lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2cccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc23)cc1F
InChIKey: OOOZOACKEXWXQJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by HRTF
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 497.53, ALogP 4.61, HBA 9, HBD 1, PSA 90.22, QED 0.36
Compound (SMILES): c1cc(-c2nccs2)c2nc(Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)ncc2c1
InChIKey: RQUGSKZRACGFFU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by HRTF
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 456.54, ALogP 3.91, HBA 10, HBD 1, PSA 93.88, QED 0.43
Compound (SMILES): c1ccc(-c2cccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc23)cc1
InChIKey: BILUVSXSPJVCMC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by HRTF
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 449.52, ALogP 4.46, HBA 8, HBD 1, PSA 80.99, QED 0.42
Compound (SMILES): COc1ccc(-c2cccc3cnc(Nc4ccc(-n5cnc(C)n5)cc4)nc23)cc1F
InChIKey: NCUDSKLYBDQTIW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by HRTF
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 426.46, ALogP 5.08, HBA 7, HBD 1, PSA 77.75, QED 0.42
Compound (SMILES): Cc1ncn(-c2ccc(Nc3ncc4cccc(-c5nccs5)c4n3)cc2)n1
InChIKey: BMPQHQFIJBXIOA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by HRTF
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 385.46, ALogP 4.39, HBA 8, HBD 1, PSA 81.41, QED 0.49
Compound (SMILES): COc1ccc(-c2cccc3cnc(Nc4ccc(-n5cnc(-c6ccccn6)n5)cc4)nc23)cc1F
InChIKey: PXUXFHCHDUJREO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by HRTF
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 489.51, ALogP 5.83, HBA 8, HBD 1, PSA 90.64, QED 0.31
Compound (SMILES): Cc1ccc(-c2cccc3cnc(Nc4ccc(-n5cnc(C)n5)cc4)nc23)cn1
InChIKey: GUEKGHGNEKDOMS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by HRTF
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 393.45, ALogP 4.63, HBA 7, HBD 1, PSA 81.41, QED 0.48
Compound (SMILES): Cc1ccc(-c2cccc3cnc(Nc4ccc5c(c4)OCO5)nc23)cn1
InChIKey: FUDMBWNGRHHUHL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by HRTF
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 356.39, ALogP 4.47, HBA 6, HBD 1, PSA 69.16, QED 0.58
Compound (SMILES): Cc1ccc(-c2cccc3cnc(Nc4ccc(F)cc4)nc23)cn1
InChIKey: CVTJYTULQRZSLP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by HRTF
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 330.37, ALogP 4.88, HBA 4, HBD 1, PSA 50.7, QED 0.58
Compound (SMILES): Cc1ccc(-c2cccc3cnc(Nc4ccc(C(=O)N5CCOCC5)cc4)nc23)cn1
InChIKey: ZDRGZZRLUUCRMU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by HRTF
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 425.49, ALogP 4.22, HBA 6, HBD 1, PSA 80.24, QED 0.53
Compound (SMILES): Cc1ccc(-c2cccc3cnc(NC4CCC(O)CC4)nc23)cn1
InChIKey: GGSIOFMZSJTMMB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by HRTF
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 334.42, ALogP 3.72, HBA 5, HBD 2, PSA 70.93, QED 0.76
Compound (SMILES): Cc1ccc(-c2cccc3cnc(N[C@H]4CC[C@@H](C(=O)N5CCCC5)CC4)nc23)cn1
InChIKey: YYDXTCLVCUQGMO-RVWIWJKTSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by HRTF
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 415.54, ALogP 4.59, HBA 5, HBD 1, PSA 71.01, QED 0.67
Compound (SMILES): Cn1cc(-c2ccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc3c2Cl)cn1
InChIKey: GIIITGYQMLZQJE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by HRTF
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 487.96, ALogP 3.84, HBA 10, HBD 1, PSA 98.81, QED 0.4
Compound (SMILES): CC(C)n1cc(-c2ccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc3c2Cl)cn1
InChIKey: PYFMPAWBPVAOQN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by HRTF
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 516.01, ALogP 4.89, HBA 10, HBD 1, PSA 98.81, QED 0.34
Compound (SMILES): Cc1c(-c2cnn(C)c2)ccc2cnc(Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)nc12
InChIKey: LYOQNNXXHVGLRC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by HRTF
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 467.54, ALogP 3.5, HBA 10, HBD 1, PSA 98.81, QED 0.42
