lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Oc1ccccc1OCCNCc1cccc(C2=CCCCC2)c1
InChIKey: DNILKHNIQCTYMS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]OH-DPAT from rat cortex 5HT1A receptor
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 365.52, ALogP 5.6, HBA 3, HBD 1, PSA 30.49, QED 0.59
Compound (SMILES): CC(C)Oc1ccccc1OCCNCc1cccc(C2=CCCC2)c1
InChIKey: VSFLBLRRRAGBMV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]OH-DPAT from rat cortex 5HT1A receptor
Measurement: Ki = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 351.49, ALogP 5.21, HBA 3, HBD 1, PSA 30.49, QED 0.63
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2CCN(C(=O)N3CCN(C)CC3)CC2)c2ccccc12
InChIKey: OHPIAISBTHGTMM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 549.7, ALogP 3.51, HBA 5, HBD 2, PSA 102.06, QED 0.51
Compound (SMILES): CCOC(=O)COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1
InChIKey: JITBHWXQCWARKL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG potassium channel expressed in HEK293 cells
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 523.98, ALogP 4.07, HBA 7, HBD 3, PSA 133.71, QED 0.22
Compound (SMILES): CN(C)C(=N)c1ccc(C(=O)Nc2ccc(OCC(=O)O)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: VCQUPPLFOBCIHW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 495.92, ALogP 3.59, HBA 6, HBD 4, PSA 144.71, QED 0.28
Compound (SMILES): CC(C)Oc1ccccc1OCCNCc1cccc(C2CCCC2)c1
InChIKey: ACEXCRCRDMOWEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]OH-DPAT from rat cortex 5HT1A receptor
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 353.51, ALogP 5.3, HBA 3, HBD 1, PSA 30.49, QED 0.62
Compound (SMILES): CC(C)Oc1ccccc1OCCNCc1cccc(C2CC2)c1
InChIKey: HAZWYJQEUAUPHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]OH-DPAT from rat cortex 5HT1A receptor
Measurement: Ki = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 325.45, ALogP 4.52, HBA 3, HBD 1, PSA 30.49, QED 0.69
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2CCN(C(=O)N3CCOCC3)CC2)c2ccccc12
InChIKey: ATGATFNTNVKEJF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 536.65, ALogP 3.6, HBA 5, HBD 2, PSA 108.05, QED 0.52
Compound (SMILES): CCOC(=O)C1CCCN(C(=N)c2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)C1
InChIKey: AVFMZQVTHCWXLS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG potassium channel expressed in HEK293 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 568.46, ALogP 5.49, HBA 6, HBD 3, PSA 124.48, QED 0.2
Compound (SMILES): C1=C(c2cccc(CNCCOc3cccc4c3OCCO4)c2)CCC1
InChIKey: PTSYEFRBIUQVOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]OH-DPAT from rat cortex 5HT1A receptor
Measurement: Ki = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 351.45, ALogP 4.19, HBA 4, HBD 1, PSA 39.72, QED 0.76
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2CCN(C(=O)CCCN3CCOCC3)CC2)c2ccccc12
InChIKey: PEXVJRSYTQCVFU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 578.74, ALogP 3.78, HBA 6, HBD 2, PSA 108.05, QED 0.4
Compound (SMILES): N=C(c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCC(C(=O)O)C1
InChIKey: AGHYKQHITHXOMK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG potassium channel expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 540.41, ALogP 5.01, HBA 5, HBD 4, PSA 135.48, QED 0.26
Compound (SMILES): O=C(O)CNC(=O)c1cc(-c2ccc(Cl)cc2)ccn1
InChIKey: DICXMDAMUAXNLQ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of EGLN1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.71, ALogP 2.22, HBA 3, HBD 2, PSA 79.29, QED 0.9
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)NCC(=O)O)nc2)cc1
InChIKey: ONLARFAMSKQPQH-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of EGLN1
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 270.29, ALogP 1.87, HBA 3, HBD 2, PSA 79.29, QED 0.89
Compound (SMILES): N#Cc1ccc(-c2ccc(C(=O)NCC(=O)O)nc2)cc1
InChIKey: YEEPNCYSNNPAQU-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of EGLN1
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 281.27, ALogP 1.43, HBA 4, HBD 2, PSA 103.08, QED 0.88
Compound (SMILES): CC(O)(COC(=O)c1ccccc1C(F)(F)F)c1cc2cc([N+](=O)[O-])c(C(F)(F)F)cc2[nH]1
InChIKey: KVTAFLVWAAKRDT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to Androgen receptor (unknown origin)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 476.33, ALogP 5.18, HBA 5, HBD 2, PSA 105.46, QED 0.23
Compound (SMILES): CC(O)(COC(=O)c1ccccc1C(F)(F)F)c1cc2cc(N)c(C(F)(F)F)cc2[nH]1
InChIKey: HKGQAXPIWKLDGY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]R1881 from rat androgen receptor
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 446.35, ALogP 4.85, HBA 4, HBD 3, PSA 88.34, QED 0.3
