lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(CO)cc2oc3ccc(O)c(C(=O)O)c3c(=O)c12
InChIKey: WKVDGQDBUCFWBJ-UHFFFAOYSA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant Rv3273 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 316.26, ALogP 1.85, HBA 6, HBD 3, PSA 117.2, QED 0.63
Compound (SMILES): O=C(c1ccccc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: IPZIECHJCHUYLR-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Displacement of fluorescence probe compound from human SFRP1 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 552.6, ALogP 4.12, HBA 5, HBD 1, PSA 100.62, QED 0.5
Compound (SMILES): O=C(c1ccccc1Cl)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: ZMBNIOOXNAOASY-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Displacement of fluorescence probe compound from human SFRP1 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 587.04, ALogP 4.77, HBA 5, HBD 1, PSA 100.62, QED 0.45
Compound (SMILES): O=C(c1cccc(Cl)c1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: NXZLEGQRQRCEMR-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Displacement of fluorescence probe compound from human SFRP1 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 587.04, ALogP 4.77, HBA 5, HBD 1, PSA 100.62, QED 0.45
Compound (SMILES): Oc1cc(/C=C/c2ccccc2)nc2ccccc12
InChIKey: YGNABULUPJVORE-ZHACJKMWSA-N
Target: Shiga toxin subunit A (SINGLE PROTEIN), Shigella dysenteriae
UniProt: Q9FBI2
Assay: Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-based thermal shift assay
Measurement: Ki = 41990 nM (pChEMBL 4.380000114440918)
Descriptors: MW 247.3, ALogP 4.11, HBA 2, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): COc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(CC(=O)O)c2C)cc1
InChIKey: GKKGNVILYJJBKM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1-dependent PGE2 production in LPS-stimulated mouse J774 cells by RIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.47, ALogP 3.49, HBA 5, HBD 1, PSA 85.6, QED 0.69
Compound (SMILES): COC(=O)/C=C/C(=O)O
InChIKey: NKHAVTQWNUWKEO-NSCUHMNNSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109a receptor expressed in human HEK293T cells by liquid scintillation counting
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 130.1, ALogP -0.2, HBA 3, HBD 1, PSA 63.6, QED 0.41
Compound (SMILES): O=C1[C@@H](Cc2ccc(F)c(F)c2)CC[C@H](c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
InChIKey: SJAHNQMIWHQHEX-UZUQRXQVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 446.32, ALogP 7, HBA 1, HBD 0, PSA 20.31, QED 0.42
Compound (SMILES): O=C1[C@H](Cc2ccc(F)c(F)c2)CC[C@H](c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
InChIKey: SJAHNQMIWHQHEX-GAJHUEQPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki > 1778 nM (pChEMBL 5.75)
Descriptors: MW 446.32, ALogP 7, HBA 1, HBD 0, PSA 20.31, QED 0.42
Compound (SMILES): Fc1ccc(C[C@H]2CC[C@H](c3ccc(Cl)cc3)N(c3ccc(Cl)cc3)C2)cc1F
InChIKey: DZOXGRZPPMWLSR-MZNJEOGPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki > 1765 nM (pChEMBL 5.752999782562256)
Descriptors: MW 432.34, ALogP 7.47, HBA 1, HBD 0, PSA 3.24, QED 0.41
Compound (SMILES): C/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1ccccc1
InChIKey: VYNRFQQHZVARSA-QZSBGCPTSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human full length PPARalpha expressed in human HepG2 cells co-transfected with PPRE3-TK-luc assessed as induction of beta-galactosidase activity by firefly luciferase assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 382.46, ALogP 4.49, HBA 5, HBD 1, PSA 80.48, QED 0.33
Compound (SMILES): O=C(NCCc1cccs1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1ccccc1Cl
InChIKey: PPCRCDGKHOSSFZ-UKKPGEIXSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 422.93, ALogP 2.15, HBA 5, HBD 3, PSA 89.87, QED 0.64
Compound (SMILES): O=C(NCCc1cccs1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1
InChIKey: LIKQSFURRNSUMR-UKKPGEIXSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 422.93, ALogP 2.15, HBA 5, HBD 3, PSA 89.87, QED 0.64
