lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNc1ncc(-c2ccsc2)cc1-c1ccc(C(N)=O)cc1
InChIKey: MMKVJZYWIRCOJO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 309.39, ALogP 3.62, HBA 4, HBD 2, PSA 68.01, QED 0.77
Compound (SMILES): O=C(O)Cc1sc(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: JIEKMACRVQTPRC-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 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 329.81, ALogP 4.76, HBA 3, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): O=C(O)Cc1sc(Cc2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: UGXDTHXXFNUTAJ-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 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 343.84, ALogP 4.68, HBA 3, HBD 1, PSA 50.19, QED 0.73
Compound (SMILES): CCC(c1ccccc1)c1nc(-c2ccc(Cl)cc2)c(CC(=O)O)s1
InChIKey: HDVJQXALBFFODC-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 371.89, ALogP 5.63, HBA 3, HBD 1, PSA 50.19, QED 0.61
Compound (SMILES): O=C(O)Cc1sc(C2(c3ccccc3)CCNCC2)nc1-c1ccc(Cl)cc1
InChIKey: SVOLDBJYHRIHMU-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 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 412.94, ALogP 4.76, HBA 4, HBD 2, PSA 62.22, QED 0.63
Compound (SMILES): CC(=O)N1CCC(c2ccccc2)(c2nc(-c3ccc(Cl)cc3)c(CC(=O)O)s2)CC1
InChIKey: KCGZQDCIVWKSRJ-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 454.98, ALogP 5.02, HBA 4, HBD 1, PSA 70.5, QED 0.59
Compound (SMILES): CNc1cc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)O)ccn1
InChIKey: PJGJFJWOBRCMMD-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 451.5, ALogP 5.33, HBA 5, HBD 2, PSA 75.11, QED 0.4
Compound (SMILES): CN(C)c1cc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)O)ccn1
InChIKey: HXGOZZCNWIRGDR-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 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 465.53, ALogP 5.36, HBA 5, HBD 1, PSA 66.32, QED 0.4
Compound (SMILES): O=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1ccnc(N2CCC2)c1
InChIKey: QESHNZBJCSJXHC-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 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 477.54, ALogP 5.5, HBA 5, HBD 1, PSA 66.32, QED 0.38
Compound (SMILES): O=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1ccnc(N2CCCC2)c1
InChIKey: MWKAFMGLLZSPHJ-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 491.56, ALogP 5.89, HBA 5, HBD 1, PSA 66.32, QED 0.35
Compound (SMILES): O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCN(c2ncc3ccccc3n2)CC1
InChIKey: BGCVPVYSYBYSLA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 551.41, ALogP 4.57, HBA 6, HBD 1, PSA 86.6, QED 0.35
Compound (SMILES): NC1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1
InChIKey: HRUCWUHJVHMCSF-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 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 437.3, ALogP 3.23, HBA 4, HBD 2, PSA 83.6, QED 0.66
Compound (SMILES): CN(C)C1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1
InChIKey: LGYROJGFXLLJDY-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 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 465.36, ALogP 3.83, HBA 4, HBD 1, PSA 60.82, QED 0.64
Compound (SMILES): CCN(CC)C1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1
InChIKey: HCAOOPPQWIGYNP-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 493.41, ALogP 4.61, HBA 4, HBD 1, PSA 60.82, QED 0.55
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1C[C@H](N)[C@@H](N3CCCCC3=O)CN1CC2
InChIKey: QSVZHKOHWFGXHF-ULQDDVLXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 359.47, ALogP 1.72, HBA 5, HBD 1, PSA 68.03, QED 0.89
Compound (SMILES): COc1cc2c(cc1OC)C1CC(N)C(N3CCCCC3=O)CN1CC2
