lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(c1ccccc1)C2=O
InChIKey: QOGSEZRHWWWULE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: Ki = 4504 nM (pChEMBL 5.349999904632568)
Descriptors: MW 398.29, ALogP 4.98, HBA 3, HBD 1, PSA 59.22, QED 0.68
Compound (SMILES): COc1ccc(N2Cc3c(nc(C)c(CN)c3-c3ccc(Cl)cc3Cl)C2=O)cc1
InChIKey: JSBRNGDYGFBUPK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: Ki = 688 nM (pChEMBL 6.159999847412109)
Descriptors: MW 428.32, ALogP 4.99, HBA 4, HBD 1, PSA 68.45, QED 0.64
Compound (SMILES): COc1cccc(N2Cc3c(nc(C)c(CN)c3-c3ccc(Cl)cc3Cl)C2=O)c1
InChIKey: SYMDFDAHENEOLS-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 428.32, ALogP 4.99, HBA 4, HBD 1, PSA 68.45, QED 0.64
Compound (SMILES): COc1ccccc1N1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O
InChIKey: YFKUZVBMNGNFRI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in presence of the substrate 7-bezyloxy-4-trifluoromethyl coumarin
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 428.32, ALogP 4.99, HBA 4, HBD 1, PSA 68.45, QED 0.64
Compound (SMILES): Cc1ccc(N2Cc3c(nc(C)c(CN)c3-c3ccc(Cl)cc3Cl)C2=O)cc1
InChIKey: CTVCNKIVQXSUSH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: Ki = 1084 nM (pChEMBL 5.960000038146973)
Descriptors: MW 412.32, ALogP 5.29, HBA 3, HBD 1, PSA 59.22, QED 0.64
Compound (SMILES): Cc1ccccc1N1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O
InChIKey: PDUFNCGWCMHSHF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 412.32, ALogP 5.29, HBA 3, HBD 1, PSA 59.22, QED 0.64
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(c1ccc(Cl)cc1)C2=O
InChIKey: ZFPIDBLQXYWDHM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: Ki = 1174 nM (pChEMBL 5.929999828338623)
Descriptors: MW 432.74, ALogP 5.64, HBA 3, HBD 1, PSA 59.22, QED 0.58
Compound (SMILES): C[C@H](NC(=O)c1cccc2c1Oc1cc(C(F)(F)F)ccc1CC2)c1ccc(C(=O)O)cc1
InChIKey: FZDUOAZRUHOKLU-AWEZNQCLSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP accumulation by bead-based proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 455.43, ALogP 5.79, HBA 3, HBD 2, PSA 75.63, QED 0.52
Compound (SMILES): O=C(O)c1ccc(C2(NC(=O)c3cccc4c3Oc3cc(C(F)(F)F)ccc3CC4)CC2)cc1
InChIKey: ZZWKLNCVLKMDID-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP accumulation by bead-based proximity assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 467.44, ALogP 5.71, HBA 3, HBD 2, PSA 75.63, QED 0.52
Compound (SMILES): C[C@H](NC(=O)c1cccc2c1Oc1ccc(C(F)(F)F)cc1CC2)c1ccc(C(=O)O)cc1
InChIKey: HJIUSIWRPBXBTB-AWEZNQCLSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP accumulation by bead-based proximity assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 455.43, ALogP 5.79, HBA 3, HBD 2, PSA 75.63, QED 0.52
Compound (SMILES): O=C(O)c1ccc(C2(NC(=O)c3cccc4c3Oc3ccc(C(F)(F)F)cc3CC4)CC2)cc1
InChIKey: KJOLQGVJRKMIIO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP accumulation by bead-based proximity assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 467.44, ALogP 5.71, HBA 3, HBD 2, PSA 75.63, QED 0.52
Compound (SMILES): Cc1ccc([C@H](c2ccc(Cl)cc2Cl)N2CCN(C(=O)NC3CCCCC3)CC2)cc1
InChIKey: LRFGNVCBHZJPNK-XMMPIXPASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO cells coexpressing Galpha15/16 assessed as inhibition of CP55940-induced Ca2+ release after 10 mins by micro plate reader assay
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 460.45, ALogP 6.05, HBA 2, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): Cc1ccc([C@@H](c2ccc(Cl)cc2Cl)N2CCN(C(=O)NC3CCCCC3)CC2)cc1
InChIKey: LRFGNVCBHZJPNK-DEOSSOPVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO cells coexpressing Galpha15/16 assessed as inhibition of CP55940-induced Ca2+ release after 10 mins by micro plate reader assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 460.45, ALogP 6.05, HBA 2, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): S=C(NCc1ccccc1)Nc1ccccc1
InChIKey: NXCBDDGSOXJEFZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 242.35, ALogP 3.17, HBA 1, HBD 2, PSA 24.06, QED 0.81
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(c1ccc(F)cc1)C2=O
InChIKey: FKVLYYNFSQERBB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: Ki = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 416.28, ALogP 5.12, HBA 3, HBD 1, PSA 59.22, QED 0.64
