALogP 0.52, HBA 7, HBD 4, PSA 157.02, QED 0.24
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)(C)C)C(=O)C(=O)NCC(=O)N1CCc2ccccc2C1
InChIKey: LCCMITBVVQUZBD-JKJMAWGESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using ABz-Gly-Ile-Val-Arg-Ala-Lys-DNP-OH as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 605.74, ALogP 1.75, HBA 6, HBD 4, PSA 153.78, QED 0.29
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)C(=O)NCC(=O)N1CC[N+](C)(C)CC1.O=C[O-]
InChIKey: LGPISWSSFYTPNG-AOHUJMTJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using ABz-Gly-Ile-Val-Arg-Ala-Lys-DNP-OH as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 621.76, ALogP 0.28, HBA 6, HBD 4, PSA 153.78, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2ccccc12)C(=O)C(=O)NCC(=O)N1CCN(C)CC1
InChIKey: CJUPSZHEOFHTOV-PPSCSQRBSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using ABz-Gly-Ile-Val-Arg-Ala-Lys-DNP-OH as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 656.78, ALogP 1.29, HBA 7, HBD 4, PSA 157.02, QED 0.2
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1)C12CC3CC(CC(C3)C1)C2)C(=O)C(=O)NCC(=O)N1CCN(C)CC1
InChIKey: XRLXYJBWEZTQDO-PWBSAUPBSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using ABz-Gly-Ile-Val-Arg-Ala-Lys-DNP-OH as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 650.82, ALogP 1.11, HBA 7, HBD 4, PSA 157.02, QED 0.25
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccnc2ccccc12)C(C)(C)C)C(=O)C(=O)NCC(=O)N1CCN(C(C)C)CC1
InChIKey: FGOVJPRNEYIZTJ-DETITRACSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using ABz-Gly-Ile-Val-Arg-Ala-Lys-DNP-OH as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 651.81, ALogP 1.26, HBA 8, HBD 4, PSA 169.91, QED 0.25
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N1Cc2ccccc2C1=O)C(C)(C)C)C(=O)C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: ZPDOQGXBLCYVCI-VVMVZBAXSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using ABz-Gly-Ile-Val-Arg-Ala-Lys-DNP-OH as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 3049 nM (pChEMBL 5.519999980926514)
Descriptors: MW 613.74, ALogP 1.24, HBA 7, HBD 4, PSA 184.84, QED 0.27
Compound (SMILES): CNC(=O)c1ccc(CNC(=O)C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](N2Cc3ccccc3C2=O)C(C)(C)C)C(C)C)cc1
InChIKey: CNBGLCHLXFVGMJ-VFHOHQAYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using ABz-Gly-Ile-Val-Arg-Ala-Lys-DNP-OH as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 3571 nM (pChEMBL 5.449999809265137)
Descriptors: MW 591.71, ALogP 1.95, HBA 6, HBD 4, PSA 153.78, QED 0.29
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N1Cc2ccccc2C1=O)C(C)(C)C)C(=O)C(=O)NCc1ccc(CN(C)C)cc1
InChIKey: RYXLUZHHMOTRIL-JKJMAWGESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using ABz-Gly-Ile-Val-Arg-Ala-Lys-DNP-OH as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 2847 nM (pChEMBL 5.550000190734863)
Descriptors: MW 591.75, ALogP 2.65, HBA 6, HBD 3, PSA 127.92, QED 0.33
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1cccc2ccccc12)C(C)(C)C)C(=O)C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: KMPBNLSKMODTGI-IYKJZBSOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using ABz-Gly-Ile-Val-Arg-Ala-Lys-DNP-OH as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 651.79, ALogP 2.16, HBA 7, HBD 5, PSA 193.63, QED 0.19
Compound (SMILES): COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(=O)N2)n1
InChIKey: WSMQUUGTQYPVPD-OAHLLOKOSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of recombinant human N-terminal His6-tagged TRAP1 (60 to 704 residues) ATPase activity expressed in Escherichia coli BL21-CodonPlus-RIL after overnight incubation by BioMol green dye-based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 379.4, ALogP 2.6, HBA 6, HBD 2, PSA 103.02, QED 0.73
Compound (SMILES): COc1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)cc1
InChIKey: PFUHEDXCYMUYNJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 308.34, ALogP 2.75, HBA 5, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): O=C(Nc1nc2cccc(-c3cccc(OCc4ccccc4)c3)n2n1)C1CC1