Compound (SMILES): O=C(NCCc1cccs1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1ccc(Cl)cc1
InChIKey: VNSPSLSHFDZIPO-UKKPGEIXSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 422.93, ALogP 2.15, HBA 5, HBD 3, PSA 89.87, QED 0.64
Compound (SMILES): Cc1cccc(C2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N(C)CCc2cccs2)c1
InChIKey: MNYVUMZYVJSDSO-FXJNCMGBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 416.54, ALogP 2.14, HBA 5, HBD 2, PSA 81.08, QED 0.72
Compound (SMILES): COc1cccc(C2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N(C)CCc2cccs2)c1
InChIKey: NXUUUZSLVWPRDS-FXJNCMGBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 432.54, ALogP 1.84, HBA 6, HBD 2, PSA 90.31, QED 0.66
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC1CCCC1
InChIKey: BIUHJRCKXQFHTJ-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human recombinant NAAA expressed in human HEK293 cells assessed as conversion of [1,2-14C]palmitoylethanolamine to [1,2-14C]ethanolamine by liquid scintillation counting
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 324.55, ALogP 6.95, HBA 2, HBD 0, PSA 26.3, QED 0.24
Compound (SMILES): Cc1c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)C4(C)CCCCN4)CC3)c2)n[nH]c(=O)c1C
InChIKey: LOOYIMRWSDOAKC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 469.56, ALogP 1.93, HBA 5, HBD 2, PSA 98.4, QED 0.71
Compound (SMILES): Cc1c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)[C@@]4(C)CCN4)CC3)c2)n[nH]c(=O)c1C
InChIKey: DSDZABPPHWDVRD-HSZRJFAPSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 441.51, ALogP 1.15, HBA 5, HBD 2, PSA 98.4, QED 0.74
Compound (SMILES): CCC1(C(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c(C)c4C)ccc3F)CC2)CCCN1
InChIKey: PJEXBKAIGHDYCE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 469.56, ALogP 1.93, HBA 5, HBD 2, PSA 98.4, QED 0.7
Compound (SMILES): C=CCC1(C(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c(C)c4C)ccc3F)CC2)CCCN1
InChIKey: BPNZSNBHBMBOPX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 481.57, ALogP 2.1, HBA 5, HBD 2, PSA 98.4, QED 0.62
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)O)c1
InChIKey: HPMMJZLXNSUBFH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 514.58, ALogP 5.27, HBA 5, HBD 2, PSA 96.36, QED 0.33
Compound (SMILES): O=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1ccco1
InChIKey: HLCSBAACBHCEIF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 411.43, ALogP 5.49, HBA 4, HBD 1, PSA 63.33, QED 0.46
Compound (SMILES): O=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1ccoc1
InChIKey: OYXBRNVHGDPPQX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 411.43, ALogP 5.49, HBA 4, HBD 1, PSA 63.33, QED 0.46
Compound (SMILES): O=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1cn[nH]c1
InChIKey: WLUWPBGDKJQRDB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 411.43, ALogP 4.62, HBA 4, HBD 2, PSA 78.87, QED 0.49
Compound (SMILES): O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCNCC1
InChIKey: HVKGBUOWSSCKRD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by topcount microplate scintillation counter
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 423.28, ALogP 2.71, HBA 4, HBD 2, PSA 69.61, QED 0.68
Compound (SMILES): CN1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1
InChIKey: FASDRXVRUNRPPG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by topcount microplate scintillation counter
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 437.3, ALogP 3.05, HBA 4, HBD 1, PSA 60.82, QED 0.69
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1
InChIKey: YUKYGENZGHHHBR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by topcount microplate scintillation counter
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 465.31, ALogP 2.97, HBA 4, HBD 1, PSA 77.89, QED 0.65
Compound (SMILES): O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCCCC1
InChIKey: JXYSPBRONNKZJB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by topcount microplate scintillation counter