InChIKey: QSVZHKOHWFGXHF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 359.47, ALogP 1.72, HBA 5, HBD 1, PSA 68.03, QED 0.89
Compound (SMILES): COc1cc2c(cc1OC)C1CC(N)C(N3CCCCCC3=O)CN1CC2
InChIKey: HNCSYKUUKHXRCJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 373.5, ALogP 2.11, HBA 5, HBD 1, PSA 68.03, QED 0.88
Compound (SMILES): COc1cc2c(cc1OC)C1CC(N)C(N3CCC[S+]3[O-])CN1CC2
InChIKey: BSAOEOKBHQGEEW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 365.5, ALogP 1.07, HBA 6, HBD 1, PSA 74.02, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)C1CC(N)C(N3CCCC[S+]3[O-])CN1CC2
InChIKey: RKIBISYDQBWKEG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 379.53, ALogP 1.46, HBA 6, HBD 1, PSA 74.02, QED 0.8
Compound (SMILES): Cn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4cccnc4)cc3)nc21
InChIKey: XBGGERTXBDEQIK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 431.46, ALogP 2.3, HBA 9, HBD 2, PSA 122.98, QED 0.5
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)c3nnn(C4CC4)c3n2)cc1)Nc1cccnc1
InChIKey: OVMBAIROGFJDTQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 457.5, ALogP 3.1, HBA 9, HBD 2, PSA 122.98, QED 0.47
Compound (SMILES): Cn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4cccs4)cc3)nc21
InChIKey: CAAMXUUCNDCFFK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 436.5, ALogP 2.97, HBA 9, HBD 2, PSA 110.09, QED 0.51
Compound (SMILES): CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4cccs4)cc3)nc21
InChIKey: XEGNSLLNQAWKBA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 450.53, ALogP 3.45, HBA 9, HBD 2, PSA 110.09, QED 0.48
Compound (SMILES): C=CCn1c2ccccc2c2nnc(SCn3c(=O)[nH]c4ccccc43)nc21
InChIKey: JACCRVIKFJDHEC-UHFFFAOYSA-N
Target: dTDP-4-dehydrorhamnose 3,5-epimerase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WH10
Assay: Inhibition of Mycobacterium tuberculosis RmlC expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 388.46, ALogP 3.56, HBA 7, HBD 1, PSA 81.39, QED 0.37
Compound (SMILES): C=CCn1c2ccc(C)cc2c2nnc(SCCCn3c(=O)[nH]c4ccccc43)nc21
InChIKey: LGYMQAPQIZMMAT-UHFFFAOYSA-N
Target: dTDP-4-dehydrorhamnose 3,5-epimerase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WH10
Assay: Inhibition of Mycobacterium tuberculosis RmlC expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 430.54, ALogP 4.3, HBA 7, HBD 1, PSA 81.39, QED 0.24
Compound (SMILES): CCn1c2ccccc2c2nnc(S(=O)(=O)CCCn3c(=O)[nH]c4ccccc43)nc21
InChIKey: XRSSSUGIVBGONB-UHFFFAOYSA-N
Target: dTDP-4-dehydrorhamnose 3,5-epimerase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WH10
Assay: Inhibition of Mycobacterium tuberculosis RmlC expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 436.5, ALogP 2.51, HBA 8, HBD 1, PSA 115.53, QED 0.44
Compound (SMILES): C=CCn1c2ccccc2c2nnc(S(=O)(=O)CCCn3c(=O)[nH]c4ccccc43)nc21
InChIKey: VUDNKQZYDDLBJL-UHFFFAOYSA-N
Target: dTDP-4-dehydrorhamnose 3,5-epimerase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WH10
Assay: Inhibition of Mycobacterium tuberculosis RmlC expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 448.51, ALogP 2.67, HBA 8, HBD 1, PSA 115.53, QED 0.38
Compound (SMILES): CN(CCCCCl)P(=O)(OCc1ccc([N+](=O)[O-])o1)C(F)(F)c1ccc(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccc(C(F)(F)P(=O)(OCc3ccc([N+](=O)[O-])o3)N(C)CCCCCl)cc2)C(=O)ON)cc1
InChIKey: UNUQMLSMJXOSBD-ZVMNBAHBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 1130.76
Compound (SMILES): N#Cc1ccc(NC(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)cc1
InChIKey: MCIPSMFHIWYOIN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 by IMAP assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 425.49, ALogP 3.78, HBA 4, HBD 4, PSA 106.05, QED 0.5
Compound (SMILES): CN(C)Cc1ccc(NC(=O)c2cccc(CNC(=O)Nc3ccc(C#N)cc3)c2)cc1
InChIKey: BXCQIDVVQQYTNJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 by IMAP assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 427.51, ALogP 4.19, HBA 4, HBD 3, PSA 97.26, QED 0.53
Compound (SMILES): N#Cc1ccc(NC(=O)NCc2cccc(C(=O)Nc3ccc(CN)cc3)c2)cc1
InChIKey: SFLBZARATFKMJY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 by IMAP assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 399.45, ALogP 3.59, HBA 4, HBD 4, PSA 120.04, QED 0.51
Compound (SMILES): CN(C)Cc1ccc(NC(=O)c2cccc(CNC(=O)Nc3ccc(C#N)c(Cl)c3)c2)cc1
InChIKey: XXLBWBWONGRALC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 by IMAP assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 461.95, ALogP 4.85, HBA 4, HBD 3, PSA 97.26, QED 0.47
Compound (SMILES): Cc1cc(=O)[nH]c2ccc(OCc3cccc(C(=O)N4CCN(C)CC4)c3)cc12
InChIKey: QNTFZQLJODAFJB-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A by fluorescence microplate reader
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 391.47, ALogP 2.8, HBA 4, HBD 1, PSA 65.64, QED 0.74
Compound (SMILES): CCN1CCN(C(=O)c2cccc(COc3ccc4[nH]c(=O)cc(C)c4c3)c2)CC1
InChIKey: LSUGDVACUFKHFV-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A by fluorescence microplate reader
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 405.5, ALogP 3.19, HBA 4, HBD 1, PSA 65.64, QED 0.71
Compound (SMILES): Cc1cc(=O)[nH]c2ccc(OCc3cccc(C(=O)N4CCN(CCO)CC4)c3)cc12
InChIKey: IIKIUXHQFRRNPC-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A by fluorescence microplate reader
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 421.5, ALogP 2.17, HBA 5, HBD 2, PSA 85.87, QED 0.64
Compound (SMILES): Cc1cc(=O)[nH]c2ccc(OCc3cccc(C(=O)N4CCC(=O)CC4)c3)cc12
InChIKey: XUMIPJIUZHIYFQ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A by fluorescence microplate reader
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 390.44, ALogP 3.22, HBA 4, HBD 1, PSA 79.47, QED 0.74
Compound (SMILES): CC1CCC(C)N1C(=O)c1ccc([C@@H](C)NC(=O)C2(NC(=O)c3cncnc3)CC2)cc1
InChIKey: VZTOQTNAMXNNBP-OFLPRAFFSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 435.53, ALogP 2.63, HBA 5, HBD 2, PSA 104.29, QED 0.73
Compound (SMILES): CC1CCC(C)N1C(=O)c1ccc([C@@H](C)NC(=O)C2(NC(=O)c3cc(F)cc(C(F)(F)F)c3)CC2)cc1
InChIKey: GQCQGYALDUZEBP-OFLPRAFFSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 519.54, ALogP 5, HBA 3, HBD 2, PSA 78.51, QED 0.53
Compound (SMILES): C[C@@H]1CC[C@H](C)N1C(=O)c1ccc([C@@H](C)NC(=O)C2(NC(=O)c3cc(F)cc(C(F)(F)F)c3)CC2)c(F)c1
InChIKey: RQYSIEFGWQGKSD-OWCLPIDISA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 537.53, ALogP 5.14, HBA 3, HBD 2, PSA 78.51, QED 0.5
Compound (SMILES): C[C@@H]1CC[C@H](C)N1C(=O)c1cnc([C@@H](C)NC(=O)C2(NC(=O)c3cc(F)cc(C(F)(F)F)c3)CC2)c(F)c1
InChIKey: DQXDHIBWOFSEGR-QLFBSQMISA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 538.52, ALogP 4.53, HBA 4, HBD 2, PSA 91.4, QED 0.53
Compound (SMILES): CC(=O)NCC[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1
InChIKey: FIAGELNNSOFVJH-BTYIYWSLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki > 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 425.79, ALogP 6.13, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): N#Cc1ccc(C(=O)NCC[C@@H]2CC[C@@H](c3ccc(Cl)cc3Cl)N(c3ccc(Cl)cc3)C2)cc1
InChIKey: ZCIDLTUTIPFKDX-SIBVEZHUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki > 2450 nM (pChEMBL 5.611000061035156)
Descriptors: MW 512.87, ALogP 7.3, HBA 3, HBD 1, PSA 56.13, QED 0.38
Compound (SMILES): O=S(=O)(NCCC1CCC(c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1)C1CC1
InChIKey: HFBYNEWDVVKUEL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki > 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 487.88, ALogP 6.08, HBA 3, HBD 1, PSA 49.41, QED 0.51