InChIKey: AKDKCIMVICLWIO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: JAK1 Inhibition Assay: Recombinant human JAK1 catalytic domain (amino acids 850-1154; catalog number 08-144) was purchased from Carna Biosciences. 10 ng of JAK1 was incubated with 12.5 μg polyGT substrate (Sigma catalog number P0275) in kinase reaction buffer (15 mM Tris-HCl pH 7.5, 1 mM DTT, 0.01% Tween-20, 10 mM MgCl2, 2 μM non-radioactive ATP, 0.25 μCi 33P-gamma-ATP (GE Healthcare, catalog number AH9968) final concentrations) with or without 5 μL containing test compound or vehicle (DMSO, 1% final concentration), in a total volume of 25 μL, in a polypropylene 96-well plate (Greiner, V-bottom). After 45 min at 30° C., reactions were stopped by adding of 25 μL/well of 150 mM phosphoric acid. All of the terminated kinase reaction was transferred to prewashed (75 mM phosphoric acid) 96 well filter plates (Perkin Elmer catalog number 6005177) using a cell harvester (Perkin Elmer). Plates were washed 6 times with 300 μL per well of a 75 mM phosphoric acid solution and the bottom of the plates was sealed. 40 μL/well of Microscint-20 was added, the top of the plates was sealed and readout was performed using the Topcount (Perkin Elmer). Kinase activity was calculated by subtracting counts per minute (cpm) obtained in the presence of a positive control inhibitor (10 μM staurosporine) from cpm obtained in the presence of vehicle. The ability of a test compound to inhibit this activity was determined as:Percentage inhibition=((cpm determined for sample with test compound present−cpm determined for sample with positive control inhibitor) divided by (cpm determined in the presence of vehicle−cpm determined for sample with positive control inhibitor))*100%.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 384.44, ALogP 4.32, HBA 5, HBD 1, PSA 68.52, QED 0.54
Compound (SMILES): O=C(Nc1nc2cccc(-c3ccc(NS(=O)(=O)C4CC4)cc3)n2n1)C1CC1
InChIKey: SPMMQJFOUIZPPM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: JAK1 Inhibition Assay: Recombinant human JAK1 catalytic domain (amino acids 850-1154; catalog number 08-144) was purchased from Carna Biosciences. 10 ng of JAK1 was incubated with 12.5 μg polyGT substrate (Sigma catalog number P0275) in kinase reaction buffer (15 mM Tris-HCl pH 7.5, 1 mM DTT, 0.01% Tween-20, 10 mM MgCl2, 2 μM non-radioactive ATP, 0.25 μCi 33P-gamma-ATP (GE Healthcare, catalog number AH9968) final concentrations) with or without 5 μL containing test compound or vehicle (DMSO, 1% final concentration), in a total volume of 25 μL, in a polypropylene 96-well plate (Greiner, V-bottom). After 45 min at 30° C., reactions were stopped by adding of 25 μL/well of 150 mM phosphoric acid. All of the terminated kinase reaction was transferred to prewashed (75 mM phosphoric acid) 96 well filter plates (Perkin Elmer catalog number 6005177) using a cell harvester (Perkin Elmer). Plates were washed 6 times with 300 μL per well of a 75 mM phosphoric acid solution and the bottom of the plates was sealed. 40 μL/well of Microscint-20 was added, the top of the plates was sealed and readout was performed using the Topcount (Perkin Elmer). Kinase activity was calculated by subtracting counts per minute (cpm) obtained in the presence of a positive control inhibitor (10 μM staurosporine) from cpm obtained in the presence of vehicle. The ability of a test compound to inhibit this activity was determined as:Percentage inhibition=((cpm determined for sample with test compound present−cpm determined for sample with positive control inhibitor) divided by (cpm determined in the presence of vehicle−cpm determined for sample with positive control inhibitor))*100%.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 397.46, ALogP 2.65, HBA 6, HBD 2, PSA 105.46, QED 0.67
Compound (SMILES): N#CCc1ccccc1NCc1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)cc1