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 422.29, ALogP 4.29, HBA 3, HBD 1, PSA 57.58, QED 0.68
Compound (SMILES): Cc1ccc(Cc2nc(-c3ccccc3)c(CC(=O)O)s2)cc1
InChIKey: JHPLYPKOTZBRIL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 323.42, ALogP 4.34, HBA 3, HBD 1, PSA 50.19, QED 0.76
Compound (SMILES): COc1ccc(Cc2nc(-c3ccccc3)c(CC(=O)O)s2)cc1OC
InChIKey: DEZSAVMEIHHGQZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 369.44, ALogP 4.05, HBA 5, HBD 1, PSA 68.65, QED 0.68
Compound (SMILES): O=C(O)Cc1sc(Cc2ccccc2)nc1-c1ccc(F)cc1
InChIKey: COPLCTBTJHNETJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 327.38, ALogP 4.17, HBA 3, HBD 1, PSA 50.19, QED 0.77
Compound (SMILES): O=C(O)Cc1sc(Cc2ccccc2Br)nc1-c1ccc(F)cc1
InChIKey: UKHILQXQALHBSK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.28, ALogP 4.93, HBA 3, HBD 1, PSA 50.19, QED 0.65
Compound (SMILES): O=C(O)Cc1sc(Cc2ccccc2-c2ccccc2)nc1-c1ccc(F)cc1
InChIKey: IFYLZPJOAZNCMO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 403.48, ALogP 5.83, HBA 3, HBD 1, PSA 50.19, QED 0.44
Compound (SMILES): CCc1cccc([C@H]2CN3CCc4cc(OC)c(OC)cc4[C@@H]3CC2N)c1
InChIKey: ZJBDICRKAFUJEV-TYVLQRECSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 366.51, ALogP 3.68, HBA 4, HBD 1, PSA 47.72, QED 0.9
Compound (SMILES): C=C=CCCCOc1cc2c(Nc3cccc(Cl)c3)ncnc2cc1O
InChIKey: XWNHQWMHDORVBC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR by ELISA
Measurement: IC50 = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 367.84, ALogP 5.23, HBA 5, HBD 2, PSA 67.27, QED 0.44
Compound (SMILES): C#CCCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC
InChIKey: NUKACQQCRSOUHL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR by ELISA
Measurement: IC50 = 2.53 nM (pChEMBL 8.600000381469727)
Descriptors: MW 385.83, ALogP 4.97, HBA 5, HBD 1, PSA 56.27, QED 0.46
Compound (SMILES): C=C=CCCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O
InChIKey: VNDGOWZVXDRCAT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR by ELISA
Measurement: IC50 = 3.16 nM (pChEMBL 8.5)
Descriptors: MW 385.83, ALogP 5.37, HBA 5, HBD 2, PSA 67.27, QED 0.42
Compound (SMILES): C#CCCCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC
InChIKey: OEVCNTKKXWSHFC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR by ELISA
Measurement: IC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 399.85, ALogP 5.36, HBA 5, HBD 1, PSA 56.27, QED 0.41
Compound (SMILES): C=C=CCCCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O
InChIKey: QKSLQDKGPPYGOY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR by ELISA
Measurement: IC50 = 65.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 399.85, ALogP 5.76, HBA 5, HBD 2, PSA 67.27, QED 0.37
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(NC(=O)CCC3CCCNC3)c2)cc1OC
InChIKey: SJBMXOXUSWRUJG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of PKN2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 425.53, ALogP 3.35, HBA 5, HBD 3, PSA 88.69, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)Cc2cccc(NC(=O)CCC3CCCNC3)c2)cc1OC
InChIKey: IWHUGDMSMDVZOY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 by homogenous luciferase assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 425.53, ALogP 3.6, HBA 5, HBD 3, PSA 88.69, QED 0.57
Compound (SMILES): COc1cccc(C(=O)NCc2cccc(C(=O)Nc3ccc(CN(C)C)cc3)c2)c1
InChIKey: QYGZIWRUFABGJQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 by IMAP assay
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 417.51, ALogP 3.94, HBA 4, HBD 2, PSA 70.67, QED 0.58
Compound (SMILES): Oc1ccc2c(c1)C1CCN(CCc3ccccc3)CC1O2
InChIKey: MYMCFTDVKHXXAW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 295.38, ALogP 3.19, HBA 3, HBD 1, PSA 32.7, QED 0.94
Compound (SMILES): Oc1ccc2c(c1)C1CCN(CC3CC3)CC1O2
InChIKey: YFMAKEYSGUDBMC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in CHO cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 245.32, ALogP 2.35, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(N(CCCl)CCCl)cc2)cc1