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(c1ccc(C#N)cc1)C2=O
InChIKey: VPGYQTGJKYIUMA-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: Ki = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 423.3, ALogP 4.85, HBA 4, HBD 1, PSA 83.01, QED 0.65
Compound (SMILES): CSc1ccccc1N1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O
InChIKey: QTLDSTDJXWDBOP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 444.39, ALogP 5.7, HBA 4, HBD 1, PSA 59.22, QED 0.52
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CNC2=O
InChIKey: CVARTXOKUSBAQT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.2, ALogP 3.07, HBA 3, HBD 2, PSA 68.01, QED 0.89
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(C)C2=O
InChIKey: MPQHCJTZWVZDFD-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 336.22, ALogP 3.41, HBA 3, HBD 1, PSA 59.22, QED 0.91
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(CC(=O)O)C2=O
InChIKey: CLVFBWMMCGAYBI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: Ki = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 380.23, ALogP 2.86, HBA 4, HBD 2, PSA 96.52, QED 0.85
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(CCO)C2=O
InChIKey: QUDCMYBYHAHRMK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.25, ALogP 2.77, HBA 4, HBD 2, PSA 79.45, QED 0.87
Compound (SMILES): COCCN1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O
InChIKey: CLNAIMPDNPYUGV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.28, ALogP 3.42, HBA 4, HBD 1, PSA 68.45, QED 0.86
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(CC(N)=O)C2=O
InChIKey: OAPPTAHHCBBEDY-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: Ki = 3701 nM (pChEMBL 5.429999828338623)
Descriptors: MW 379.25, ALogP 2.26, HBA 4, HBD 2, PSA 102.31, QED 0.85
Compound (SMILES): CNC(=O)CN1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O
InChIKey: LUDLSGUXLBEWMJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: Ki = 2238 nM (pChEMBL 5.650000095367432)
Descriptors: MW 393.27, ALogP 2.52, HBA 4, HBD 2, PSA 88.32, QED 0.84
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(CC(=O)N(C)C)C2=O
InChIKey: QTCAWQMHWREMFJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: Ki = 2688 nM (pChEMBL 5.570000171661377)
Descriptors: MW 407.3, ALogP 2.87, HBA 4, HBD 1, PSA 79.53, QED 0.85
Compound (SMILES): CCN(CC)C(=O)CN1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O
InChIKey: MFMDQBPDMCWAMW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: Ki = 823 nM (pChEMBL 6.079999923706055)
Descriptors: MW 435.36, ALogP 3.65, HBA 4, HBD 1, PSA 79.53, QED 0.75
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(CC(=O)N1CCC(C(N)=O)CC1)C2=O
InChIKey: KVNIHXPFEOWXRI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: Ki = 3477 nM (pChEMBL 5.460000038146973)
Descriptors: MW 490.39, ALogP 2.5, HBA 5, HBD 2, PSA 122.62, QED 0.67
Compound (SMILES): CC(=O)N1CCN(C(=O)CN2Cc3c(nc(C)c(CN)c3-c3ccc(Cl)cc3Cl)C2=O)CC1
InChIKey: PLSOUKNNDKPEQR-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: Ki = 993 nM (pChEMBL 6)
Descriptors: MW 490.39, ALogP 2.47, HBA 5, HBD 1, PSA 99.84, QED 0.71
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(CC(=O)N1CCN(S(C)(=O)=O)CC1)C2=O
InChIKey: FXPZWVGNKACNOO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: Ki = 3106 nM (pChEMBL 5.510000228881836)
Descriptors: MW 526.45, ALogP 1.88, HBA 6, HBD 1, PSA 116.91, QED 0.64
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(CC(=O)N1CCN(C)CC1)C2=O
InChIKey: KTYRZCOFWKPJRP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: Ki = 1894 nM (pChEMBL 5.71999979019165)
Descriptors: MW 462.38, ALogP 2.55, HBA 5, HBD 1, PSA 82.77, QED 0.76
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(CC(=O)N1CCCC1)C2=O
InChIKey: NPDHHSAKDZBURI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: Ki = 802 nM (pChEMBL 6.099999904632568)
Descriptors: MW 433.34, ALogP 3.4, HBA 4, HBD 1, PSA 79.53, QED 0.8
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(CC(=O)N1CCOCC1)C2=O
InChIKey: SOFQOASLSXGZBR-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: Ki = 967 nM (pChEMBL 6.010000228881836)
Descriptors: MW 449.34, ALogP 2.64, HBA 5, HBD 1, PSA 88.76, QED 0.78
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(CC(=O)Nc1ccnn1C)C2=O
InChIKey: SXXTUZFVBVFYTQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 459.34, ALogP 3.15, HBA 6, HBD 2, PSA 106.14, QED 0.61
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(CC(=O)NCc1cccnc1)C2=O
InChIKey: OZVWHEGOMPUFMZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: Ki = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 470.36, ALogP 3.49, HBA 5, HBD 2, PSA 101.21, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)C23C4C5C2C2C3C4C52CF)c2ccccn2)CC1
InChIKey: PJPXYNKEROPCAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in HEK293 EBNA cells by radioligand binding assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 474.58, ALogP 2.95, HBA 5, HBD 0, PSA 48.91, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)C23CCC(CF)(CC2)CC3)c2ccccn2)CC1
InChIKey: WAEVDDXBNJUJNE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in HEK293 EBNA cells by radioligand binding assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 480.63, ALogP 4.56, HBA 5, HBD 0, PSA 48.91, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)C23CCC(CF)(CC2)C3)c2ccccn2)CC1
InChIKey: PSWXVBZJWHEKPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in HEK293 EBNA cells by radioligand binding assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 466.6, ALogP 4.17, HBA 5, HBD 0, PSA 48.91, QED 0.58
Compound (SMILES): N#Cc1ccc(-c2cncc(-c3cc4cc(O)ccc4[nH]3)c2)cc1
InChIKey: HNMCJPTZHDRQFH-UHFFFAOYSA-N
Target: Glycogen synthase kinase 3 beta (SINGLE PROTEIN), Sus scrofa
UniProt: B2LUN4
Assay: Inhibition of porcine brain GSK3-beta assessed as incorporation of [gamma-33P]-ATP into YRRAAVPPSPSLSRHSSPHQSpEDEEE substrate after 30 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.34, ALogP 4.47, HBA 3, HBD 2, PSA 72.7, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cncc(-c3cc4cc(O)ccc4[nH]3)c2)cc1
InChIKey: CCVLMTQZUQGOLJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase 3 beta (SINGLE PROTEIN), Sus scrofa
UniProt: B2LUN4
Assay: Inhibition of porcine brain GSK3-beta assessed as incorporation of [gamma-33P]-ATP into YRRAAVPPSPSLSRHSSPHQSpEDEEE substrate after 30 mins by scintillation counting
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 364.43, ALogP 4.01, HBA 4, HBD 2, PSA 83.05, QED 0.58
Compound (SMILES): Oc1ccc(-c2cncc(-c3cc4cc(O)ccc4[nH]3)n2)cc1
InChIKey: KBPRLLIVAKEOFQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase 3 beta (SINGLE PROTEIN), Sus scrofa
UniProt: B2LUN4
Assay: Inhibition of porcine brain GSK3-beta assessed as incorporation of [gamma-33P]-ATP into YRRAAVPPSPSLSRHSSPHQSpEDEEE substrate after 30 mins by scintillation counting
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 303.32, ALogP 3.7, HBA 4, HBD 3, PSA 82.03, QED 0.53
Compound (SMILES): N#Cc1ccc(-c2cncc(-c3cc4cc(O)ccc4[nH]3)n2)cc1
InChIKey: KYRAEBFMWIFUDJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase 3 beta (SINGLE PROTEIN), Sus scrofa
UniProt: B2LUN4
Assay: Inhibition of porcine brain GSK3-beta assessed as incorporation of [gamma-33P]-ATP into YRRAAVPPSPSLSRHSSPHQSpEDEEE substrate after 30 mins by scintillation counting
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 312.33, ALogP 3.87, HBA 4, HBD 2, PSA 85.59, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cncc(-c3cc4cc(O)ccc4[nH]3)n2)cc1
InChIKey: YZAHJPKQEQJEQU-UHFFFAOYSA-N
Target: Glycogen synthase kinase 3 beta (SINGLE PROTEIN), Sus scrofa
UniProt: B2LUN4
Assay: Inhibition of porcine brain GSK3-beta assessed as incorporation of [gamma-33P]-ATP into YRRAAVPPSPSLSRHSSPHQSpEDEEE substrate after 30 mins by scintillation counting
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 365.41, ALogP 3.4, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): Oc1ccc(-c2cncc(-c3cc4ccc(O)cc4[nH]3)c2)cc1
InChIKey: BKQKPRMOYMYOAI-UHFFFAOYSA-N
Target: Glycogen synthase kinase 3 beta (SINGLE PROTEIN), Sus scrofa
UniProt: B2LUN4
Assay: Inhibition of porcine brain GSK3-beta assessed as incorporation of [gamma-33P]-ATP into YRRAAVPPSPSLSRHSSPHQSpEDEEE substrate after 30 mins by scintillation counting
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 302.33, ALogP 4.31, HBA 3, HBD 3, PSA 69.14, QED 0.52
Compound (SMILES): N#Cc1ccc(-c2cncc(-c3cc4ccc(O)cc4[nH]3)c2)cc1
InChIKey: SXIDCDVJCQQXAU-UHFFFAOYSA-N