Compound (SMILES): COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(OCCC(C)(C)O)n3)CC2(C)C)cc1
InChIKey: RESMEGHVZUQQTC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated NotchdeltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 561.77, ALogP 6.48, HBA 8, HBD 2, PSA 82.98, QED 0.31
Compound (SMILES): COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(OCCC4CCCN4C)n3)CC2(C)C)cc1
InChIKey: UFYPMSAITIKVJI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated NotchdeltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 586.83, ALogP 6.8, HBA 8, HBD 1, PSA 65.99, QED 0.29
Compound (SMILES): COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(OCCN4CCOCC4)n3)CC2(C)C)cc1
InChIKey: PESVSVDAYZWLNJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated NotchdeltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 588.8, ALogP 5.65, HBA 9, HBD 1, PSA 75.22, QED 0.34
Compound (SMILES): COc1ccc(N2CCN(c3nc(N)cc(Nc4cc(C(C)(C)C)ccc4C)n3)CC2(C)C)cc1
InChIKey: GDEWOODTVBOLDT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated NotchdeltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 = 34430 nM (pChEMBL 4.460000038146973)
Descriptors: MW 474.65, ALogP 5.52, HBA 7, HBD 2, PSA 79.54, QED 0.5
Compound (SMILES): Cc1cnccc1-c1cnc(N)c(N2CCCN(C)CC2)n1
InChIKey: LQABRTWTBAULPD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant ROCK2
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 298.39, ALogP 1.57, HBA 6, HBD 1, PSA 71.17, QED 0.91
Compound (SMILES): CN1CCCN(c2nc(-c3ccnc(N)c3)cnc2N)CC1
InChIKey: PAGXROYDZQJRNY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.38, ALogP 0.84, HBA 7, HBD 2, PSA 97.19, QED 0.85
Compound (SMILES): CN1CCCN(c2nc(-c3cc[nH]n3)cnc2N)CC1
InChIKey: AHHGBHXZBKHKCK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 273.34, ALogP 0.59, HBA 6, HBD 2, PSA 86.96, QED 0.83
Compound (SMILES): CN1CCCN(c2nc(-c3ccnc4[nH]ccc34)cnc2N)CC1
InChIKey: JNXPYFVLECQWNY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 323.4, ALogP 1.74, HBA 6, HBD 2, PSA 86.96, QED 0.75
Compound (SMILES): CN1CCCN(c2nc(-c3cccc4[nH]ncc34)cnc2N)CC1
InChIKey: BHEMXFWEUYIYGK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 323.4, ALogP 1.74, HBA 6, HBD 2, PSA 86.96, QED 0.75
Compound (SMILES): CN1CCCN(c2nc(-c3ccc4[nH]ncc4c3)cnc2N)CC1
InChIKey: TWASMYADNTXMED-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 323.4, ALogP 1.74, HBA 6, HBD 2, PSA 86.96, QED 0.75
Compound (SMILES): O=C(NCCc1cccs1)[C@H](O)[C@@H](O)c1nccs1
InChIKey: VAWVEYBFYPKNPQ-NXEZZACHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 298.39, ALogP 0.96, HBA 6, HBD 3, PSA 82.45, QED 0.74
Compound (SMILES): Cn1ccnc1[C@H](O)[C@@H](O)C(=O)NCCc1cccs1
InChIKey: ZDHSDBBVHNKWTR-GHMZBOCLSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 295.36, ALogP 0.23, HBA 6, HBD 3, PSA 87.38, QED 0.71
Compound (SMILES): NC(=O)c1ccc(-c2cnc(N)c(-c3ccsc3)c2)cc1
InChIKey: YROMTDYPZVBUED-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 295.37, ALogP 3.16, HBA 4, HBD 2, PSA 82, QED 0.78
Compound (SMILES): NC(=O)c1ccc(-c2cc(-c3cccs3)cnc2N)cc1
InChIKey: GDXHCLHAOZPUHD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 295.37, ALogP 3.16, HBA 4, HBD 2, PSA 82, QED 0.78
Compound (SMILES): NC(=O)c1ccc(-c2cc(-c3nccs3)cnc2N)cc1
InChIKey: MSZUZPMIDAMIOL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 296.36, ALogP 2.55, HBA 5, HBD 2, PSA 94.89, QED 0.78
Compound (SMILES): NC(=O)c1ccc(-c2cc(-c3cscn3)cnc2N)cc1
InChIKey: NNOZJMVHIOHDAU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 296.36, ALogP 2.55, HBA 5, HBD 2, PSA 94.89, QED 0.78
Compound (SMILES): NC(=O)c1ccc(-c2cc(-c3cncs3)cnc2N)cc1
InChIKey: HGMVUXSPTVKSBH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 296.36, ALogP 2.55, HBA 5, HBD 2, PSA 94.89, QED 0.78