InChIKey: YUHSPIYJWBBMHU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR expressed in Sf9-baculovirus system by ELISA
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 351.28, ALogP 4.53, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): COc1ccc(NC(=O)c2ccc(N(CCCl)CCCl)cc2)cc1
InChIKey: ZTIZNUWTTGLAGF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR expressed in Sf9-baculovirus system by ELISA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 367.28, ALogP 4.23, HBA 3, HBD 1, PSA 41.57, QED 0.71
Compound (SMILES): CC(C)c1ccc(NC(=O)c2ccc(N(CCCl)CCCl)cc2)cc1
InChIKey: QRMCZLGDRXISCZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR expressed in Sf9-baculovirus system by ELISA
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 379.33, ALogP 5.35, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc(N(CCCl)CCCl)cc1
InChIKey: DBHPUQBVYOYNRL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR expressed in Sf9-baculovirus system by ELISA
Measurement: IC50 = 11570 nM (pChEMBL 4.940000057220459)
Descriptors: MW 355.24, ALogP 4.36, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): Fc1ccc(C[C@@H]2CC[C@H](c3ccc(Cl)cc3)N(c3ccc(Cl)cc3)C2)cc1F
InChIKey: DZOXGRZPPMWLSR-BXKMTCNYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki > 1846 nM (pChEMBL 5.734000205993652)
Descriptors: MW 432.34, ALogP 7.47, HBA 1, HBD 0, PSA 3.24, QED 0.41
Compound (SMILES): O=C1[C@@H](Cc2ccc(F)c(F)c2)CC[C@H](c2ccc(Cl)cc2Cl)N1c1ccc(Cl)cc1
InChIKey: JUMFPWRWLUZHBS-IQMFZBJNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki > 1678 nM (pChEMBL 5.775000095367432)
Descriptors: MW 480.77, ALogP 7.65, HBA 1, HBD 0, PSA 20.31, QED 0.38
Compound (SMILES): Fc1ccc(C[C@H]2CC[C@H](c3ccc(Cl)cc3Cl)N(c3ccc(Cl)cc3)C2)cc1F
InChIKey: QSJYEDBNXXEBDB-VOIUYBSRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki > 1846 nM (pChEMBL 5.734000205993652)
Descriptors: MW 466.79, ALogP 8.13, HBA 1, HBD 0, PSA 3.24, QED 0.38
Compound (SMILES): Fc1ccc(C[C@H]2CC[C@H](c3ccc(Cl)cc3)N(c3ccc(Cl)cc3Cl)C2)cc1F
InChIKey: WGKCYRNWFRCSGK-WAIKUNEKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki > 1846 nM (pChEMBL 5.734000205993652)
Descriptors: MW 466.79, ALogP 8.13, HBA 1, HBD 0, PSA 3.24, QED 0.38
Compound (SMILES): NC[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1
InChIKey: BDEPEXOFFGBLLA-SGTLLEGYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki > 1846 nM (pChEMBL 5.734000205993652)
Descriptors: MW 369.72, ALogP 5.56, HBA 2, HBD 1, PSA 29.26, QED 0.77
Compound (SMILES): C/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1ccc(F)cc1
InChIKey: ZTKJKYNPWCDJDE-QLQAMPCKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human full length PPARalpha expressed in human HepG2 cells co-transfected with PPRE3-TK-luc assessed as induction of beta-galactosidase activity by firefly luciferase assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 400.45, ALogP 4.63, HBA 5, HBD 1, PSA 80.48, QED 0.32
Compound (SMILES): C/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1ccc(C)cc1
InChIKey: XCEPFGMRAXSHEE-TXAGBZNJSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human full length PPARalpha expressed in human HepG2 cells co-transfected with PPRE3-TK-luc assessed as induction of beta-galactosidase activity by firefly luciferase assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 396.49, ALogP 4.8, HBA 5, HBD 1, PSA 80.48, QED 0.32
Compound (SMILES): COc1ccc(/C(C)=N/OCCCCO/N=C(/CCC(=O)O)c2ccccc2)cc1
InChIKey: CUXMKERULDFQJG-PFSMGOMWSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human full length PPARalpha expressed in human HepG2 cells co-transfected with PPRE3-TK-luc assessed as induction of beta-galactosidase activity by firefly luciferase assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 412.49, ALogP 4.5, HBA 6, HBD 1, PSA 89.71, QED 0.3
Compound (SMILES): C/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIKey: YTDLZTWWPSSCJG-IQPCNTPVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human full length PPARalpha expressed in human HepG2 cells co-transfected with PPRE3-TK-luc assessed as induction of beta-galactosidase activity by firefly luciferase assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 450.46, ALogP 5.51, HBA 5, HBD 1, PSA 80.48, QED 0.26