Compound (SMILES): Cn1cc(-c2ccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc3c2C(F)(F)F)cn1
InChIKey: POQRXQWWFZULIY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by HRTF
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 521.51, ALogP 4.21, HBA 10, HBD 1, PSA 98.81, QED 0.37
Compound (SMILES): Cn1cc(-c2ccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc3c2C2CC2)cn1
InChIKey: SVIZILSXAQTEQC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by HRTF
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 493.58, ALogP 4.07, HBA 10, HBD 1, PSA 98.81, QED 0.38
Compound (SMILES): Cn1cc(-c2ccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc3c2-c2cnn(C)c2)cn1
InChIKey: YSXBDGQITSROHI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by HRTF
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 533.6, ALogP 3.59, HBA 12, HBD 1, PSA 116.63, QED 0.34
Compound (SMILES): Cn1cc(-c2ccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc3c2-c2ccccc2)cn1
InChIKey: CEANXNAMUUCBQK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by HRTF
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 529.61, ALogP 4.86, HBA 10, HBD 1, PSA 98.81, QED 0.33
Compound (SMILES): COc1c(-c2cnn(C)c2)ccc2cnc(Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)nc12
InChIKey: XNLNCNYXYAAOEA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by HRTF
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 483.54, ALogP 3.2, HBA 11, HBD 1, PSA 108.04, QED 0.39
Compound (SMILES): CN1CCc2nc(C(=O)NCCNC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: VULNWQDRFRZTIR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S2222 chromogenic substrate by spectrophotometric analysis
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 417.92, ALogP 2.43, HBA 5, HBD 3, PSA 90.12, QED 0.56
Compound (SMILES): CN1CCc2nc(C(=O)NCCN(C)C(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: HOPWNJVGURQHHP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S2222 chromogenic substrate by spectrophotometric analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 431.95, ALogP 2.77, HBA 5, HBD 2, PSA 81.33, QED 0.65
Compound (SMILES): CN1CCc2nc(C(=O)N(C)CCNC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: BJSJYLSPAYJWFH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S2222 chromogenic substrate by spectrophotometric analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 431.95, ALogP 2.77, HBA 5, HBD 2, PSA 81.33, QED 0.65
Compound (SMILES): CN1CCc2nc(C(=O)N(C)CCN(C)C(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: VYTMQGPGIQIBLL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S2222 chromogenic substrate by spectrophotometric analysis
Measurement: IC50 = 3945 nM (pChEMBL 5.400000095367432)
Descriptors: MW 445.98, ALogP 3.11, HBA 5, HBD 1, PSA 72.54, QED 0.65
Compound (SMILES): COC(=O)C[C@@H](CNC(=O)c1cc2cc(Cl)ccc2[nH]1)NC(=O)c1nc2c(s1)CN(C)CC2
InChIKey: XYDMMYMWZLPNBU-AWEZNQCLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S2222 chromogenic substrate by spectrophotometric analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 489.99, ALogP 2.36, HBA 7, HBD 3, PSA 116.42, QED 0.44
Compound (SMILES): CN1CCc2nc(C(=O)N[C@H](CNC(=O)c3cc4cc(Cl)ccc4[nH]3)CC(=O)O)sc2C1
InChIKey: XXWCGOJZFTXPAB-ZDUSSCGKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S2222 chromogenic substrate by spectrophotometric analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 475.96, ALogP 2.27, HBA 6, HBD 4, PSA 127.42, QED 0.41
Compound (SMILES): CN1CCc2nc(C(=O)N[C@H](CNC(=O)c3cc4cc(Cl)ccc4[nH]3)CC(=O)N(C)C)sc2C1
InChIKey: UDLKCFIWPXJMNA-HNNXBMFYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S2222 chromogenic substrate by spectrophotometric analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 503.03, ALogP 2.27, HBA 6, HBD 3, PSA 110.43, QED 0.46
Compound (SMILES): COC(=O)C[C@H](CNC(=O)c1cc2cc(Cl)ccc2[nH]1)NC(=O)c1nc2c(s1)CN(C)CC2
InChIKey: XYDMMYMWZLPNBU-CQSZACIVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S2222 chromogenic substrate by spectrophotometric analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 489.99, ALogP 2.36, HBA 7, HBD 3, PSA 116.42, QED 0.44