InChIKey: MACBUYCJZAASKV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: JAK1 Inhibition Assay: Recombinant human JAK1 catalytic domain (amino acids 850-1154; catalog number 08-144) was purchased from Carna Biosciences. 10 ng of JAK1 was incubated with 12.5 μg polyGT substrate (Sigma catalog number P0275) in kinase reaction buffer (15 mM Tris-HCl pH 7.5, 1 mM DTT, 0.01% Tween-20, 10 mM MgCl2, 2 μM non-radioactive ATP, 0.25 μCi 33P-gamma-ATP (GE Healthcare, catalog number AH9968) final concentrations) with or without 5 μL containing test compound or vehicle (DMSO, 1% final concentration), in a total volume of 25 μL, in a polypropylene 96-well plate (Greiner, V-bottom). After 45 min at 30° C., reactions were stopped by adding of 25 μL/well of 150 mM phosphoric acid. All of the terminated kinase reaction was transferred to prewashed (75 mM phosphoric acid) 96 well filter plates (Perkin Elmer catalog number 6005177) using a cell harvester (Perkin Elmer). Plates were washed 6 times with 300 μL per well of a 75 mM phosphoric acid solution and the bottom of the plates was sealed. 40 μL/well of Microscint-20 was added, the top of the plates was sealed and readout was performed using the Topcount (Perkin Elmer). Kinase activity was calculated by subtracting counts per minute (cpm) obtained in the presence of a positive control inhibitor (10 μM staurosporine) from cpm obtained in the presence of vehicle. The ability of a test compound to inhibit this activity was determined as:Percentage inhibition=((cpm determined for sample with test compound present−cpm determined for sample with positive control inhibitor) divided by (cpm determined in the presence of vehicle−cpm determined for sample with positive control inhibitor))*100%.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 422.49, ALogP 4.42, HBA 6, HBD 2, PSA 95.11, QED 0.46
Compound (SMILES): O=C(Nc1nc2cccc(-c3ccc(CN4CCOCC4)cc3)n2n1)C1CC1
InChIKey: XDPDUHYHLILQIX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition Assay: In vitro inhibition assay using various enzyme.
Measurement: IC50 = 184.7 nM (pChEMBL 6.730000019073486)
Descriptors: MW 377.45, ALogP 2.58, HBA 6, HBD 1, PSA 71.76, QED 0.74
Compound (SMILES): CN1CCN(Cc2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)CC1
InChIKey: SXWRNFZIFKCSFO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition Assay: In vitro inhibition assay using various enzyme.
Measurement: IC50 = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 390.49, ALogP 2.49, HBA 6, HBD 1, PSA 65.77, QED 0.73
Compound (SMILES): O=C(Nc1nc2cccc(-c3ccc(CNC(=O)C(F)(F)F)cc3)n2n1)C1CC1
InChIKey: MPBHPDLHHIZHAH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human whole blood assessed as inhibition of IL-6-induced pSTAT1
Measurement: IC50 = 4467 nM (pChEMBL 5.349999904632568)
Descriptors: MW 403.36, ALogP 2.92, HBA 5, HBD 2, PSA 88.39, QED 0.69
Compound (SMILES): O=C(Nc1nc2cccc(-c3ccc(CN4CCC(F)(F)CC4)cc3)n2n1)C1CC1
InChIKey: PFKFICBDHPHHLW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human whole blood assessed as inhibition of IL-6-induced pSTAT1
Measurement: IC50 = 2749 nM (pChEMBL 5.559999942779541)
Descriptors: MW 411.46, ALogP 3.98, HBA 5, HBD 1, PSA 62.53, QED 0.69
Compound (SMILES): O=C(Nc1nc2cccc(-c3ccc(CNC4CCS(=O)(=O)C4)cc3)n2n1)C1CC1
InChIKey: UABXGLFOIASIQY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human whole blood assessed as inhibition of IL-6-induced pSTAT1
Measurement: IC50 = 6152 nM (pChEMBL 5.210000038146973)
Descriptors: MW 425.51, ALogP 2.02, HBA 7, HBD 2, PSA 105.46, QED 0.63
Compound (SMILES): O=C([O-])c1cnn(Cc2ccc(-c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)cc2)c1.[Na+]
InChIKey: OEJSBPQVEMGCGH-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1R expressed in RH7777 membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 496.47, ALogP 6.09, HBA 7, HBD 1, PSA 94.04, QED 0.31
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4c(cnn4CCC(=O)[O-])c3)no2)cc1Cl.[Na+]
InChIKey: FXJQVCYNBNOHLG-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1R expressed in RH7777 membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 426.86, ALogP 4.67, HBA 7, HBD 1, PSA 103.27, QED 0.46
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c3cnn4CCC(=O)[O-])no2)cc1Cl.[Na+]