Target: Glycogen synthase kinase 3 beta (SINGLE PROTEIN), Sus scrofa
UniProt: B2LUN4
Assay: Inhibition of porcine brain GSK3-beta assessed as incorporation of [gamma-33P]-ATP into YRRAAVPPSPSLSRHSSPHQSpEDEEE substrate after 30 mins by scintillation counting
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 311.34, ALogP 4.47, HBA 3, HBD 2, PSA 72.7, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cncc(-c3cc4ccc(O)cc4[nH]3)c2)cc1
InChIKey: WHNSGFXLCCFUNW-UHFFFAOYSA-N
Target: Glycogen synthase kinase 3 beta (SINGLE PROTEIN), Sus scrofa
UniProt: B2LUN4
Assay: Inhibition of porcine brain GSK3-beta assessed as incorporation of [gamma-33P]-ATP into YRRAAVPPSPSLSRHSSPHQSpEDEEE substrate after 30 mins by scintillation counting
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 364.43, ALogP 4.01, HBA 4, HBD 2, PSA 83.05, QED 0.58
Compound (SMILES): Oc1ccc(-c2cncc(-c3cc4ccc(O)cc4[nH]3)n2)cc1
InChIKey: CUCVHGWIGWGMTE-UHFFFAOYSA-N
Target: Glycogen synthase kinase 3 beta (SINGLE PROTEIN), Sus scrofa
UniProt: B2LUN4
Assay: Inhibition of porcine brain GSK3-beta assessed as incorporation of [gamma-33P]-ATP into YRRAAVPPSPSLSRHSSPHQSpEDEEE substrate after 30 mins by scintillation counting
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 303.32, ALogP 3.7, HBA 4, HBD 3, PSA 82.03, QED 0.53
Compound (SMILES): N#Cc1ccc(-c2cncc(-c3cc4ccc(O)cc4[nH]3)n2)cc1
InChIKey: UUFJJJUTNNGIJO-UHFFFAOYSA-N
Target: Glycogen synthase kinase 3 beta (SINGLE PROTEIN), Sus scrofa
UniProt: B2LUN4
Assay: Inhibition of porcine brain GSK3-beta assessed as incorporation of [gamma-33P]-ATP into YRRAAVPPSPSLSRHSSPHQSpEDEEE substrate after 30 mins by scintillation counting
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 312.33, ALogP 3.87, HBA 4, HBD 2, PSA 85.59, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cncc(-c3cc4ccc(O)cc4[nH]3)n2)cc1
InChIKey: PULKNPVEXMDFCY-UHFFFAOYSA-N
Target: Glycogen synthase kinase 3 beta (SINGLE PROTEIN), Sus scrofa
UniProt: B2LUN4
Assay: Inhibition of porcine brain GSK3-beta assessed as incorporation of [gamma-33P]-ATP into YRRAAVPPSPSLSRHSSPHQSpEDEEE substrate after 30 mins by scintillation counting
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 365.41, ALogP 3.4, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): NC(=S)N/N=C/c1ccc(Br)cc1
InChIKey: HMOSVEOPAUPPHT-VZUCSPMQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB (unknown origin) using benzylamine as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 258.14, ALogP 1.62, HBA 2, HBD 2, PSA 50.41, QED 0.48
Compound (SMILES): NC(=S)N/N=C/c1cccc(O)c1O
InChIKey: BBAULBCUTURIMD-ONNFQVAWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 211.25, ALogP 0.26, HBA 4, HBD 4, PSA 90.87, QED 0.24
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccccc2)C2CC2)cc(OCCOC)c1
InChIKey: NHXKTRMFQYHBQT-PXJZQJOASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as Q-FRET substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 496.65, ALogP 3.28, HBA 6, HBD 2, PSA 80.26, QED 0.41
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)cc(OCCOC)c1
InChIKey: STXFMRGIISYYJC-IRPSRAIASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using 9 DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by Q-FRET assay in presence of buffer at pH 7.4
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 532.63, ALogP 3.56, HBA 6, HBD 2, PSA 80.26, QED 0.38
Compound (SMILES): COCCCc1cc(CN(C(=O)C2CNCCC2(O)c2ccc(F)c(F)c2)C2CC2)cc(OCCOC)c1
InChIKey: STXFMRGIISYYJC-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as Q-FRET substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 532.63, ALogP 3.56, HBA 6, HBD 2, PSA 80.26, QED 0.38
Compound (SMILES): O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cccc(Cl)c1Cl)C1CC1
InChIKey: FWYULHNNWLZLLU-ZHRRBRCNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 455.33, ALogP 4.26, HBA 3, HBD 2, PSA 52.57, QED 0.71
Compound (SMILES): COCCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c1
InChIKey: FAHCBYJKBBACKL-RLWLMLJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 492.99, ALogP 4.19, HBA 4, HBD 2, PSA 61.8, QED 0.52
Compound (SMILES): O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1c[nH]c2cccc(F)c12)C1CC1
InChIKey: ZGIDCXXYEXOUKL-OSPHWJPCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 443.47, ALogP 3.57, HBA 3, HBD 3, PSA 68.36, QED 0.56