Compound (SMILES): CN(C)c1cccc(C2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)NCCc2cccs2)c1
InChIKey: LYVWDELEASGECE-FXJNCMGBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 431.56, ALogP 1.56, HBA 6, HBD 3, PSA 93.11, QED 0.59
Compound (SMILES): O=C(NCc1ccccc1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1
InChIKey: UPSOWFNLCOSXGA-OMKBGSMGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 402.88, ALogP 2.04, HBA 4, HBD 3, PSA 89.87, QED 0.69
Compound (SMILES): O=C(NCc1cc2ccccc2o1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1ccccc1
InChIKey: LRRAUDSVXJEODP-VTVVEXCCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 408.45, ALogP 2.13, HBA 5, HBD 3, PSA 103.01, QED 0.58
Compound (SMILES): CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)C=CC(C)(C)O4)ccc1O
InChIKey: NEIURIYDQMKXIG-QHCPKHFHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate after 30 mins
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 390.48, ALogP 5.79, HBA 4, HBD 1, PSA 55.76, QED 0.67
Compound (SMILES): CC1(C)C=Cc2c(ccc(-c3coc4cc(O)ccc4c3=O)c2O)O1
InChIKey: COLMVFWKLOZOOP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-nitrophenyl phosphate as substrate
Measurement: IC50 = 66300 nM (pChEMBL 4.179999828338623)
Descriptors: MW 336.34, ALogP 4.06, HBA 5, HBD 2, PSA 79.9, QED 0.7
Compound (SMILES): NC(=O)c1ccc(-c2cc(-c3ccsc3)cnc2N)cc1
InChIKey: ATYDGQKREQXCLO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 295.37, ALogP 3.16, HBA 4, HBD 2, PSA 82, QED 0.78
Compound (SMILES): Cc1c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)C4(Cc5ccccc5)CCCN4)CC3)c2)n[nH]c(=O)c1C
InChIKey: OZYGNUDTAZNWSK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 531.63, ALogP 2.77, HBA 5, HBD 2, PSA 98.4, QED 0.51
Compound (SMILES): Cc1c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)C4(Cc5ccc(F)cc5)CCCN4)CC3)c2)n[nH]c(=O)c1C
InChIKey: HLSPKSKIHXWFRR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 549.62, ALogP 2.91, HBA 5, HBD 2, PSA 98.4, QED 0.49
Compound (SMILES): Cc1c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)[C@@]4(Cc5ccc(F)cc5)CCCN4)CC3)c2)n[nH]c(=O)c1C
InChIKey: HLSPKSKIHXWFRR-PMERELPUSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 549.62, ALogP 2.91, HBA 5, HBD 2, PSA 98.4, QED 0.49
Compound (SMILES): Cn1cc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)O)cn1
InChIKey: NJCZQFVSPLNRQV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 425.46, ALogP 4.63, HBA 5, HBD 1, PSA 68.01, QED 0.49
Compound (SMILES): O=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1ccn[nH]1
InChIKey: POXUUHTUGLWMIK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 411.43, ALogP 4.62, HBA 4, HBD 2, PSA 78.87, QED 0.49
Compound (SMILES): O=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1cccnc1
InChIKey: SDBCLPYRXJSZPH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 422.46, ALogP 5.29, HBA 4, HBD 1, PSA 63.08, QED 0.46
Compound (SMILES): O=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1ccncc1
InChIKey: BHRLXPIPFRKKDA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 422.46, ALogP 5.29, HBA 4, HBD 1, PSA 63.08, QED 0.46
Compound (SMILES): CCCCN1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1
InChIKey: WXPYTMJOYLOZQS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by topcount microplate scintillation counter
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 479.38, ALogP 4.22, HBA 4, HBD 1, PSA 60.82, QED 0.58
Compound (SMILES): CN(C)CCN1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1
InChIKey: JNRNEEZKJZFVLI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by topcount microplate scintillation counter
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 494.4, ALogP 2.98, HBA 5, HBD 1, PSA 64.06, QED 0.57
Compound (SMILES): CN(C)C(=O)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1