InChIKey: DIXCGVMXSICCHD-UHFFFAOYSA-M
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 426.86, ALogP 4.67, HBA 7, HBD 1, PSA 103.27, QED 0.46
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c3CNC4)no2)cc1Cl
InChIKey: SQGHDWNCLUHUBQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1R expressed in RH7777 membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 355.83, ALogP 4.45, HBA 5, HBD 1, PSA 60.18, QED 0.75
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCNCC4)no2)cc1Cl
InChIKey: FHCSSUVFKCJFPU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1R expressed in RH7777 membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 383.88, ALogP 4.53, HBA 5, HBD 1, PSA 60.18, QED 0.72
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCNCC4)no2)cc1C#N
InChIKey: JZCRIRXTEVZEFM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1R expressed in RH7777 membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 374.44, ALogP 3.75, HBA 6, HBD 1, PSA 83.97, QED 0.75
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCNC4)no2)cc1C#N
InChIKey: AHSPGSWUSCHUKP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1R expressed in RH7777 membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 360.42, ALogP 3.71, HBA 6, HBD 1, PSA 83.97, QED 0.76
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCNC4)no2)cc1Cl
InChIKey: NVLKMKAPBOZFEE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1R expressed in RH7777 membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 369.85, ALogP 4.49, HBA 5, HBD 1, PSA 60.18, QED 0.73
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c3OCCNC4)no2)cc1Cl
InChIKey: ZIKCKGOPRBKLAG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1R expressed in RH7777 membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 385.85, ALogP 4.33, HBA 6, HBD 1, PSA 69.41, QED 0.72
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CNCCO4)no2)cc1Cl
InChIKey: KKVGKSMAHVWODP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1R expressed in RH7777 membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 385.85, ALogP 4.33, HBA 6, HBD 1, PSA 69.41, QED 0.72
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CNCCO4)no2)cc1C#N
InChIKey: MDSOLERLUPVGPZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1R expressed in RH7777 membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 376.42, ALogP 3.54, HBA 7, HBD 1, PSA 93.2, QED 0.74
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCNCC4)no2)cc1Cl
InChIKey: XVYKGKDQSOIGSX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1R expressed in RH7777 membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 383.88, ALogP 4.53, HBA 5, HBD 1, PSA 60.18, QED 0.72
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCNCC4)no2)cc1C#N
InChIKey: RTRZFYMJCYAKIH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1R expressed in RH7777 membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 374.44, ALogP 3.75, HBA 6, HBD 1, PSA 83.97, QED 0.75
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)OCCNC4)no2)cc1Cl
InChIKey: YNTQRLRRXGQAKF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1R expressed in RH7777 membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 385.85, ALogP 4.33, HBA 6, HBD 1, PSA 69.41, QED 0.72
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)OCCNC4)no2)cc1C#N
InChIKey: PETADGXKCZJHFP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1R expressed in RH7777 membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 376.42, ALogP 3.54, HBA 7, HBD 1, PSA 93.2, QED 0.74
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCCNC4)no2)cc1Cl
InChIKey: SXPOGYKLHIRPDW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1R expressed in RH7777 membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 383.88, ALogP 4.88, HBA 5, HBD 1, PSA 60.18, QED 0.7
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCCNC4)no2)cc1C#N
InChIKey: XXKZHGJIUKLTML-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1R expressed in RH7777 membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 374.44, ALogP 4.1, HBA 6, HBD 1, PSA 83.97, QED 0.74