Compound (SMILES): O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1c[nH]c2cccc(Cl)c12)C1CC1
InChIKey: DSGWDXYVJJIYQG-OSPHWJPCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 459.92, ALogP 4.09, HBA 3, HBD 3, PSA 68.36, QED 0.54
Compound (SMILES): O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1c[nH]c2cccc(Br)c12)C1CC1
InChIKey: CPXLZICOKBVEDB-OSPHWJPCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 504.38, ALogP 4.2, HBA 3, HBD 3, PSA 68.36, QED 0.49
Compound (SMILES): COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c2c(F)cccc21
InChIKey: QETRMJYOTVAWOJ-PIKZIKFNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 515.58, ALogP 4.08, HBA 5, HBD 2, PSA 66.73, QED 0.42
Compound (SMILES): COCCCc1ccc(F)c2c(CN(C(=O)[C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)C3CC3)c[nH]c12
InChIKey: YXCBIJXQIYZLHF-PIKZIKFNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 515.58, ALogP 4.15, HBA 4, HBD 3, PSA 77.59, QED 0.37
Compound (SMILES): COCCCc1ccc(F)c2c(CN(C(=O)[C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)C3CC3)cn(CCCOC)c12
InChIKey: AKMRUTYKQUCDPI-GOXGLGGOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 587.68, ALogP 4.66, HBA 6, HBD 2, PSA 75.96, QED 0.28
Compound (SMILES): COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c2c(F)ccc(CCC#N)c21
InChIKey: VUCADTGOPRKOHW-XJFCNFDWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 568.64, ALogP 4.54, HBA 6, HBD 2, PSA 90.52, QED 0.33
Compound (SMILES): COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c2c(F)ccc(CS(C)(=O)=O)c21
InChIKey: ZHYYYLQRSXPOFI-DJUQAAIZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 607.7, ALogP 3.63, HBA 7, HBD 2, PSA 100.87, QED 0.32
Compound (SMILES): COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c2c(F)ccc(CN3CCOCC3)c21
InChIKey: RPKQQZBIQPFJRD-NYFMKLKXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 614.71, ALogP 3.92, HBA 7, HBD 2, PSA 79.2, QED 0.32
Compound (SMILES): COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c2c(F)ccc(Cn3ccnc3)c21
InChIKey: AJMOXIHRFKBMKQ-GOXGLGGOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 595.67, ALogP 4.33, HBA 7, HBD 2, PSA 84.55, QED 0.25
Compound (SMILES): CONC(=O)Cn1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c2c(F)cccc21
InChIKey: SPERKZDVLBCHIJ-WINIVTDRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 530.55, ALogP 2.72, HBA 6, HBD 3, PSA 95.83, QED 0.39
Compound (SMILES): CON(C)C(=O)Cn1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c2c(F)cccc21
InChIKey: XEOJLCSVRLTGNZ-NGOKVRLYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 544.57, ALogP 3.07, HBA 6, HBD 2, PSA 87.04, QED 0.43
Compound (SMILES): O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cn(Cc2ncco2)c2cccc(F)c12)C1CC1
InChIKey: QZXDATHVRTVPJZ-NGOKVRLYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 524.54, ALogP 4.08, HBA 6, HBD 2, PSA 83.53, QED 0.38
Compound (SMILES): O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cn(Cc2ccon2)c2cccc(F)c12)C1CC1
InChIKey: IYTSDTLEKPMRCI-PIKZIKFNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 524.54, ALogP 4.08, HBA 6, HBD 2, PSA 83.53, QED 0.38
Compound (SMILES): Cc1cc(Cn2cc(CN(C(=O)[C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)C3CC3)c3c(F)cccc32)no1
InChIKey: LONGBUKARLUIMU-MNNSJKJDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 538.57, ALogP 4.39, HBA 6, HBD 2, PSA 83.53, QED 0.36
Compound (SMILES): Cc1noc(Cn2cc(CN(C(=O)[C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)C3CC3)c3c(F)cccc32)n1
InChIKey: UJRWZLOYJFZKKG-NGOKVRLYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 539.56, ALogP 3.79, HBA 7, HBD 2, PSA 96.42, QED 0.37
Compound (SMILES): O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cn(Cc2cnoc2)c2cccc(F)c12)C1CC1
InChIKey: GSTOXAXQXFXCNT-PIKZIKFNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 524.54, ALogP 4.08, HBA 6, HBD 2, PSA 83.53, QED 0.38
Compound (SMILES): Cc1noc(C)c1Cn1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c2c(F)cccc21
InChIKey: MAUZJOGWTCRKSO-DJUQAAIZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 552.6, ALogP 4.7, HBA 6, HBD 2, PSA 83.53, QED 0.35
Compound (SMILES): Cn1ncnc1Cn1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c2c(F)cccc21