Compound (SMILES): CCCNC(=O)c1c(N)cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)nc1OCC
InChIKey: RTARWHFLZAVWIK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by ATF2 phosphorylation assay
Measurement: IC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 434.52, ALogP 1.54, HBA 7, HBD 3, PSA 140.48, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(-c3cccc(Cl)c3)n2)cc1
InChIKey: MJGUDKAKIAKOAB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by ATF2 phosphorylation assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 440.91, ALogP 3.19, HBA 6, HBD 2, PSA 125.94, QED 0.63
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(NCCc3ccccc3)n2)cc1
InChIKey: DPYBBGZWQJVQMB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by ATF2 phosphorylation assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 449.54, ALogP 2.52, HBA 7, HBD 3, PSA 137.97, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(NCCNC(N)=O)n2)cc1
InChIKey: FPISFPLXFOLSQN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by ATF2 phosphorylation assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 431.48, ALogP -0.05, HBA 8, HBD 5, PSA 193.09, QED 0.36
Compound (SMILES): O=C(O)CNC(=O)c1ccc(-c2ccc(Cl)cc2)cn1
InChIKey: FZKYTGPJRDRDGA-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of EGLN1
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 290.71, ALogP 2.22, HBA 3, HBD 2, PSA 79.29, QED 0.9
Compound (SMILES): O=C(O)CNC(=O)c1ccc(-c2cccc(Cl)c2)cn1
InChIKey: QASVXVGMRDYSCU-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of EGLN1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.71, ALogP 2.22, HBA 3, HBD 2, PSA 79.29, QED 0.9
Compound (SMILES): O=C(O)c1cnn(-c2ccc(-c3ccc(Cl)cc3)cn2)c1
InChIKey: FAYCSSACEXSLJR-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of EGLN1
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 299.72, ALogP 3.29, HBA 4, HBD 1, PSA 68.01, QED 0.81
Compound (SMILES): CC(O)(COC(=O)c1ccccc1C(F)(F)F)c1cc2cc(NC(=O)C(F)(F)F)c(C(F)(F)F)cc2[nH]1
InChIKey: AIIHMGGLKLMWMY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]R1881 from rat androgen receptor
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 542.35, ALogP 5.77, HBA 4, HBD 3, PSA 91.42, QED 0.28
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(-c3cccc(O)c3)n2)cc1
InChIKey: DZYPGOHFOPGXTC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by ATF2 phosphorylation assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 422.47, ALogP 2.24, HBA 7, HBD 3, PSA 146.17, QED 0.57
Compound (SMILES): COc1cccc(-c2nc(C(=O)NCc3ccc(S(C)(=O)=O)cc3)cc(N)c2C#N)c1
InChIKey: RVPVTOKNUYGICG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by ATF2 phosphorylation assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 436.49, ALogP 2.54, HBA 7, HBD 2, PSA 135.17, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(NCCC(N)=O)n2)cc1
InChIKey: BRTOSQAESSKFCB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by ATF2 phosphorylation assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 416.46, ALogP 0.16, HBA 8, HBD 4, PSA 181.06, QED 0.47
Compound (SMILES): CC(=O)NCCNc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#N
InChIKey: KXABTDJSBKARGL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by ATF2 phosphorylation assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 430.49, ALogP 0.42, HBA 8, HBD 4, PSA 167.07, QED 0.44
Compound (SMILES): O=C(O)c1cnn(-c2ccc(-c3cccc(Cl)c3)cn2)c1
InChIKey: YJAUDOXFMVFAKY-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of EGLN1
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 299.72, ALogP 3.29, HBA 4, HBD 1, PSA 68.01, QED 0.81
Compound (SMILES): O=C(O)c1cnn(-c2ccc(-c3ccccc3Cl)cn2)c1
InChIKey: WEXCLOHIJAHMHC-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of EGLN1
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 299.72, ALogP 3.29, HBA 4, HBD 1, PSA 68.01, QED 0.81
Compound (SMILES): CC(O)(CSc1ccc(F)cc1)c1cc2cc(C#N)c(C(F)(F)F)cc2[nH]1
InChIKey: SFYWJHSYXHRAAC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]R1881 from rat androgen receptor
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 394.39, ALogP 5.2, HBA 3, HBD 2, PSA 59.81, QED 0.47
Compound (SMILES): CC(O)(CS(=O)(=O)c1ccc(F)cc1)c1cc2cc(C#N)c(C(F)(F)F)cc2[nH]1
InChIKey: JIZPEAFWYMHZCQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]R1881 from rat androgen receptor
Measurement: IC50 > 6900 nM (pChEMBL 5.160999774932861)
Descriptors: MW 426.39, ALogP 3.88, HBA 4, HBD 2, PSA 93.95, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(-c3cccc(S(C)(=O)=O)c3)n2)cc1