InChIKey: IYZGMTPUQWNOER-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by topcount microplate scintillation counter
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 494.35, ALogP 3.1, HBA 4, HBD 1, PSA 81.13, QED 0.61
Compound (SMILES): CNC(C)(C)C(=O)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1
InChIKey: LVAOEBJMYZUGDP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 522.41, ALogP 2.95, HBA 5, HBD 2, PSA 89.92, QED 0.54
Compound (SMILES): O=C(O)Cc1sc(Cc2ccccc2-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: XSEQEOCIQGGXMC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 419.93, ALogP 6.35, HBA 3, HBD 1, PSA 50.19, QED 0.4
Compound (SMILES): N#Cc1ccc(-c2ccccc2Cc2nc(-c3ccc(F)cc3)c(CC(=O)O)s2)cc1
InChIKey: WCTIFYXNSJWYEP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 428.49, ALogP 5.71, HBA 4, HBD 1, PSA 73.98, QED 0.43
Compound (SMILES): N#Cc1cccc(-c2ccccc2Cc2nc(-c3ccc(F)cc3)c(CC(=O)O)s2)c1
InChIKey: SYRMYDRBDXUBHO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.49, ALogP 5.71, HBA 4, HBD 1, PSA 73.98, QED 0.43
Compound (SMILES): COc1ccc(-c2ccccc2Cc2nc(-c3ccc(F)cc3)c(CC(=O)O)s2)cc1
InChIKey: INCUMSMAXDFYHJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 433.5, ALogP 5.84, HBA 4, HBD 1, PSA 59.42, QED 0.4
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1CC(N)[C@@H](c3cccc(C4CC4)c3)CN1CC2
InChIKey: QCDDLSJFZWEZAZ-QFMSAKRMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 378.52, ALogP 4, HBA 4, HBD 1, PSA 47.72, QED 0.87
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1CC(N)[C@@H](c3cccc(C(C)C)c3)CN1CC2
InChIKey: DFRKXRAANPFWQN-QFMSAKRMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 380.53, ALogP 4.24, HBA 4, HBD 1, PSA 47.72, QED 0.86
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1CC(N)[C@@H](c3cccc(CF)c3)CN1CC2
InChIKey: OQMKJZHTWPQABR-ITIDOPETSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 370.47, ALogP 3.59, HBA 4, HBD 1, PSA 47.72, QED 0.89
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1CC(N)[C@@H](c3cc(C)ccc3C)CN1CC2
InChIKey: ABNNSLREZPBYPJ-TYVLQRECSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 366.51, ALogP 3.73, HBA 4, HBD 1, PSA 47.72, QED 0.9
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1C[C@H](N)[C@@H](c3cc(C)ccn3)CN1CC2
InChIKey: XAYJELCFFHREMD-LNLFQRSKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 353.47, ALogP 2.82, HBA 5, HBD 1, PSA 60.61, QED 0.92
Compound (SMILES): C#CCCCCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC
InChIKey: FNGTVKLEDZVBQG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR by ELISA
Measurement: IC50 = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 413.88, ALogP 5.75, HBA 5, HBD 1, PSA 56.27, QED 0.36
Compound (SMILES): C=C=CCCCCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O
InChIKey: KLWRCYQROACQNJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR by ELISA
Measurement: IC50 = 4.45 nM (pChEMBL 8.350000381469727)
Descriptors: MW 413.88, ALogP 6.15, HBA 5, HBD 2, PSA 67.27, QED 0.32
Compound (SMILES): C#Cc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC
InChIKey: FKBQBHXFDOTDGE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 327.75, ALogP 4.16, HBA 4, HBD 1, PSA 47.04, QED 0.73
Compound (SMILES): C=CCCCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC
InChIKey: PJCLYYMFEIOAPR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR by ELISA
Measurement: IC50 = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 401.87, ALogP 5.91, HBA 5, HBD 1, PSA 56.27, QED 0.36
Compound (SMILES): CCCCCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC
InChIKey: DFYLUEWHTLNPPA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR by ELISA
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 403.89, ALogP 6.13, HBA 5, HBD 1, PSA 56.27, QED 0.44
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(CN(C)C)cc3)c2)cc1
InChIKey: BFIRBXUGLIZKLJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 by IMAP assay
Measurement: IC50 > 6500 nM (pChEMBL 5.186999797821045)
Descriptors: MW 417.51, ALogP 3.94, HBA 4, HBD 2, PSA 70.67, QED 0.58