InChIKey: VAJPKQSBDSQSPA-NGOKVRLYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 538.57, ALogP 3.22, HBA 7, HBD 2, PSA 88.21, QED 0.38
Compound (SMILES): O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cn(Cc2ccccc2)c2cccc(F)c12)C1CC1
InChIKey: JPVGYGPMNFNVTR-XJFCNFDWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 533.59, ALogP 5.1, HBA 4, HBD 2, PSA 57.5, QED 0.35
Compound (SMILES): O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cn(Cc2ccccc2OC(F)F)c2cccc(F)c12)C1CC1
InChIKey: IKMISGUCMXQLNN-HEIROHQZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 599.6, ALogP 5.7, HBA 5, HBD 2, PSA 66.73, QED 0.24
Compound (SMILES): O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cn(Cc2cccc(OC(F)F)c2)c2cccc(F)c12)C1CC1
InChIKey: SDWQCOVERLZWAC-QNLPTKCRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 599.6, ALogP 5.7, HBA 5, HBD 2, PSA 66.73, QED 0.24
Compound (SMILES): O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cn(Cc2ccc(OC(F)F)cc2)c2cccc(F)c12)C1CC1
InChIKey: XHUFNAKJPMHBAE-QNLPTKCRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 599.6, ALogP 5.7, HBA 5, HBD 2, PSA 66.73, QED 0.24
Compound (SMILES): O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cn(Cc2cccc(F)c2)c2cccc(F)c12)C1CC1
InChIKey: WYPKPMSOWOXCPF-XJFCNFDWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 551.58, ALogP 5.23, HBA 4, HBD 2, PSA 57.5, QED 0.31
Compound (SMILES): O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cn(Cc2ccc(F)c(F)c2)c2cccc(F)c12)C1CC1
InChIKey: UIZGWTRYQVFMHV-UVDDSOTQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 569.57, ALogP 5.37, HBA 4, HBD 2, PSA 57.5, QED 0.29
Compound (SMILES): O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cn(Cc2cccnc2)c2cccc(F)c12)C1CC1
InChIKey: GTPUUTXWVUCADD-DJUQAAIZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 534.58, ALogP 4.49, HBA 5, HBD 2, PSA 70.39, QED 0.37
Compound (SMILES): O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cn(Cc2ccncc2)c2cccc(F)c12)C1CC1
InChIKey: WHFCAFURBKBBKC-DJUQAAIZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 534.58, ALogP 4.49, HBA 5, HBD 2, PSA 70.39, QED 0.37
Compound (SMILES): CC[C@@H](C)[C@@H](N)C(=O)N[C@H](CC(C)C)C(=O)NCC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCCN)C(=O)O
InChIKey: IVQBXMPXSLAIFC-OSMHAOILSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Ovis aries
UniProt: Q28905
Assay: Antagonist activity at FP receptor in sheep myometrial strip assessed as inhibition of PGF-2alpha-induced contractions
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1002.14
Compound (SMILES): Cl.N=C(N)N/N=C/c1c(-c2cc(Cl)sc2Cl)nc2sc(Cl)cn12
InChIKey: HHTRGWKZDFARGH-BPSDMEGGSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.71, ALogP 3.9, HBA 6, HBD 3, PSA 91.56, QED 0.36
Compound (SMILES): Cl.N=C(N)N/N=C/c1c(-c2ccc(F)cc2)nc2sc(Cl)cn12
InChIKey: IWKBRDNDXCWQFC-RZFZGDDESA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 336.78, ALogP 2.67, HBA 5, HBD 3, PSA 91.56, QED 0.39
Compound (SMILES): Cl.N=C(N)N/N=C/c1c(-c2ccc(F)c([N+](=O)[O-])c2)nc2sc(Cl)cn12
InChIKey: CVPQWBFIMWKROD-BLSWVXOOSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 41300 nM (pChEMBL 4.380000114440918)
Descriptors: MW 381.78, ALogP 2.58, HBA 7, HBD 3, PSA 134.7, QED 0.28
Compound (SMILES): Cl.N#Cc1ccc(-c2nc3sc(Cl)cn3c2/C=N/NC(=N)N)cc1
InChIKey: SKOZHOUHJANRRO-HKPLGMKZSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 93500 nM (pChEMBL 4.03000020980835)
Descriptors: MW 343.8, ALogP 2.4, HBA 6, HBD 3, PSA 115.35, QED 0.38
Compound (SMILES): COc1ccc(CN(CCN2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)c2ccccn2)cc1
InChIKey: LAKQJOXTAMPPOO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human H1R expressed in Sf9 cells co-expressing RGS4 after 90 mins by liquid scintillation counting
Measurement: Ki = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 469.59, ALogP 4.04, HBA 5, HBD 1, PSA 64.7, QED 0.42
Compound (SMILES): COc1ccc(CN(CCN2CCN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)c2ccccn2)cc1
InChIKey: BWBDWEIXBARWJD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human H1R expressed in Sf9 cells co-expressing RGS4 after 90 mins by liquid scintillation counting