InChIKey: YMSORXXIQGLXBK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by ATF2 phosphorylation assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 484.56, ALogP 1.94, HBA 8, HBD 2, PSA 160.08, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(-c3ccsc3)n2)cc1
InChIKey: GUFXTCNPJGZWOZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by ATF2 phosphorylation assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 412.5, ALogP 2.6, HBA 7, HBD 2, PSA 125.94, QED 0.66
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(NCCCO)n2)cc1
InChIKey: DAJHYBRFYWDMMM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by ATF2 phosphorylation assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 403.46, ALogP 0.66, HBA 8, HBD 4, PSA 158.2, QED 0.47
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(NCCO)n2)cc1
InChIKey: KLYSOWZEHKSGHP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by ATF2 phosphorylation assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 389.44, ALogP 0.27, HBA 8, HBD 4, PSA 158.2, QED 0.53
Compound (SMILES): O=C(O)c1cnn(-c2ccc(-c3ccco3)cn2)c1
InChIKey: UCSJUVJWOHZWMS-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of EGLN1
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 255.23, ALogP 2.23, HBA 5, HBD 1, PSA 81.15, QED 0.78
Compound (SMILES): CC(O)(CSc1ccccc1)c1cc2cc(C#N)c(C(F)(F)F)cc2[nH]1
InChIKey: SCKKZFNCYSPGLW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]R1881 from rat androgen receptor
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 376.4, ALogP 5.06, HBA 3, HBD 2, PSA 59.81, QED 0.63
Compound (SMILES): CC(O)(CSc1ccc(Cl)cc1)c1cc2cc(C#N)c(C(F)(F)F)cc2[nH]1
InChIKey: RRTYYKXYYLPXBL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]R1881 from rat androgen receptor
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 410.85, ALogP 5.71, HBA 3, HBD 2, PSA 59.81, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(-c3ccoc3)n2)cc1
InChIKey: NDFIMKGGYOQCBV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by ATF2 phosphorylation assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 396.43, ALogP 2.13, HBA 7, HBD 2, PSA 139.08, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(-c3ccc(C(=O)O)s3)n2)cc1
InChIKey: YYZKQTUYOUJSCB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by ATF2 phosphorylation assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 456.51, ALogP 2.3, HBA 8, HBD 3, PSA 163.24, QED 0.51
Compound (SMILES): COCCNc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#N
InChIKey: BLKGCBHORBGPFK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by ATF2 phosphorylation assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 403.46, ALogP 0.93, HBA 8, HBD 3, PSA 147.2, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(NCCN)n2)cc1
InChIKey: ZSPLIVVDDWHVPN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by ATF2 phosphorylation assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 388.45, ALogP 0.24, HBA 8, HBD 4, PSA 163.99, QED 0.52
Compound (SMILES): O=C(O)c1cnn(-c2ccc(-c3cccs3)cn2)c1
InChIKey: RYDAXDIHHGWNOI-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of EGLN1
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 271.3, ALogP 2.69, HBA 5, HBD 1, PSA 68.01, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(-c3ccsc3CO)n2)cc1
InChIKey: WXXPHDFRDIYFEP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by ATF2 phosphorylation assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 442.52, ALogP 2.09, HBA 8, HBD 3, PSA 146.17, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(-c3ccsc3CNCc3ccccc3)n2)cc1
InChIKey: DIRTVMFYFQMXKK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by ATF2 phosphorylation assay
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 531.66, ALogP 3.89, HBA 8, HBD 3, PSA 137.97, QED 0.3
Compound (SMILES): CN(C)CCNc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#N
InChIKey: FRDJNHPTNDWOFL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by ATF2 phosphorylation assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 416.51, ALogP 0.84, HBA 8, HBD 3, PSA 141.21, QED 0.57
Compound (SMILES): C[C@@H](CO)Nc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#N
InChIKey: MXJAKLUXZXAYIC-NSHDSACASA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 179.89 nM (pChEMBL 6.75)
Descriptors: MW 403.46, ALogP 0.66, HBA 8, HBD 4, PSA 158.2, QED 0.52
Compound (SMILES): O=C(O)c1cnn(-c2ccc(-c3cncnc3)cn2)c1
InChIKey: PRYXFFXHHFKQIN-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of EGLN1
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 267.25, ALogP 1.42, HBA 6, HBD 1, PSA 93.79, QED 0.77
Compound (SMILES): COc1ccc(-c2ccc(-n3cc(C(=O)O)cn3)nc2)cc1