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCCNC4)no2)cc1Cl
InChIKey: BMTFWEBWNFTECY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1R expressed in RH7777 membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 383.88, ALogP 4.88, HBA 5, HBD 1, PSA 60.18, QED 0.7
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c3CN(CCC(=O)O)C4)no2)cc1Cl
InChIKey: OHZHEQVHDAJUDZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1R expressed in RH7777 membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 427.89, ALogP 4.63, HBA 6, HBD 1, PSA 88.69, QED 0.59
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c3CN(CCCC(=O)O)C4)no2)cc1Cl
InChIKey: PVNSGOZBJZBKCA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1R expressed in RH7777 membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 441.92, ALogP 5.02, HBA 6, HBD 1, PSA 88.69, QED 0.52
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c3CN(CCCC(=O)O)C4)no2)cc1C#N
InChIKey: WIFSFYGVGXWESR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1R expressed in RH7777 membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 432.48, ALogP 4.24, HBA 7, HBD 1, PSA 112.48, QED 0.56
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCN(CCC(=O)O)CC4)no2)cc1Cl
InChIKey: FJWCJLJWHZKAAD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1R expressed in RH7777 membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 455.94, ALogP 4.72, HBA 6, HBD 1, PSA 88.69, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)[C@@H](C)Nc2nc3c(cnn3-c3ccccc3Cl)c(=O)[nH]2)cc1
InChIKey: NGJKWXIPEUHCJA-GFCCVEGCSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A1 catalytic domain (unknown origin) using [3H]-cGMP/[3H]-cAMP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 438.88, ALogP 3.21, HBA 7, HBD 3, PSA 113.93, QED 0.43
Compound (SMILES): COc1ccc(NC(=O)[C@H](C)Nc2nc3c(cnn3-c3ccccc3Cl)c(=O)[nH]2)cc1
InChIKey: NGJKWXIPEUHCJA-LBPRGKRZSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A1 catalytic domain (unknown origin) using [3H]-cGMP/[3H]-cAMP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 438.88, ALogP 3.21, HBA 7, HBD 3, PSA 113.93, QED 0.43
Compound (SMILES): COc1ccc(NC(=O)CNc2nc3c(cnn3C3CCCC3)c(=O)[nH]2)cc1
InChIKey: BXGYEZMSXWEQLG-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition Assay: Inhibition activities of all the N-substituted pyrazolo [3,4-d] pyrimidine ketone compounds according to the present invention to the phosphodiesterase IX are tested.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 382.42, ALogP 2.29, HBA 7, HBD 3, PSA 113.93, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)[C@@H](C)Nc2nc3c(cnn3C3CCCC3)c(=O)[nH]2)cc1
InChIKey: UBBCZBKJYNXHGT-GFCCVEGCSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of PDE1B2 catalytic domain (unknown origin) using [3H]-cGMP/[3H]-cAMP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 396.45, ALogP 2.68, HBA 7, HBD 3, PSA 113.93, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)[C@H](C)Nc2nc3c(cnn3C3CCCC3)c(=O)[nH]2)cc1
InChIKey: UBBCZBKJYNXHGT-LBPRGKRZSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of PDE1B2 catalytic domain (unknown origin) using [3H]-cGMP/[3H]-cAMP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 396.45, ALogP 2.68, HBA 7, HBD 3, PSA 113.93, QED 0.59
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)-c2ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc2-3)[nH]1)C(C)C
InChIKey: JXWLEZURBXBGKR-CUPIEXAXSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 2a con infected in HuH-Lcu-Neo cells assessed as reduction in viral replication incubated for 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 31.99 nM (pChEMBL 7.5)
Descriptors: MW 736.87, ALogP 6.2, HBA 8, HBD 4, PSA 174.64, QED 0.13
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(=O)c4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4oc3c2)[nH]1)C(C)C
InChIKey: MLMNGONWXBBVRE-ANFUHZJESA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 2a assessed as decrease in viral replication