Measurement: Ki = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 504.03, ALogP 4.69, HBA 5, HBD 1, PSA 64.7, QED 0.38
Compound (SMILES): COc1ccc(CN(CCN2CCN(C(=O)c3nc4ccccc4[nH]3)CC2)c2ccccn2)cc1
InChIKey: GREREVYRUNFCTM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human H1R expressed in Sf9 cells co-expressing RGS4 after 90 mins by liquid scintillation counting
Measurement: Ki = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 470.58, ALogP 3.43, HBA 6, HBD 1, PSA 77.59, QED 0.43
Compound (SMILES): COc1ccc(CN(CCN(C)CCN2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)c2ccccn2)cc1
InChIKey: XUSZWVLIKIUVKA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human H1R expressed in Sf9 cells co-expressing RGS4 after 90 mins by liquid scintillation counting
Measurement: Ki = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 526.69, ALogP 3.97, HBA 6, HBD 1, PSA 67.94, QED 0.32
Compound (SMILES): COc1ccc(CN(CCN(C)CCN2CCN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)c2ccccn2)cc1
InChIKey: GZUNLKUPHLSRKX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human H1R expressed in Sf9 cells co-expressing RGS4 after 90 mins by liquid scintillation counting
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 561.13, ALogP 4.62, HBA 6, HBD 1, PSA 67.94, QED 0.29
Compound (SMILES): COc1ccc(CN(CCN[C@H]2CCN(C(=O)c3cc4ccccc4[nH]3)C2)c2ccccn2)cc1
InChIKey: KZGYBDPASGTNOZ-QHCPKHFHSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human H1R expressed in Sf9 cells co-expressing RGS4 after 90 mins by liquid scintillation counting
Measurement: Ki = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 469.59, ALogP 4.08, HBA 5, HBD 2, PSA 73.49, QED 0.39
Compound (SMILES): COc1ccc(CN(CCN(C)CC(C)Nc2ccc3[nH]c(C(=O)N4CCN(C)CC4)cc3c2)c2ccccn2)cc1
InChIKey: YMLNOWNONRZEDQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human H1R expressed in Sf9 cells co-expressing RGS4 after 90 mins by liquid scintillation counting
Measurement: Ki = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 569.75, ALogP 4.4, HBA 7, HBD 2, PSA 79.97, QED 0.26
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)N1CCN(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)CC1
InChIKey: LLBZLFNYOYVBFX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human H1R expressed in Sf9 cells co-expressing RGS4 after 90 mins by liquid scintillation counting
Measurement: Ki = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 579.72, ALogP 5.04, HBA 6, HBD 2, PSA 72.43, QED 0.27
Compound (SMILES): CC(C)(CO)[C@H]1Nc2ccc([N+](=O)[O-])cc2[C@H]2OCCC[C@H]21
InChIKey: DGJSPTQAOYAGFJ-UGFHNGPFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat androgen receptor
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 306.36, ALogP 2.88, HBA 5, HBD 2, PSA 84.63, QED 0.66
Compound (SMILES): CC(C)(CO)[C@H]1Nc2ccc([N+](=O)[O-])cc2[C@H]2OCC[C@H]21
InChIKey: SKWRHKCINGWWOX-SWHYSGLUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat androgen receptor
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 292.33, ALogP 2.49, HBA 5, HBD 2, PSA 84.63, QED 0.66
Compound (SMILES): CCO[C@H]1C[C@@H](C(C)(C)CO)Nc2ccc([N+](=O)[O-])cc21
InChIKey: XMRMIAPAXFNFBM-KBPBESRZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat androgen receptor
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 294.35, ALogP 2.88, HBA 5, HBD 2, PSA 84.63, QED 0.64
Compound (SMILES): CCCN(CCC)[C@H]1C[C@@H](C(C)(C)CO)Nc2ccc([N+](=O)[O-])cc21
InChIKey: ZIVJORSNNCRQFK-ROUUACIJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat androgen receptor
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 349.48, ALogP 3.96, HBA 5, HBD 2, PSA 78.64, QED 0.55
Compound (SMILES): CN(C)[C@H]1C[C@@H](C(C)(C)CO)Nc2ccc([N+](=O)[O-])cc21
InChIKey: YNYAUBNZRZVNLX-KBPBESRZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat androgen receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.37, ALogP 2.4, HBA 5, HBD 2, PSA 78.64, QED 0.66
Compound (SMILES): CCS[C@H]1C[C@@H](C(C)(C)CO)Nc2ccc([N+](=O)[O-])cc21
InChIKey: XCFFOWBCOFEAKL-KBPBESRZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat androgen receptor
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 310.42, ALogP 3.59, HBA 5, HBD 2, PSA 75.4, QED 0.64
Compound (SMILES): CC(C)(CO)[C@@H]1C[C@H](Sc2ccccc2)c2cc([N+](=O)[O-])ccc2N1