InChIKey: MIZVUJCCUVZBTH-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of EGLN1
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 295.3, ALogP 2.64, HBA 5, HBD 1, PSA 77.24, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(-c3cccnc3)n2)cc1
InChIKey: OFVMIXKKOOXFCD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by ATF2 phosphorylation assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 407.46, ALogP 1.93, HBA 7, HBD 2, PSA 138.83, QED 0.66
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(-c3ccncc3)n2)cc1
InChIKey: FAUFFPCPZRRZKT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by ATF2 phosphorylation assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 407.46, ALogP 1.93, HBA 7, HBD 2, PSA 138.83, QED 0.66
Compound (SMILES): C[C@H](CO)Nc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#N
InChIKey: MXJAKLUXZXAYIC-LLVKDONJSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by ATF2 phosphorylation assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 403.46, ALogP 0.66, HBA 8, HBD 4, PSA 158.2, QED 0.52
Compound (SMILES): CC(C)[C@@H](CO)Nc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#N
InChIKey: RMQRIVKQWJAGJF-GOSISDBHSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by ATF2 phosphorylation assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 431.52, ALogP 1.3, HBA 8, HBD 4, PSA 158.2, QED 0.49
Compound (SMILES): CC(C)c1ccc(-c2ccc(-n3cc(C(=O)O)cn3)nc2)cc1
InChIKey: GPMPWWLOCVKUKY-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of EGLN1
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 307.35, ALogP 3.76, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): CC(O)(CSc1ccc(Cl)cc1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: QROGILTVPWKRAM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]R1881 from rat androgen receptor
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 352.29, ALogP 5.47, HBA 2, HBD 2, PSA 36.02, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(-c3cncnc3)n2)cc1
InChIKey: ZOXNMYQEZBOPPT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by ATF2 phosphorylation assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 408.44, ALogP 1.33, HBA 8, HBD 2, PSA 151.72, QED 0.64
Compound (SMILES): C/C=C/c1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#N
InChIKey: MXRSDWOBSNRDKJ-ONEGZZNKSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by ATF2 phosphorylation assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 370.43, ALogP 1.9, HBA 6, HBD 2, PSA 125.94, QED 0.83
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(NC(CO)CO)n2)cc1
InChIKey: MGRDWTIBFYFWSG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by ATF2 phosphorylation assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 419.46, ALogP -0.37, HBA 9, HBD 5, PSA 178.43, QED 0.38
Compound (SMILES): COc1ccccc1-c1ccc(-n2cc(C(=O)O)cn2)nc1
InChIKey: VKDNKHNQPMHRTL-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of EGLN1
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 295.3, ALogP 2.64, HBA 5, HBD 1, PSA 77.24, QED 0.8
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](C=O)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: AQCNMBKWURYSKU-XNRHGJAWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine binding from human kappa opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 402.44, ALogP 3.03, HBA 7, HBD 0, PSA 99.88, QED 0.57
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](c2nnnn2CCC#N)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: WFZKXTVRLRLDDV-BYDLNXCSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine binding from human kappa opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 495.54, ALogP 2.89, HBA 11, HBD 0, PSA 150.2, QED 0.57
Compound (SMILES): C/C=C\c1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#N
InChIKey: MXRSDWOBSNRDKJ-ARJAWSKDSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by ATF2 phosphorylation assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 370.43, ALogP 1.9, HBA 6, HBD 2, PSA 125.94, QED 0.83
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(/C=C/c3ccccc3)n2)cc1
InChIKey: BDHQTRQDQKVEIM-FMIVXFBMSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by ATF2 phosphorylation assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 432.51, ALogP 3.04, HBA 6, HBD 2, PSA 125.94, QED 0.62
Compound (SMILES): COc1cccc(-c2ccc(-n3cc(C(=O)O)cn3)nc2)c1
InChIKey: FXDBZMAFDMRQGD-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of EGLN1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 295.3, ALogP 2.64, HBA 5, HBD 1, PSA 77.24, QED 0.8
Compound (SMILES): CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@H](CC(=O)O)CC3