Compound (SMILES): O=C(O)Cc1sc(Nc2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: WFGFPCQTDIRWHS-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 344.82, ALogP 4.83, HBA 4, HBD 2, PSA 62.22, QED 0.7
Compound (SMILES): O=C(O)Cc1sc(NCc2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: IIXZWILRBFHZPU-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 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 358.85, ALogP 4.7, HBA 4, HBD 2, PSA 62.22, QED 0.67
Compound (SMILES): O=C(O)Cc1sc(NCCc2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: UUAPATINNIWSHL-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 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 372.88, ALogP 4.75, HBA 4, HBD 2, PSA 62.22, QED 0.63
Compound (SMILES): O=C(O)Cc1sc(NC(=O)c2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: OWYDPFUNZMCXCQ-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 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 372.83, ALogP 4.34, HBA 4, HBD 2, PSA 79.29, QED 0.7
Compound (SMILES): O=C(O)Cc1sc(CSc2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: ZBOIMDMDEHZBPR-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 375.9, ALogP 5.38, HBA 4, HBD 1, PSA 50.19, QED 0.59
Compound (SMILES): CC(=O)N1CCN(c2cc(-c3nc(C(c4ccc(F)cc4)c4ccc(F)cc4)sc3CC(=O)O)ccn2)CC1
InChIKey: WEMDMVHBYVEMGI-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 548.62, ALogP 4.96, HBA 6, HBD 1, PSA 86.63, QED 0.35
Compound (SMILES): Nc1ccc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)O)cn1
InChIKey: BXTPYMOEOBNFOK-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 = 100 nM (pChEMBL 7)
Descriptors: MW 437.47, ALogP 4.87, HBA 5, HBD 2, PSA 89.1, QED 0.45
Compound (SMILES): Cc1cc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)O)cnc1N
InChIKey: PCTOWFWGKDMSLV-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 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 451.5, ALogP 5.18, HBA 5, HBD 2, PSA 89.1, QED 0.42
Compound (SMILES): O=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1cncc(F)c1
InChIKey: GHHNUFRNCZSEBK-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 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 440.45, ALogP 5.43, HBA 4, HBD 1, PSA 63.08, QED 0.43
Compound (SMILES): O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCC(N2CCCC2)CC1
InChIKey: CZOIIHSTWAZOKV-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 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 491.39, ALogP 4.36, HBA 4, HBD 1, PSA 60.82, QED 0.59
Compound (SMILES): O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCC(N2CCC2)CC1
InChIKey: WIUDIZPAQFOMCD-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 = 1 nM (pChEMBL 9)
Descriptors: MW 477.37, ALogP 3.97, HBA 4, HBD 1, PSA 60.82, QED 0.62
Compound (SMILES): O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCC2(CCCCN2)CC1
InChIKey: SNLNDEXRVZSRLX-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 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 491.39, ALogP 4.41, HBA 4, HBD 2, PSA 69.61, QED 0.57
Compound (SMILES): COc1cc2c(cc1OC)C1CC(N)C(N3CCOC3=O)CN1CC2
InChIKey: KDYHKCSEXBPFCA-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 347.42, ALogP 1.15, HBA 6, HBD 1, PSA 77.26, QED 0.88
Compound (SMILES): COc1cc2c(cc1OC)C1CC(N)C(N3CCCOC3=O)CN1CC2
InChIKey: NSDPVRNHTOFONC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 361.44, ALogP 1.54, HBA 6, HBD 1, PSA 77.26, QED 0.88
Compound (SMILES): COc1cc2c(cc1OC)C1CC(N)C(N3CCC(C)CC3=O)CN1CC2
InChIKey: WVBKPWPUNZOWNG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 373.5, ALogP 1.96, HBA 5, HBD 1, PSA 68.03, QED 0.88
Compound (SMILES): COc1cc2c(cc1OC)C1CC(N)C(N3CC(C)CCC3=O)CN1CC2