Compound (SMILES): CN(C)Cc1ccc(NC(=O)c2cccc(CNC(=O)c3ccc(O)c(O)c3)c2)cc1
InChIKey: AMXQCSXJYHAQMD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 by IMAP assay
Measurement: IC50 > 6400 nM (pChEMBL 5.193999767303467)
Descriptors: MW 419.48, ALogP 3.34, HBA 5, HBD 4, PSA 101.9, QED 0.44
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(CN(C)C)cc3)c2)cc1C
InChIKey: ZHYPMHNQQRIWRP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 by IMAP assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 431.54, ALogP 4.25, HBA 4, HBD 2, PSA 70.67, QED 0.56
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(CN(C)C)cc3)c2)cc1Cl
InChIKey: VYLVEERKOLDJOU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 by IMAP assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 451.95, ALogP 4.59, HBA 4, HBD 2, PSA 70.67, QED 0.53
Compound (SMILES): O=C(Nc1ccccc1Cl)c1ccc(N(CCCl)CCCl)cc1
InChIKey: IEYXXRSUGCKRPU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR expressed in Sf9-baculovirus system by ELISA
Measurement: IC50 = 9460 nM (pChEMBL 5.019999980926514)
Descriptors: MW 371.7, ALogP 4.88, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): O=C(Nc1ccccc1Br)c1ccc(N(CCCl)CCCl)cc1
InChIKey: CQQNFOOXUBFINM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR expressed in Sf9-baculovirus system by ELISA
Measurement: IC50 = 7820 nM (pChEMBL 5.110000133514404)
Descriptors: MW 416.15, ALogP 4.99, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(N(CCCl)CCCl)cc1
InChIKey: NZRMGYDVIOWIFT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR expressed in Sf9-baculovirus system by ELISA
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 355.24, ALogP 4.36, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc(N(CCCl)CCCl)cc1
InChIKey: RUZLWGNXOCCORA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR expressed in Sf9-baculovirus system by ELISA
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 371.7, ALogP 4.88, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1ccc(N(CCCl)CCCl)cc1
InChIKey: BLKHBMPRDHTKGF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR expressed in Sf9-baculovirus system by ELISA
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 416.15, ALogP 4.99, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc(N(CCCl)CCCl)cc1
InChIKey: PWZYWYPWXWMXFF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR expressed in Sf9-baculovirus system by ELISA
Measurement: IC50 = 19260 nM (pChEMBL 4.710000038146973)
Descriptors: MW 382.25, ALogP 4.13, HBA 4, HBD 1, PSA 75.48, QED 0.42
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1
InChIKey: QDLHWWNUZMPENW-OSPHWJPCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 1846 nM (pChEMBL 5.730000019073486)
Descriptors: MW 508.28, ALogP 7.57, HBA 2, HBD 1, PSA 32.34, QED 0.39
Compound (SMILES): CC(C)CNS(=O)(=O)[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1
InChIKey: QLBXZSFNHXEXCN-NQIIRXRSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 1578 nM (pChEMBL 5.800000190734863)
Descriptors: MW 475.87, ALogP 5.93, HBA 3, HBD 1, PSA 49.41, QED 0.56
Compound (SMILES): CCCS(=O)(=O)NC[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1
InChIKey: NUQRCEBDDFASAD-BTYIYWSLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 475.87, ALogP 5.93, HBA 3, HBD 1, PSA 49.41, QED 0.54
Compound (SMILES): O=S(=O)(NC[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1)C1CC1
InChIKey: IPPURWIAVHOVPQ-QKKBWIMNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki > 1847 nM (pChEMBL 5.734000205993652)
Descriptors: MW 473.85, ALogP 5.69, HBA 3, HBD 1, PSA 49.41, QED 0.59
Compound (SMILES): C/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1
InChIKey: KUHWEXZKYYSHFA-PFSMGOMWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human full length PPARgamma expressed in human HepG2 cells co-transfected with PPRE3-TK-luc assessed as induction of beta-galactosidase activity by firefly luciferase assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 460.55, ALogP 3.9, HBA 7, HBD 1, PSA 114.62, QED 0.28
Compound (SMILES): CCCCc1cccc(/C(C)=N/OCCCCO/N=C(/CCC(=O)O)c2ccccc2)c1