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 780.88, ALogP 5.81, HBA 10, HBD 4, PSA 204.85, QED 0.13
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccccc1)N(CCCCCn1ccnc1/C=N/O)CC2
InChIKey: TYWLBYVNCQWORN-TURZUDJPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of tabun-inhibited human acetylcholinesterase assessed as dissociation constant
Measurement: Kd = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 448.57, ALogP 4.53, HBA 7, HBD 1, PSA 72.11, QED 0.21
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccccc1)N(CCCCCCn1ccnc1/C=N/O)CC2
InChIKey: BCLNLHPADHWIJF-ZTKZIYFRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of VX-inhibited human acetylcholinesterase assessed as dissociation constant
Measurement: Kd = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 462.59, ALogP 4.92, HBA 7, HBD 1, PSA 72.11, QED 0.19
Compound (SMILES): O=[N+]([O-])c1ccc(SCCc2ccccc2)c2nonc12
InChIKey: PQOOKVXULBWFTC-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibition of GSTM2-2 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 301.33, ALogP 3.47, HBA 6, HBD 0, PSA 82.06, QED 0.41
Compound (SMILES): O=[N+]([O-])c1ccc(SCCCc2ccccc2)c2nonc12
InChIKey: QDBUFXSPJYEOLJ-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibition of GSTM2-2 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 315.35, ALogP 3.86, HBA 6, HBD 0, PSA 82.06, QED 0.3
Compound (SMILES): O=C(O)c1ccccc1Sc1ccc([N+](=O)[O-])c2nonc12
InChIKey: MLIIQNSNDFTFSE-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibition of GSTM2-2 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 317.28, ALogP 2.98, HBA 7, HBD 1, PSA 119.36, QED 0.58
Compound (SMILES): O=C(O)c1cccc(Sc2ccc([N+](=O)[O-])c3nonc23)c1
InChIKey: PHOIPQPIYYJIGS-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibition of GSTM2-2 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 317.28, ALogP 2.98, HBA 7, HBD 1, PSA 119.36, QED 0.58
Compound (SMILES): O=C(O)c1ccc(Sc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: CCBCIUCJBLCKON-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibition of GSTM2-2 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 317.28, ALogP 2.98, HBA 7, HBD 1, PSA 119.36, QED 0.58
Compound (SMILES): CCOC(=O)c1ccc(Sc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: MZIFVOPRDJZUBM-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibition of GSTM2-2 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 345.34, ALogP 3.46, HBA 8, HBD 0, PSA 108.36, QED 0.39
Compound (SMILES): NC(=O)c1ccc(Sc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: WAEXQARWDFRTHA-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibition of GSTM2-2 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 316.3, ALogP 2.38, HBA 7, HBD 1, PSA 125.15, QED 0.58
Compound (SMILES): O=C(NO)c1ccc(Sc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: YKMQHZRYJDXZMO-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibition of GSTM2-2 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 332.3, ALogP 2.4, HBA 8, HBD 2, PSA 131.39, QED 0.42
Compound (SMILES): CN(C)C(=O)c1ccc(Sc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: LSUDCGOMNCZIPR-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibition of GSTM2-2 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 344.35, ALogP 2.98, HBA 7, HBD 0, PSA 102.37, QED 0.53
Compound (SMILES): CONC(=O)c1ccc(Sc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: VNPZZVYHNCQCBR-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibition of GSTM2-2 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 346.32, ALogP 2.57, HBA 8, HBD 1, PSA 120.39, QED 0.55
Compound (SMILES): O=C(NOC1CCCCO1)c1ccc(Sc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: SQTNQISEVXUUSS-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibition of GSTM2-2 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 416.42, ALogP 3.47, HBA 9, HBD 1, PSA 129.62, QED 0.47