InChIKey: DMHQAAKROHVXNB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 373.5, ALogP 1.96, HBA 5, HBD 1, PSA 68.03, QED 0.88
Compound (SMILES): COc1cc2c(cc1OC)C1CC(N)C(N3CC(C)CC3=O)CN1CC2
InChIKey: NUBNLQCQSWLNCX-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 359.47, ALogP 1.57, HBA 5, HBD 1, PSA 68.03, QED 0.89
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)c3nnn(C4CC4)c3n2)cc1)Nc1cccs1
InChIKey: FWYXLDROMMGZKZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 462.54, ALogP 3.77, HBA 9, HBD 2, PSA 110.09, QED 0.46
Compound (SMILES): CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccnc(C)c4)cc3)nc21
InChIKey: IPVLXKJQJCLTKU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 459.51, ALogP 3.09, HBA 9, HBD 2, PSA 122.98, QED 0.47
Compound (SMILES): CC(C)n1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(N(C)C)cc4)cc3)nc21
InChIKey: XPMHSWIMONQOGG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 501.6, ALogP 4.02, HBA 9, HBD 2, PSA 113.33, QED 0.41
Compound (SMILES): CC(C)n1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(CO)cc4)cc3)nc21
InChIKey: KLBQEMTZKYSAER-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 488.55, ALogP 3.44, HBA 9, HBD 3, PSA 130.32, QED 0.38
Compound (SMILES): COC(CC(C)C)c1ccc2ccc(-c3ccc(C(Cc4ccc(C(F)(F)P(=O)(O)O)cc4)(c4ccccc4)n4nnc5ccccc54)cc3)c(P(=O)(O)O)c2n1
InChIKey: QMJPTLBHDYKKJF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 812.75, ALogP 8.44, HBA 7, HBD 4, PSA 167.89, QED 0.08
Compound (SMILES): Cc1ccccc1S(=O)(=O)N(Cc1ccc(C(=O)C(F)(F)P(=O)(O)O)cc1)Cc1ccc(C(=O)C(F)(F)P(=O)(O)O)cc1
InChIKey: YUTPZHSWVIEFTK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 667.46, ALogP 4.29, HBA 6, HBD 4, PSA 186.58, QED 0.12
Compound (SMILES): CCc1cc(C[C@H](NC(C)=O)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: IQYFRRLUZSIOTL-DEOSSOPVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 663.68, ALogP 3.21, HBA 9, HBD 5, PSA 208.87, QED 0.09
Compound (SMILES): COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)O)C(=O)NC2CC2)cc1)NC(=O)OC(C)(C)C
InChIKey: DMGOTRJCWDJSQX-CHQVSRGASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 643.69, ALogP 2.7, HBA 10, HBD 5, PSA 198.82, QED 0.1
Compound (SMILES): CN(C)Cc1ccc(NC(=O)c2cccc(CNC(=O)Nc3ccc(C(N)=O)cc3)c2)cc1
InChIKey: RZNZSTXLRMIFPT-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 by IMAP assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 445.52, ALogP 3.42, HBA 4, HBD 4, PSA 116.56, QED 0.43
Compound (SMILES): CN(C)Cc1ccc(NC(=O)c2cccc(CNC(=O)Nc3ccc(C(N)=O)c(Cl)c3)c2)cc1
InChIKey: DXAVMMHZLHOUCW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 by IMAP assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 479.97, ALogP 4.07, HBA 4, HBD 4, PSA 116.56, QED 0.39
Compound (SMILES): CN(C)Cc1ccc(NC(=O)c2cccc(CNC(=O)Nc3cccc(C(N)=O)c3)c2)cc1
InChIKey: VBWXDGZYWJFRCV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 by IMAP assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 445.52, ALogP 3.42, HBA 4, HBD 4, PSA 116.56, QED 0.43
Compound (SMILES): NC(=O)c1ccc(NC(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)cc1
InChIKey: SCIFUGGHOXNSJC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of PKN2
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 443.51, ALogP 3.01, HBA 4, HBD 5, PSA 125.35, QED 0.4
Compound (SMILES): Cc1cc(=O)[nH]c2ccc(OCc3cccc(C(=O)N4CCC(C(=O)O)CC4)c3)cc12
InChIKey: QQENEVLGZDMOPC-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A by fluorescence microplate reader
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 420.47, ALogP 3.35, HBA 4, HBD 2, PSA 99.7, QED 0.66
Compound (SMILES): Cc1cc(=O)[nH]c2ccc(OCc3cccc(C(=O)N4CCC(O)CC4)c3)cc12
InChIKey: ABWJCBCLQVQYDU-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A by fluorescence microplate reader