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H](CNC(=O)c3cc4cc(Cl)ccc4[nH]3)CC(=O)O)sc2C1
InChIKey: XXWCGOJZFTXPAB-CYBMUJFWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S2222 chromogenic substrate by spectrophotometric analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 475.96, ALogP 2.27, HBA 6, HBD 4, PSA 127.42, QED 0.41
Compound (SMILES): COC(=O)C[C@@H](CNC(=O)c1nc2c(s1)CN(C)CC2)NC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: GPHPYSJHXVURFD-AWEZNQCLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S2222 chromogenic substrate by spectrophotometric analysis
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 489.99, ALogP 2.36, HBA 7, HBD 3, PSA 116.42, QED 0.44
Compound (SMILES): CN1CCc2nc(C(=O)NC[C@H](CC(=O)O)NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: MBXYCGUSMVLQGG-ZDUSSCGKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S2222 chromogenic substrate by spectrophotometric analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 475.96, ALogP 2.27, HBA 6, HBD 4, PSA 127.42, QED 0.41
Compound (SMILES): COC(=O)C[C@H](CNC(=O)c1nc2c(s1)CN(C)CC2)NC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: GPHPYSJHXVURFD-CQSZACIVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S2222 chromogenic substrate by spectrophotometric analysis
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 489.99, ALogP 2.36, HBA 7, HBD 3, PSA 116.42, QED 0.44
Compound (SMILES): CN1CCc2nc(C(=O)NC[C@@H](CC(=O)O)NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: MBXYCGUSMVLQGG-CYBMUJFWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S2222 chromogenic substrate by spectrophotometric analysis
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 475.96, ALogP 2.27, HBA 6, HBD 4, PSA 127.42, QED 0.41
Compound (SMILES): CN1CCc2nc(C(=O)Nc3ccccc3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: HLZHKMHNSZRIOD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S2222 chromogenic substrate by spectrophotometric analysis
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 465.97, ALogP 4.77, HBA 5, HBD 3, PSA 90.12, QED 0.4
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)c(NC(=O)c2nc3c(s2)CN(C)CC3)c1
InChIKey: BTZVEQWJFTWVLA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S2222 chromogenic substrate by spectrophotometric analysis
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 538.03, ALogP 4.95, HBA 7, HBD 3, PSA 116.42, QED 0.3
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2nc3c(s2)CN(C)CC3)c(NC(=O)c2cc3cc(Cl)ccc3[nH]2)c1
InChIKey: GRMSECMBYSJHNU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S2222 chromogenic substrate by spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.03, ALogP 4.95, HBA 7, HBD 3, PSA 116.42, QED 0.3
Compound (SMILES): COC(=O)COc1ccc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)c(NC(=O)c2nc3c(s2)CN(C)CC3)c1
InChIKey: XQJJODKQYCVHTE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S2222 chromogenic substrate by spectrophotometric analysis
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 554.03, ALogP 4.32, HBA 8, HBD 3, PSA 125.65, QED 0.29
Compound (SMILES): COC(=O)COc1ccc(NC(=O)c2nc3c(s2)CN(C)CC3)c(NC(=O)c2cc3cc(Cl)ccc3[nH]2)c1
InChIKey: UFKKZODSBOIHBT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S2222 chromogenic substrate by spectrophotometric analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 554.03, ALogP 4.32, HBA 8, HBD 3, PSA 125.65, QED 0.29
Compound (SMILES): CN1CCc2nc(C(=O)Nc3cc(C(=O)N(C)C)ccc3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: JEVAOYJIHLQDGB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S2222 chromogenic substrate by spectrophotometric analysis
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 537.05, ALogP 4.47, HBA 6, HBD 3, PSA 110.43, QED 0.35
Compound (SMILES): CCCCCCN1CCC2(CCc3ccccc32)CC1.Cl
InChIKey: XVPXBUKHTAEPCV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro for the binding affinity against dopamine receptor D2 by using [3H](-)-sulpiride as radioligand in rat striatum.