InChIKey: NXFFJDQHYLNEJK-ZDUSSCGKSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to human DP receptor expressed in HEK293 cells
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 435.9, ALogP 4.39, HBA 4, HBD 1, PSA 76.37, QED 0.64
Compound (SMILES): CC(O)(CSc1ccc(Cl)cc1)c1cc2cc(Cl)c(C(F)(F)F)cc2[nH]1
InChIKey: REAZRCQRIARZBD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]R1881 from rat androgen receptor
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 420.28, ALogP 6.49, HBA 2, HBD 2, PSA 36.02, QED 0.47
Compound (SMILES): COC[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: AXIKMCZDCHTZFL-DNMBFCBBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine binding from human kappa opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 418.49, ALogP 3.47, HBA 7, HBD 0, PSA 92.04, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(/C=C/CCO)n2)cc1
InChIKey: SVYQRMQQKKCGBE-DUXPYHPUSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by ATF2 phosphorylation assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 400.46, ALogP 1.26, HBA 7, HBD 3, PSA 146.17, QED 0.63
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(/C=C/C(=O)O)n2)cc1
InChIKey: AMAYXMZTQTYOQN-VOTSOKGWSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by ATF2 phosphorylation assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 400.42, ALogP 0.97, HBA 7, HBD 3, PSA 163.24, QED 0.6
Compound (SMILES): CC(O)(COC(=O)c1ccc(F)cc1)c1cc2cc(C#N)c(C(F)(F)F)cc2[nH]1
InChIKey: PHESWUZZQVAUSX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]R1881 from rat androgen receptor
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 406.33, ALogP 4.26, HBA 4, HBD 2, PSA 86.11, QED 0.5
Compound (SMILES): CC(O)(CSc1ccc(F)cc1)c1cc2cc(Cl)c(C(F)(F)F)cc2[nH]1
InChIKey: CRPQTBRTHURKII-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]R1881 from rat androgen receptor
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 403.83, ALogP 5.98, HBA 2, HBD 2, PSA 36.02, QED 0.42
Compound (SMILES): CCOC[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: ZISQPRXXZKUUTQ-KPZRBPSZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine binding from human kappa opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 432.51, ALogP 3.86, HBA 7, HBD 0, PSA 92.04, QED 0.65
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(CCC(=O)O)n2)cc1
InChIKey: MFNDCZNQVBAUOS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by ATF2 phosphorylation assay
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 402.43, ALogP 0.89, HBA 7, HBD 3, PSA 163.24, QED 0.61
Compound (SMILES): CC(C)NC(=O)c1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#N
InChIKey: COOCCMZGCSDHLF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by ATF2 phosphorylation assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 415.48, ALogP 1.01, HBA 7, HBD 3, PSA 155.04, QED 0.64
Compound (SMILES): CC(C)(C)[C@H]1CC[C@@H](C(=O)N2CCCC2)N1C(=O)CCCc1ccccc1
InChIKey: ZDSWNXZPDJOCDE-VQTJNVASSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of pig brain POP
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 370.54, ALogP 4.04, HBA 2, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): CC(O)(COC(=O)c1ccccc1)c1cc2cc(C#N)c(C(F)(F)F)cc2[nH]1
InChIKey: IJVUMUNVTIDQHF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]R1881 from rat androgen receptor
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 388.35, ALogP 4.12, HBA 4, HBD 2, PSA 86.11, QED 0.66
Compound (SMILES): CC(O)(COC(=O)c1ccccc1)c1cc2cc(Cl)c(C(F)(F)F)cc2[nH]1
InChIKey: KZMYBGZNCDFJBP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]R1881 from rat androgen receptor
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 397.78, ALogP 4.9, HBA 3, HBD 2, PSA 62.32, QED 0.62
Compound (SMILES): C=CCOC[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: QCUHVOOYKOXPNN-RKFNIUNESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine binding from human kappa opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 444.52, ALogP 4.03, HBA 7, HBD 0, PSA 92.04, QED 0.37
Compound (SMILES): CC(O)(C[S+]([O-])c1ccc(F)cc1)c1cc2cc(Cl)c(C(F)(F)F)cc2[nH]1
InChIKey: GJCXIQFUTFASBU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]R1881 from rat androgen receptor
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 419.83, ALogP 4.99, HBA 2, HBD 2, PSA 59.08, QED 0.46
Compound (SMILES): CC(C)Oc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#N
InChIKey: UDOITUAULPBVSE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by ATF2 phosphorylation assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 388.45, ALogP 1.66, HBA 7, HBD 2, PSA 135.17, QED 0.77
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(OCC3CC3)n2)cc1