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 392.46, ALogP 3.01, HBA 4, HBD 2, PSA 82.63, QED 0.72
Compound (SMILES): Cc1cc(=O)[nH]c2ccc(OCc3cccc(C(=O)N4CCCCC4)c3)cc12
InChIKey: VDXJOKVRFSZJGB-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A by fluorescence microplate reader
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 376.46, ALogP 4.04, HBA 3, HBD 1, PSA 62.4, QED 0.75
Compound (SMILES): Cc1cc(=O)[nH]c2ccc(OCc3cccc(C(=O)N4CCC(C)CC4)c3)cc12
InChIKey: YWDSBJTXXAHGQP-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A by fluorescence microplate reader
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 390.48, ALogP 4.29, HBA 3, HBD 1, PSA 62.4, QED 0.72
Compound (SMILES): Cc1cc(=O)[nH]c2ccc(OCc3cccc(C(=O)N4CCOCC4)c3)cc12
InChIKey: LDMSKSONKNIPTC-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A by fluorescence microplate reader
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 378.43, ALogP 2.89, HBA 4, HBD 1, PSA 71.63, QED 0.76
Compound (SMILES): C[C@@H]1CC[C@H](C)N1C(=O)c1cnc([C@@H](C)NC(=O)NNC(=O)c2cc(F)cc(C(F)(F)F)c2)c(F)c1
InChIKey: ZLBWQHOIIQJJRH-FRRDWIJNSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 513.47, ALogP 4.1, HBA 4, HBD 3, PSA 103.43, QED 0.42
Compound (SMILES): C[C@@H]1CC[C@H](C)N1C(=O)c1cnc([C@@H](C)NC(=O)N(C)N(C)C(=O)c2cc(F)cc(C(F)(F)F)c2)c(F)c1
InChIKey: DQTGYPWUYZZLBV-QLFBSQMISA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 541.52, ALogP 4.78, HBA 4, HBD 1, PSA 85.85, QED 0.45
Compound (SMILES): CCN(NC(=O)N[C@H](C)c1ncc(C(=O)N2[C@H](C)CC[C@@H]2C)cc1F)C(=O)c1cc(F)cc(C(F)(F)F)c1
InChIKey: VGBJFRAZPBRVRY-QLFBSQMISA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 541.52, ALogP 4.83, HBA 4, HBD 2, PSA 94.64, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C[C@@H]2CC[C@@H](c3ccc(Cl)cc3Cl)N(c3ccc(Cl)cc3)C2)CC1
InChIKey: LAYRJSCDMHXVHX-DFBJGRDBSA-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 538.95, ALogP 7.16, HBA 4, HBD 0, PSA 36.02, QED 0.41
Compound (SMILES): Clc1ccc(N2C[C@H](CN3CCNCC3)CC[C@H]2c2ccc(Cl)cc2Cl)cc1
InChIKey: SLLNLWVFUSGGBR-AOMKIAJQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 438.83, ALogP 5.51, HBA 3, HBD 1, PSA 18.51, QED 0.68
Compound (SMILES): CS(=O)(=O)N1CCN(C[C@@H]2CC[C@@H](c3ccc(Cl)cc3Cl)N(c3ccc(Cl)cc3)C2)CC1
InChIKey: BICGDHPZYSFRLM-SBUREZEXSA-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 516.92, ALogP 5.18, HBA 4, HBD 0, PSA 43.86, QED 0.55
Compound (SMILES): O=S(=O)(C1CC1)N1CCN(C[C@@H]2CC[C@@H](c3ccc(Cl)cc3Cl)N(c3ccc(Cl)cc3)C2)CC1
InChIKey: XQPAWPWKIALBKU-BVZFJXPGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki > 2222 nM (pChEMBL 5.6529998779296875)
Descriptors: MW 542.96, ALogP 5.71, HBA 4, HBD 0, PSA 43.86, QED 0.47
Compound (SMILES): CN1CCCN(c2nc(-c3ccc4cn[nH]c4c3)cnc2N)CC1
InChIKey: QEVGEJWKBFYWNV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.4, ALogP 1.74, HBA 6, HBD 2, PSA 86.96, QED 0.75
Compound (SMILES): CNc1ncc(-c2ccncc2)nc1N1CCCN(C)CC1
InChIKey: SROAKNMXBSZKON-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 298.39, ALogP 1.72, HBA 6, HBD 1, PSA 57.18, QED 0.93
Compound (SMILES): CN1CCCN(c2nc(-c3ccncc3)cnc2N(C)C)CC1
InChIKey: QFNOZIPFBRWECY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 312.42, ALogP 1.75, HBA 6, HBD 0, PSA 48.39, QED 0.86
Compound (SMILES): CCN(CC)c1ncc(-c2ccncc2)nc1N1CCCN(C)CC1
InChIKey: AQRAVDVDFJHENA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 340.48, ALogP 2.53, HBA 6, HBD 0, PSA 48.39, QED 0.83
Compound (SMILES): CN1CCCN(c2nc(-c3ccncc3)cnc2NCCO)CC1
InChIKey: QQNMOYJOWGKMCM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 328.42, ALogP 1.08, HBA 7, HBD 2, PSA 77.41, QED 0.85
Compound (SMILES): COCCNc1ncc(-c2ccncc2)nc1N1CCCN(C)CC1