Measurement: IC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 271.45, ALogP 4.55, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): COc1ccc(CN2CCC3(CCc4ccccc43)CC2)cc1.Cl
InChIKey: FTRJJOVDAZETHK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro for the binding affinity against dopamine receptor D2 by using [3H](-)-sulpiride as radioligand in rat striatum.
Measurement: IC50 = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 307.44, ALogP 4.18, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CCCCN1CCC2(CCc3ccccc32)CC1.Cl
InChIKey: KTEGXUKOPJSQCN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro for the binding affinity against dopamine receptor D2 by using [3H](-)-sulpiride as radioligand in rat striatum.
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 243.39, ALogP 3.77, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CCCCCC[C@@H](NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)O
InChIKey: SKJOWRKZHPAFFY-DCDHKWOESA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 676.7, ALogP 5.88, HBA 4, HBD 5, PSA 143.63, QED 0.15
Compound (SMILES): CC(=N)NCCCC[C@H](N)C(=O)O.Cl.Cl
InChIKey: OQIBCXRAFAHXMM-KLXURFKVSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: The concentration required for inhibition of Human Neuronal nitric oxide synthase (nNOS)
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 187.24, ALogP 0.16, HBA 3, HBD 4, PSA 99.2, QED 0.27
Compound (SMILES): CCCN(CCC)[C@H]1CCc2ccc3[nH]c(C#N)cc3c2C1
InChIKey: WDDZPZKGLZNGEH-INIZCTEOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]U-86170 from human D2-dopamine receptor expressed in CHO K1 cells
Measurement: Ki = 896 nM (pChEMBL 6.050000190734863)
Descriptors: MW 295.43, ALogP 4.02, HBA 2, HBD 1, PSA 42.82, QED 0.91
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2ccc3[nH]c(C(N)=O)cc3c2C1
InChIKey: AJMVNIXLWRBDLU-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]U-86170 from human D2-dopamine receptor expressed in CHO K1 cells
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 313.45, ALogP 3.25, HBA 2, HBD 2, PSA 62.12, QED 0.86
Compound (SMILES): CCCN(CCCCN1C(=O)CC(C)(C)CC1=O)[C@@H]1CCc2ccc3[nH]c(C(N)=O)cc3c2C1
InChIKey: FBQVSOZYMOLIKP-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]U-86170 from human D2-dopamine receptor expressed in CHO K1 cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 466.63, ALogP 3.79, HBA 4, HBD 2, PSA 99.5, QED 0.43
Compound (SMILES): CCCN(CC1CC1)[C@H]1CCc2ccc3[nH]c(C(N)=O)cc3c2C1
InChIKey: YQWYZWBIKZPITE-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]U-86170 from human D2-dopamine receptor expressed in CHO K1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 325.46, ALogP 3.25, HBA 2, HBD 2, PSA 62.12, QED 0.86
Compound (SMILES): CCCN(CC(C)C)[C@@H]1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: WQCPRDLCQLSJEB-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against cloned mammalian Dopamine receptor D2 expressed in CHO cells using [3H]U-86170 as radioligand
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 312.46, ALogP 4.21, HBA 2, HBD 1, PSA 36.1, QED 0.81
Compound (SMILES): CN(C)[C@@H]1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: POFUCJDEJGFAAC-GFCCVEGCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against cloned mammalian Dopamine receptor D2 expressed in CHO cells using [3H]U-86170 as radioligand
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 242.32, ALogP 2.4, HBA 2, HBD 1, PSA 36.1, QED 0.82
Compound (SMILES): CCCN(CC(C)C)[C@@H]1CCc2ccc3[nH]ccc3c2C1
InChIKey: MWJQJAAIZHSGLU-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against cloned mammalian Dopamine receptor D2 expressed in CHO cells using [3H]U-86170 as radioligand
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 284.45, ALogP 4.39, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): C=CCN1CCc2cccc3c2[C@@H]1Cc1cccc(O)c1-3