InChIKey: KUPWEENZVLBVNM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by ATF2 phosphorylation assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 400.46, ALogP 1.66, HBA 7, HBD 2, PSA 135.17, QED 0.72
Compound (SMILES): CC(O)(COC(=O)c1ccccc1)c1cc2cc([N+](=O)[O-])c(C(F)(F)F)cc2[nH]1
InChIKey: FOLWOILDBKOYKZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]R1881 from rat androgen receptor
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 408.33, ALogP 4.16, HBA 5, HBD 2, PSA 105.46, QED 0.37
Compound (SMILES): CC(O)(COC(=O)c1ccc([N+](=O)[O-])cc1)c1cc2cc([N+](=O)[O-])c(C(F)(F)F)cc2[nH]1
InChIKey: ROTNRZMHONHOIC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]R1881 from rat androgen receptor
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 453.33, ALogP 4.07, HBA 7, HBD 2, PSA 148.6, QED 0.32
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](COCc2ccccc2)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: BSZSVXQCNGDVHP-WGIRTHLLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine binding from human kappa opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 494.58, ALogP 5.04, HBA 7, HBD 0, PSA 92.04, QED 0.52
Compound (SMILES): CC(C)COc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#N
InChIKey: XRHSVYXJHZMCCY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by ATF2 phosphorylation assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 402.48, ALogP 1.9, HBA 7, HBD 2, PSA 135.17, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(OCC3CCCC3)n2)cc1
InChIKey: BTRNKAGATHKDRE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by ATF2 phosphorylation assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 428.51, ALogP 2.44, HBA 7, HBD 2, PSA 135.17, QED 0.69
Compound (SMILES): COc1ccc(C(=O)OCC(C)(O)c2cc3cc([N+](=O)[O-])c(C(F)(F)F)cc3[nH]2)cc1
InChIKey: VQCSZIZZMFKKSC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]R1881 from rat androgen receptor
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 438.36, ALogP 4.17, HBA 6, HBD 2, PSA 114.69, QED 0.34
Compound (SMILES): CN(C)c1ccc(C(=O)OCC(C)(O)c2cc3cc([N+](=O)[O-])c(C(F)(F)F)cc3[nH]2)cc1
InChIKey: UEUMFTIEBCMRIS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]R1881 from rat androgen receptor
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 451.4, ALogP 4.23, HBA 6, HBD 2, PSA 108.7, QED 0.33
Compound (SMILES): CC(=O)OC[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: LNNWPEOCROHIMA-KPZRBPSZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine binding from human kappa opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 446.5, ALogP 3.39, HBA 8, HBD 0, PSA 109.11, QED 0.51
Compound (SMILES): COc1ccc(Oc2nc(C(=O)NCc3ccc(S(C)(=O)=O)cc3)cc(N)c2C#N)cc1
InChIKey: KSOFLDHKAGJBFC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by ATF2 phosphorylation assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 452.49, ALogP 2.67, HBA 8, HBD 2, PSA 144.4, QED 0.56
Compound (SMILES): CC(C)Nc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#N
InChIKey: CTQXMPOHMBPPMC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by ATF2 phosphorylation assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 387.47, ALogP 1.69, HBA 7, HBD 3, PSA 137.97, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)OCC(C)(O)c2cc3cc([N+](=O)[O-])c(C(F)(F)F)cc3[nH]2)cc1
InChIKey: RUDACOGRWLRASZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]R1881 from rat androgen receptor
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 422.36, ALogP 4.47, HBA 5, HBD 2, PSA 105.46, QED 0.36
Compound (SMILES): CC(C)(C)c1ccc(C(=O)OCC(C)(O)c2cc3cc([N+](=O)[O-])c(C(F)(F)F)cc3[nH]2)cc1
InChIKey: RCRCQCOQIYUMJI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]R1881 from rat androgen receptor
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 464.44, ALogP 5.46, HBA 5, HBD 2, PSA 105.46, QED 0.3
Compound (SMILES): C=Cc1c(N)cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)nc1OCC
InChIKey: IMJJIEOGAREOEH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by ATF2 phosphorylation assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 375.45, ALogP 2.04, HBA 6, HBD 2, PSA 111.38, QED 0.77
Compound (SMILES): CCOc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1/C=C/c1ccccc1
InChIKey: VMUQBCNONOPITB-SDNWHVSQSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by ATF2 phosphorylation assay
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 451.55, ALogP 3.57, HBA 6, HBD 2, PSA 111.38, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(NC3CC3)n2)cc1