InChIKey: AKJIQQSUVUVADO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 342.45, ALogP 1.74, HBA 7, HBD 1, PSA 66.41, QED 0.8
Compound (SMILES): NC(=O)c1ccc(-c2cc(-c3ccccn3)cnc2N)cc1
InChIKey: QIVIXKCVBGJQRK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 290.33, ALogP 2.49, HBA 4, HBD 2, PSA 94.89, QED 0.77
Compound (SMILES): NC(=O)c1ccc(-c2cc(-c3cccnc3)cnc2N)cc1
InChIKey: GGAANWCENRTBBI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 290.33, ALogP 2.49, HBA 4, HBD 2, PSA 94.89, QED 0.77
Compound (SMILES): NC(=O)c1ccc(-c2cc(-c3ccncc3)cnc2N)cc1
InChIKey: OZDROCOONSMMQM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 290.33, ALogP 2.49, HBA 4, HBD 2, PSA 94.89, QED 0.77
Compound (SMILES): COc1cccc(-c2cnc(N)c(-c3ccc(C(N)=O)cc3)c2)c1
InChIKey: HHFHVSMBPJNHKH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 319.36, ALogP 3.11, HBA 4, HBD 2, PSA 91.23, QED 0.77
Compound (SMILES): COc1ccc(-c2cnc(N)c(-c3ccc(C(N)=O)cc3)c2)cc1
InChIKey: GTMYWBSNCHQNNW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 319.36, ALogP 3.11, HBA 4, HBD 2, PSA 91.23, QED 0.77
Compound (SMILES): COCCOc1cccc(-c2cnc(N)c(-c3ccc(C(N)=O)cc3)c2)c1
InChIKey: WIJGRSUJTVWSLD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 363.42, ALogP 3.12, HBA 5, HBD 2, PSA 100.46, QED 0.63
Compound (SMILES): O=C(O)Cc1sc(CS(=O)(=O)c2ccc(Cl)cc2)nc1-c1ccc(Cl)cc1
InChIKey: JQJIHTZBNKHNKC-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 442.35, ALogP 4.72, HBA 5, HBD 1, PSA 84.33, QED 0.6
Compound (SMILES): O=C(O)Cc1sc(COc2ccc(Cl)cc2)nc1-c1ccc(Cl)cc1
InChIKey: MYIQJEVYQYVXCY-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 394.28, ALogP 5.32, HBA 4, HBD 1, PSA 59.42, QED 0.61
Compound (SMILES): O=C(O)Cc1sc(C2COc3ccccc3O2)nc1-c1ccc(Cl)cc1
InChIKey: IOKCJOKRZSAZTN-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 387.84, ALogP 4.6, HBA 5, HBD 1, PSA 68.65, QED 0.71
Compound (SMILES): O=C(O)Cc1sc(Nc2cccc3ccccc23)nc1-c1ccc(Cl)cc1
InChIKey: QRTAKFRKYVELKR-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 394.88, ALogP 5.99, HBA 4, HBD 2, PSA 62.22, QED 0.44
Compound (SMILES): O=C(O)Cc1sc(Cc2cccc3ccccc23)nc1-c1ccc(Cl)cc1
InChIKey: ITDGDPANJQEAKP-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 393.9, ALogP 5.83, HBA 3, HBD 1, PSA 50.19, QED 0.46
Compound (SMILES): O=C1NC2CNCCN2c2ccccc21
InChIKey: ZBZSDZXMFOCFTN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293E cells
Measurement: Ki = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 203.25, ALogP 0.17, HBA 3, HBD 2, PSA 44.37, QED 0.63
Compound (SMILES): Cc1cccc2c1C(=O)NC1CNCCN21
InChIKey: RGCZEETYNQZRTH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293E cells
Measurement: Ki = 4482 nM (pChEMBL 5.349999904632568)
Descriptors: MW 217.27, ALogP 0.47, HBA 3, HBD 2, PSA 44.37, QED 0.66
Compound (SMILES): Cc1ccc2c(c1)C(=O)NC1CNCCN21
InChIKey: SSFYXMCWGRBLJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293E cells
Measurement: Ki = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 217.27, ALogP 0.47, HBA 3, HBD 2, PSA 44.37, QED 0.66
Compound (SMILES): Cc1ccc2c(c1)N1CCNCC1NC2=O
InChIKey: NJFUCAPBXYJVNU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293E cells
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 217.27, ALogP 0.47, HBA 3, HBD 2, PSA 44.37, QED 0.66
Compound (SMILES): Cc1cccc2c1N1CCNCC1NC2=O
InChIKey: RDKUQQKQJMPPCX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293E cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 217.27, ALogP 0.47, HBA 3, HBD 2, PSA 44.37, QED 0.66
Compound (SMILES): O=C1NC2CNCCN2c2cccc(Cl)c21
InChIKey: HVGOEFOHXQIZBF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293E cells
Measurement: Ki = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 237.69, ALogP 0.82, HBA 3, HBD 2, PSA 44.37, QED 0.7