InChIKey: SARCXQPFDLCCLT-LMVJEOCVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human full length PPARgamma expressed in human HepG2 cells co-transfected with PPRE3-TK-luc assessed as induction of beta-galactosidase activity by firefly luciferase assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 438.57, ALogP 5.84, HBA 5, HBD 1, PSA 80.48, QED 0.22
Compound (SMILES): C/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1cccc(-c2ccccc2)c1
InChIKey: JEYYIEGZMBGNNH-DNLCAZFRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human full length PPARgamma expressed in human HepG2 cells co-transfected with PPRE3-TK-luc assessed as induction of beta-galactosidase activity by firefly luciferase assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 458.56, ALogP 6.16, HBA 5, HBD 1, PSA 80.48, QED 0.19
Compound (SMILES): C/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1ccc2ccccc2c1
InChIKey: KFCRZRAUCOEGLD-FZEFFVDLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human full length PPARgamma expressed in human HepG2 cells co-transfected with PPRE3-TK-luc assessed as induction of beta-galactosidase activity by firefly luciferase assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 432.52, ALogP 5.65, HBA 5, HBD 1, PSA 80.48, QED 0.23
Compound (SMILES): O=C(NCCc1cc(Cc2ccccc2)cs1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1ccccc1
InChIKey: YYPITAAWUASTAE-OPWSDZRHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 478.61, ALogP 3.08, HBA 5, HBD 3, PSA 89.87, QED 0.44
Compound (SMILES): O=C(NCc1cc(Cc2ccccc2)cs1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1ccc(F)cc1
InChIKey: OZJLYYLVVVZYFG-HEYJASKDSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 482.58, ALogP 3.18, HBA 5, HBD 3, PSA 89.87, QED 0.46
Compound (SMILES): O=C(NCc1ccc(Cc2ccccc2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1
InChIKey: OELMDIRJWGQCSO-KPRFIHOGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 493, ALogP 3.63, HBA 4, HBD 3, PSA 89.87, QED 0.45
Compound (SMILES): O=C(NCCc1nc(Cc2ccccc2)cs1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1ccccc1
InChIKey: SHZDQGUSESIWNW-MXNGKVSJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 479.6, ALogP 2.48, HBA 6, HBD 3, PSA 102.76, QED 0.44
Compound (SMILES): NC(=O)c1ccc(-c2cc(-c3ccccc3)cnc2N)cc1
InChIKey: OYZTXQHRCNTBHC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 289.34, ALogP 3.1, HBA 3, HBD 2, PSA 82, QED 0.78
Compound (SMILES): NC(=O)c1ccc(-c2cc(-c3cccc(F)c3)cnc2N)cc1
InChIKey: PUWGOKRCAJKYBG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 307.33, ALogP 3.24, HBA 3, HBD 2, PSA 82, QED 0.78
Compound (SMILES): CC(=O)Nc1cccc(-c2cnc(N)c(-c3ccc(C(N)=O)cc3)c2)c1
InChIKey: IZRPCTBOGOWYIC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 346.39, ALogP 3.06, HBA 4, HBD 3, PSA 111.1, QED 0.67
Compound (SMILES): CN(C)CCCOc1ccc(-c2cnc(N)c(-c3ccc(C(N)=O)cc3)c2)cn1
InChIKey: LIZWYSWXIBBANW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 391.48, ALogP 2.82, HBA 6, HBD 2, PSA 107.36, QED 0.57
Compound (SMILES): COc1cc(-c2cnc(N)c(-c3ccc(O)cc3)c2)cc(OC)c1OC
InChIKey: BZRTYUHZFBKUNX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 352.39, ALogP 3.73, HBA 6, HBD 2, PSA 86.83, QED 0.73
Compound (SMILES): Cc1c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)[C@]4(Cc5ccc(F)cc5)CCCN4)CC3)c2)n[nH]c(=O)c1C
InChIKey: HLSPKSKIHXWFRR-SSEXGKCCSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 549.62, ALogP 2.91, HBA 5, HBD 2, PSA 98.4, QED 0.49
Compound (SMILES): O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCC2(CCCN2)CC1
InChIKey: HATHVQLHSBBXIA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by topcount microplate scintillation counter
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 477.37, ALogP 4.02, HBA 4, HBD 2, PSA 69.61, QED 0.6
Compound (SMILES): O=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1ccnc(F)c1
InChIKey: KUCCLNUULUDKNX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 440.45, ALogP 5.43, HBA 4, HBD 1, PSA 63.08, QED 0.41