Compound (SMILES): O=C(NOCc1ccccc1)c1ccc(Sc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: WYEGTRACGXRRRL-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibition of GSTM2-2 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 422.42, ALogP 4.14, HBA 8, HBD 1, PSA 120.39, QED 0.35
Compound (SMILES): O=C(NCCO)c1ccc(Sc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: OSFMTCRLNPGIAY-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibition of GSTM2-2 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 360.35, ALogP 2, HBA 8, HBD 2, PSA 131.39, QED 0.5
Compound (SMILES): CN(C)CCNC(=O)c1ccc(Sc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: CKGXZOIPFPSMTP-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibition of GSTM2-2 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 387.42, ALogP 2.57, HBA 8, HBD 1, PSA 114.4, QED 0.49
Compound (SMILES): O=C(O)Cc1ccc(Sc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: CYMROBRKOJVEHN-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibition of GSTM2-2 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 331.31, ALogP 2.91, HBA 7, HBD 1, PSA 119.36, QED 0.56
Compound (SMILES): O=C(O)CCc1ccc(Sc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: WBUHQOODYLZMFJ-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibition of GSTM2-2 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 345.34, ALogP 3.3, HBA 7, HBD 1, PSA 119.36, QED 0.53
Compound (SMILES): O=C(CCc1ccc(Sc2ccc([N+](=O)[O-])c3nonc23)cc1)NOCc1ccccc1
InChIKey: VRRUCZGMOFIENP-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibition of GSTM2-2 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 450.48, ALogP 4.46, HBA 8, HBD 1, PSA 120.39, QED 0.29
Compound (SMILES): O=C(O)c1ccc(CSc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: OVQUYQRENLPNIV-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibition of GSTM2-2 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 331.31, ALogP 3.12, HBA 7, HBD 1, PSA 119.36, QED 0.43
Compound (SMILES): CCOC(=O)c1ccc(CSc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: CWAXMJFTWWSOPU-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibition of GSTM2-2 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 359.36, ALogP 3.6, HBA 8, HBD 0, PSA 108.36, QED 0.28
Compound (SMILES): O=C(NOCc1ccccc1)c1ccc(CSc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: YHACPSGETGQJRN-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibition of GSTM2-2 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 436.45, ALogP 4.28, HBA 8, HBD 1, PSA 120.39, QED 0.25
Compound (SMILES): CONC(=O)c1ccc(CCSc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: FAWDULVZIAWLBN-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibition of GSTM2-2 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 374.38, ALogP 2.76, HBA 8, HBD 1, PSA 120.39, QED 0.38
Compound (SMILES): COC(=O)CCSc1ccc([N+](=O)[O-])c2nonc12
InChIKey: LXXBMXMHSHQAJL-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibition of GSTM2-2 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 283.27, ALogP 1.79, HBA 8, HBD 0, PSA 108.36, QED 0.35
Compound (SMILES): CC(=O)NCCSc1ccc([N+](=O)[O-])c2nonc12
InChIKey: IYPIJXCKHIHDMJ-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibition of GSTM2-2 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 282.28, ALogP 1.36, HBA 7, HBD 1, PSA 111.16, QED 0.38
Compound (SMILES): O=C(CCSc1ccc([N+](=O)[O-])c2nonc12)NCCO
InChIKey: VXFVBFNBUAVFFG-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibition of GSTM2-2 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 312.31, ALogP 0.72, HBA 8, HBD 2, PSA 131.39, QED 0.43
Compound (SMILES): O=C1CCN(CCSc2ccc([N+](=O)[O-])c3nonc23)CC1
InChIKey: WOUWWOVYUHXLPN-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibition of GSTM2-2 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 322.35, ALogP 1.89, HBA 8, HBD 0, PSA 102.37, QED 0.47
Compound (SMILES): O=C1CCN(C(=O)CCSc2ccc([N+](=O)[O-])c3nonc23)CC1
InChIKey: XJYDVCAQRNULPM-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibition of GSTM2-2 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 350.36, ALogP 1.8, HBA 8, HBD 0, PSA 119.44, QED 0.45