InChIKey: AUVXRDCLWMODQH-INIZCTEOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for its ability to inhibit dopamine receptor D2 in rat striatum using [3H]-spiperone
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 277.37, ALogP 3.7, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): COc1ccccc1N1CCN(CC2CN=C3c4ccccc4N=C(SC)N32)CC1
InChIKey: DVYBIZHLZSDANU-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Displacement of [3H]prazosin from Alpha-1B adrenergic receptor of rat liver membrane
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 421.57, ALogP 3.31, HBA 7, HBD 0, PSA 43.67, QED 0.76
Compound (SMILES): CC[C@H]1CN2C(=O)N(C)c3[nH]c(/C=C/c4ccccc4)nc3C2=N1
InChIKey: IRVOHUFHTRNURC-LXKVQUBZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 in rat brain striatal membrane
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 321.38, ALogP 2.99, HBA 3, HBD 1, PSA 64.59, QED 0.94
Compound (SMILES): CC(C)(C)NC[C@@H](O)COc1nsnc1N1CCOCC1
InChIKey: BLJRIMJGRPQVNF-SNVBAGLBSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Beta-2 adrenergic receptor antagonistic activity on guinea pig tracheal chains
Measurement: Kd = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 316.43, ALogP 0.5, HBA 8, HBD 2, PSA 79.74, QED 0.79
Compound (SMILES): Br.CCCN(CCC)[C@@H]1Cc2cccc3nc(O)n(c23)C1
InChIKey: UIVCTAQSQDLCFC-BTQNPOSSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to displace [3H]-DPAT from 5-hydroxytryptamine 1A receptor in homogenates of bovine hippocampus.
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 273.38, ALogP 2.79, HBA 4, HBD 1, PSA 41.29, QED 0.91
Compound (SMILES): CCCN1C(=O)[C@H](NC(=O)Nc2ccc(N3CCC(N4CCCCC4)CC3)cc2)N=C(C2CCCCC2)c2ccccc21
InChIKey: BGQKMAPKUALMFZ-XIFFEERXSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Compound was tested for inhibition against human bradykinin B1 receptor using FLIPR assay
Measurement: IC50 = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 584.81, ALogP 6.42, HBA 5, HBD 2, PSA 80.28, QED 0.39
Compound (SMILES): CCCN1C(=O)[C@H](NC(=O)Nc2ccc(N3CCC(N4CCCCC4)CC3)cc2)N=C(CCc2ccccc2)c2ccccc21
InChIKey: WIYQBPUJBIMONN-DHUJRADRSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Compound was tested for inhibition against human bradykinin B1 receptor using FLIPR assay
Measurement: IC50 = 4.83 nM (pChEMBL 8.319999694824219)
Descriptors: MW 606.82, ALogP 6.47, HBA 5, HBD 2, PSA 80.28, QED 0.29
Compound (SMILES): CCCN1C(=O)[C@H](NC(=O)Nc2ccc(N3CCN(c4ccncc4)CC3)cc2)N=C(C2CCCCC2)c2ccccc21
InChIKey: QLODTSDJKHVWDH-YTTGMZPUSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Compound was tested for inhibition against human bradykinin B1 receptor using FLIPR assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 579.75, ALogP 5.68, HBA 6, HBD 2, PSA 93.17, QED 0.38
Compound (SMILES): CCCN1C(=O)[C@H](NC(=O)Nc2ccc(N3CCC(N4CCCCC4)CC3)cc2)N=C(c2ccc(C)cc2)c2ccccc21
InChIKey: ZOTHFGCMZWDGAH-UMSFTDKQSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Compound was tested for inhibition against human bradykinin B1 receptor using FLIPR assay
Measurement: IC50 = 64.5 nM (pChEMBL 7.190000057220459)
Descriptors: MW 592.79, ALogP 6.19, HBA 5, HBD 2, PSA 80.28, QED 0.34
Compound (SMILES): C1=C(CN2CCOCC2)COc2c1cccc2OC[C@H]1CNCCO1.CS(=O)(=O)O
InChIKey: JDFGAOJLDPTWBF-UNTBIKODSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from rat hippocampus using [3H]8-OH-DPAT as the radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 346.43, ALogP 1.16, HBA 6, HBD 1, PSA 52.19, QED 0.86
Compound (SMILES): CCCN(CCCCN1C(=O)CC(C)(C)CC1=O)[C@@H]1CCc2ccc3[nH]c(C#N)cc3c2C1
InChIKey: KVMRAZYLDHPBOZ-OAQYLSRUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]U-86170 from human D2-dopamine receptor expressed in CHO K1 cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 448.61, ALogP 4.56, HBA 4, HBD 1, PSA 80.2, QED 0.47