InChIKey: GXUIBOOECUSGTA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by ATF2 phosphorylation assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 385.45, ALogP 1.44, HBA 7, HBD 3, PSA 137.97, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(NC3CCC3)n2)cc1
InChIKey: VTTJSUDCCDBRRF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by ATF2 phosphorylation assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 399.48, ALogP 1.83, HBA 7, HBD 3, PSA 137.97, QED 0.67
Compound (SMILES): O=C(O)C[C@H]1CCc2c1n(Cc1ccc(Cl)cc1)c1c(Br)cc(F)cc21
InChIKey: XSQAICBCYIFUQS-GFCCVEGCSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to human DP receptor expressed in HEK293 cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 436.71, ALogP 5.75, HBA 2, HBD 1, PSA 42.23, QED 0.57
Compound (SMILES): CC(O)(COC(=O)c1ccc(-c2ccccc2)cc1)c1cc2cc([N+](=O)[O-])c(C(F)(F)F)cc2[nH]1
InChIKey: IEOYVMKWYPHESZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]R1881 from rat androgen receptor
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 484.43, ALogP 5.83, HBA 5, HBD 2, PSA 105.46, QED 0.2
Compound (SMILES): CC(O)(COC(=O)c1ccc(Cl)cc1)c1cc2cc([N+](=O)[O-])c(C(F)(F)F)cc2[nH]1
InChIKey: WGRABUXUJKSSCM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]R1881 from rat androgen receptor
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 442.78, ALogP 4.81, HBA 5, HBD 2, PSA 105.46, QED 0.33
Compound (SMILES): CCOc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1/C=C/C(C)(C)C
InChIKey: FOQUDYNARPVZJA-VAWYXSNFSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by ATF2 phosphorylation assay
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 431.56, ALogP 3.46, HBA 6, HBD 2, PSA 111.38, QED 0.69
Compound (SMILES): CCOc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1/C=C/C#N
InChIKey: JIYYYSRFLXRKAB-SNAWJCMRSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by ATF2 phosphorylation assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 400.46, ALogP 1.93, HBA 7, HBD 2, PSA 135.17, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(NC3CCCC3)n2)cc1
InChIKey: XVIMTHVVBGUFCB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by ATF2 phosphorylation assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 413.5, ALogP 2.22, HBA 7, HBD 3, PSA 137.97, QED 0.66
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(NCc3ccccc3)n2)cc1
InChIKey: VAJRHRUFUYYXBH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by ATF2 phosphorylation assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 435.51, ALogP 2.48, HBA 7, HBD 3, PSA 137.97, QED 0.52
Compound (SMILES): CC(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3
InChIKey: YYAWOSLKARYYMV-CQSZACIVSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to human DP receptor expressed in HEK293 cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 399.85, ALogP 5.19, HBA 3, HBD 1, PSA 59.3, QED 0.6
Compound (SMILES): CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3
InChIKey: NXFFJDQHYLNEJK-CYBMUJFWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.9, ALogP 4.39, HBA 4, HBD 1, PSA 76.37, QED 0.64
Compound (SMILES): O=C(O)CNC(=O)c1ccccn1
InChIKey: MNYZGNSHBPLAFN-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of EGLN1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 180.16, ALogP -0.1, HBA 3, HBD 2, PSA 79.29, QED 0.68
Compound (SMILES): CC(O)(COC(=O)c1cccc(Cl)c1)c1cc2cc([N+](=O)[O-])c(C(F)(F)F)cc2[nH]1
InChIKey: FSEJLIRZPRZRPN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]R1881 from rat androgen receptor
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 442.78, ALogP 4.81, HBA 5, HBD 2, PSA 105.46, QED 0.33
Compound (SMILES): CC(O)(COC(=O)c1ccccc1Cl)c1cc2cc([N+](=O)[O-])c(C(F)(F)F)cc2[nH]1
InChIKey: OWRRKBQZSKHHBI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]R1881 from rat androgen receptor
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 442.78, ALogP 4.81, HBA 5, HBD 2, PSA 105.46, QED 0.33
Compound (SMILES): C#C/C=C/c1c(N)cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)nc1OCC
InChIKey: MMMOSWYLESPINL-VOTSOKGWSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by ATF2 phosphorylation assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 399.47, ALogP 2.04, HBA 6, HBD 2, PSA 111.38, QED 0.69
Compound (SMILES): CCOc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C(N)=O
InChIKey: HNFUPQXIBABEIU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by ATF2 phosphorylation assay
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 392.44, ALogP 0.49, HBA 7, HBD 3, PSA 154.47, QED 0.62
Compound (SMILES): Cc1ccccc1COC(=O)N1CCC(CNc2ncccn2)CC1
InChIKey: GDVNQKVCHGCMOM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H](E)-N1-(2-methoxybenzyl)cinnamamidine from human NR2B expressed in Ltk- cells