InChIKey: RMHWLUAJWVIAPO-ROUUACIJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat androgen receptor
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 358.46, ALogP 4.63, HBA 5, HBD 2, PSA 75.4, QED 0.6
Compound (SMILES): Cc1c(COc2ccc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)cc2)oc2ccccc12
InChIKey: PPCHUKYNNDWTFT-AREMUKBSSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 493.58, ALogP 5.37, HBA 5, HBD 2, PSA 105.84, QED 0.32
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3cccc(C(F)(F)F)c3)cc2)cc1)C(=O)O
InChIKey: ODOUKZOJMQSYME-HSZRJFAPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 507.53, ALogP 5.34, HBA 4, HBD 2, PSA 92.7, QED 0.41
Compound (SMILES): O=C1NC(=O)/C(=C/c2c[nH]c3ccccc23)S1
InChIKey: YRPCEGFPKMQCHL-YHYXMXQVSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) using GS-2 peptide substrate incubated for 30 mins by kinase-Glo luminescent assay
Measurement: IC50 = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 244.28, ALogP 2.49, HBA 3, HBD 2, PSA 61.96, QED 0.76
Compound (SMILES): Cc1ccc(Cn2cc(CN(C(=O)[C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)C3CC3)c3c(F)cccc32)cn1
InChIKey: LVQKKHWEPPQIMP-XJFCNFDWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 548.61, ALogP 4.8, HBA 5, HBD 2, PSA 70.39, QED 0.35
Compound (SMILES): Cc1cc(Cn2cc(CN(C(=O)[C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)C3CC3)c3c(F)cccc32)ccn1
InChIKey: WUJLFXTVWGUSLT-XJFCNFDWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 548.61, ALogP 4.8, HBA 5, HBD 2, PSA 70.39, QED 0.35
Compound (SMILES): O=C([C@H]1CNCC[C@]1(OCC(O)CO)c1ccc(F)c(F)c1)N(Cc1cn(Cc2cccc(F)c2)c2cccc(F)c12)C1CC1
InChIKey: SWMZTVYJBYTXIJ-QZCNEVKDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 625.66, ALogP 4.61, HBA 6, HBD 3, PSA 86.96, QED 0.21
Compound (SMILES): Cl.N=C(N)N/N=C\c1c(-c2ccc(F)cc2)nc2sccn12
InChIKey: DRNRYTWQMGPWKC-TULZRXOXSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.34, ALogP 2.02, HBA 5, HBD 3, PSA 91.56, QED 0.39
Compound (SMILES): Cl.N=C(N)N/N=C\c1c(-c2ccc(F)c([N+](=O)[O-])c2)nc2sccn12
InChIKey: VXCSUGDZXXSBRU-MHUGMFFYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 77500 nM (pChEMBL 4.110000133514404)
Descriptors: MW 347.34, ALogP 1.93, HBA 7, HBD 3, PSA 134.7, QED 0.29
Compound (SMILES): Cl.N=C(N)N/N=C\c1c(-c2ccc(Br)c([N+](=O)[O-])c2)nc2sccn12
InChIKey: KRFOTYCRKHUAQQ-MHUGMFFYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.24, ALogP 2.55, HBA 7, HBD 3, PSA 134.7, QED 0.26
Compound (SMILES): Cc1cn2c(/C=N\NC(=N)N)c(-c3ccc(F)cc3)nc2s1.Cl
InChIKey: AWEQOHYSEQSECG-FNUWUMQRSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 316.37, ALogP 2.33, HBA 5, HBD 3, PSA 91.56, QED 0.39
Compound (SMILES): Cc1cn2c(/C=N\NC(=N)N)c(-c3ccc(F)c([N+](=O)[O-])c3)nc2s1.Cl
InChIKey: MFFXNOPTMZOJNF-CVIBNLPVSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 18850 nM (pChEMBL 4.71999979019165)
Descriptors: MW 361.36, ALogP 2.24, HBA 7, HBD 3, PSA 134.7, QED 0.28
Compound (SMILES): Cl.N=C(N)N/N=C\c1c(-c2ccc([N+](=O)[O-])cc2)nc2sc(F)cn12
InChIKey: XRFCAQDNWHOQQW-PXQSGXIUSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 56500 nM (pChEMBL 4.25)
Descriptors: MW 347.34, ALogP 1.93, HBA 7, HBD 3, PSA 134.7, QED 0.29
Compound (SMILES): Cl.N=C(N)N/N=C\c1c(-c2ccc([N+](=O)[O-])cc2)nc2sc(Br)cn12
InChIKey: JHAJXXPSVNFHAT-PXQSGXIUSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of RSK1 using biotinylated substrate preincubated for 15 mins before substrate addition measured after 30 mins by fluorescence microplate analysis
Measurement: IC50 = 1181 nM (pChEMBL 5.929999828338623)
Descriptors: MW 408.24, ALogP 2.55, HBA 7, HBD 3, PSA 134.7, QED 0.26
Compound (SMILES): COc1cc([N+](=O)[O-])c(OC)cc1-c1nc2sc3ccccc3n2c1/C=N/NC(=N)N.Cl
InChIKey: ICZBJTTVYQXVHU-PXSFLOMMSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.46, ALogP 2.96, HBA 9, HBD 3, PSA 153.16, QED 0.18
Compound (SMILES): Cl.N=C(N)N/N=C/c1c(-c2cc(Cl)sc2Cl)nc2sc3ccccc3n12
InChIKey: SEPYLEBAHKKLKL-AWQYJPFXSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.33, ALogP 4.4, HBA 6, HBD 3, PSA 91.56, QED 0.27
Compound (SMILES): COc1cc([N+](=O)[O-])c(OC)cc1-c1nc2ccccn2c1/C=N/NC(=N)N.Cl
InChIKey: GCSMWXMFNWLJCH-NFLPFLSFSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.37, ALogP 1.74, HBA 8, HBD 3, PSA 153.16, QED 0.25