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 340.43, ALogP 3.25, HBA 5, HBD 1, PSA 67.35, QED 0.9
Compound (SMILES): Cc1cccc(COC(=O)N2CCC(CNc3ncccn3)CC2)c1
InChIKey: PYDQZBCLRFOBEW-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H](E)-N1-(2-methoxybenzyl)cinnamamidine from human NR2B expressed in Ltk- cells
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 340.43, ALogP 3.25, HBA 5, HBD 1, PSA 67.35, QED 0.9
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](COC(=O)c2ccc(Br)cc2)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: RCUXYQHALUHPCU-FJVUIBOGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine binding from human kappa opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 587.46, ALogP 5.45, HBA 8, HBD 0, PSA 109.11, QED 0.34
Compound (SMILES): CC(O)(CSc1ccccc1)c1cc2cc(Cl)c(C(F)(F)F)cc2[nH]1
InChIKey: RLJKPVISBORIIO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]R1881 from rat androgen receptor
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 385.84, ALogP 5.84, HBA 2, HBD 2, PSA 36.02, QED 0.55
Compound (SMILES): C=C1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)CCC=C(C)[C@@H]21
InChIKey: UHODXTMZSDNATP-COMQUAJESA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibition of Escherichia coli K12 Mur A in presence of UNAG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 232.32, ALogP 3.24, HBA 2, HBD 0, PSA 26.3, QED 0.36
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](COC(=O)Cc2ccccc2)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: CZMPEUNASXGPIM-MZVJIUFZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine binding from human kappa opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 522.59, ALogP 4.61, HBA 8, HBD 0, PSA 109.11, QED 0.4
Compound (SMILES): CC(O)(CSc1ccccc1Cl)c1cc2cc(Cl)c(C(F)(F)F)cc2[nH]1
InChIKey: SJCZTOXZMFFQNG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]R1881 from rat androgen receptor
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 420.28, ALogP 6.49, HBA 2, HBD 2, PSA 36.02, QED 0.47
Compound (SMILES): CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2ccsc2[nH]1
InChIKey: DCXIUFCQYPGTGL-HNNXBMFYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of recombinant human liver GPa by multienzyme coupled assay
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 341.44, ALogP 2.66, HBA 3, HBD 2, PSA 65.2, QED 0.75
Compound (SMILES): Cc1ccc(COC(=O)N2CCC(CNc3ncccn3)CC2)cc1
InChIKey: IQBMPJYFQVSHLG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H](E)-N1-(2-methoxybenzyl)cinnamamidine from human NR2B expressed in Ltk- cells
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 340.43, ALogP 3.25, HBA 5, HBD 1, PSA 67.35, QED 0.9
Compound (SMILES): CCc1ccc(COC(=O)N2CCC(CNc3ncccn3)CC2)cc1
InChIKey: ILUNVYWPNLVBNV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H](E)-N1-(2-methoxybenzyl)cinnamamidine from human NR2B expressed in Ltk- cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 354.45, ALogP 3.5, HBA 5, HBD 1, PSA 67.35, QED 0.86
Compound (SMILES): CC(O)(CSc1ccc(Cl)c(Cl)c1)c1cc2cc(Cl)c(C(F)(F)F)cc2[nH]1
InChIKey: HZIAGMGEVJWTHO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]R1881 from rat androgen receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 454.73, ALogP 7.15, HBA 2, HBD 2, PSA 36.02, QED 0.41
Compound (SMILES): C/C=C/C(=O)OC[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: RFMVSRWZQVBQLR-ASKCGUHFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine binding from human kappa opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 472.53, ALogP 3.95, HBA 8, HBD 0, PSA 109.11, QED 0.36
Compound (SMILES): CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(Cl)sc2[nH]1
InChIKey: XGJZYPPFLZIHDO-AWEZNQCLSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of recombinant human liver GPa by multienzyme coupled assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 375.88, ALogP 3.31, HBA 3, HBD 2, PSA 65.2, QED 0.72
Compound (SMILES): CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(Br)sc2[nH]1
InChIKey: BFZZYLQHBURUCO-AWEZNQCLSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of recombinant human liver GPa by multienzyme coupled assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 420.33, ALogP 3.42, HBA 3, HBD 2, PSA 65.2, QED 0.66
Compound (SMILES): CC(C)c1ccc(COC(=O)N2CCC(CNc3ncccn3)CC2)cc1
InChIKey: NGWMXPZOCKINOT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H](E)-N1-(2-methoxybenzyl)cinnamamidine from human NR2B expressed in Ltk- cells
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 368.48, ALogP 4.06, HBA 5, HBD 1, PSA 67.35, QED 0.83