Compound (SMILES): CCCN[C@@H]1CCc2ccc3[nH]c(C(N)=O)cc3c2C1
InChIKey: XVRLZUUEOHNLID-LLVKDONJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]U-86170 from human D2-dopamine receptor expressed in CHO K1 cells
Measurement: Ki = 857 nM (pChEMBL 6.070000171661377)
Descriptors: MW 271.36, ALogP 2.12, HBA 2, HBD 3, PSA 70.91, QED 0.8
Compound (SMILES): O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C1NCCCN1CCN1CCN(C2CC(c3ccc(F)cc3)c3cc(F)ccc32)CC1
InChIKey: NJRDXBKVJRWOBQ-SPIKMXEPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptors in rat striatal membranes
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 440.54, ALogP 3.57, HBA 3, HBD 1, PSA 38.82, QED 0.77
Compound (SMILES): O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C1NCCCN1CCN1CCN(C2CC(c3ccc(F)cc3)c3cc(Cl)ccc32)CC1
InChIKey: GCBFGCAOWQFZEN-SPIKMXEPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptors in rat striatal membranes
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 456.99, ALogP 4.09, HBA 3, HBD 1, PSA 38.82, QED 0.74
Compound (SMILES): CC(C)N1CCN(CCN2CCN(C3CC(c4ccc(F)cc4)c4cc(Cl)ccc43)CC2)C1=O.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIKey: IYORGOXMPWDJAV-SPIKMXEPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptors in rat striatal membranes
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 485.05, ALogP 4.82, HBA 3, HBD 0, PSA 30.03, QED 0.59
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c12.[Na+].[Na+].[Na+]
InChIKey: XGOCQHHHWUVGQN-UHFFFAOYSA-K
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of purified HIV-2 reverse transcriptase
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 621.8, ALogP 6, HBA 7, HBD 4, PSA 192.21, QED 0.11
Compound (SMILES): CCN(C)[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.O=C(O)/C=C\C(=O)O
InChIKey: GJZWWIMXGJBWFD-HAEFCHRDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of reuptake of [3H]DA (20 nM) by dopamine transporter
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 320.26, ALogP 5.52, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CN(Cc1ccccc1)[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.O=C(O)/C=C\C(=O)O
InChIKey: COGUASSENRQBTI-KMIIZFTKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity against cloned serotonin human transporter using 40-80 PM [125I]RTI
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 382.33, ALogP 6.7, HBA 1, HBD 0, PSA 3.24, QED 0.49
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCN1CCN(C)CC1.Cl
InChIKey: NGIKZWFLDYXFHS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2 kinase activity at a concentration of 2 uM
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 459.95, ALogP 4.19, HBA 7, HBD 1, PSA 62.75, QED 0.51
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OC/C=C/CN1CCCC1.Cl
InChIKey: GLWMVLJYJDOISA-FXRZFVDSSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2 kinase activity at a concentration of 2 uM
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 442.92, ALogP 5.21, HBA 6, HBD 1, PSA 59.51, QED 0.48
Compound (SMILES): COc1ccc2c3c1OC1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314.O=C(O)/C=C/C(=O)O
InChIKey: SBJYMZFLZDJYDG-SOVXRMODSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Ability to displace [3H]DADL from delta opioid receptor
Measurement: Ki = 6.57 nM (pChEMBL 8.180000305175781)
Descriptors: MW 428.53, ALogP 3.88, HBA 4, HBD 2, PSA 57.72, QED 0.66
Compound (SMILES): CCOP(=O)([O-])N[C@H](C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)NCC(=O)[O-])[C@@H](C)CC.[K+].[K+]
InChIKey: JGKFJJVJDZEWML-WVZYDNCESA-L
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibitory activity against Angiotensin I converting enzyme
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 549.56, ALogP 2.63, HBA 6, HBD 5, PSA 163.29, QED 0.2
Compound (SMILES): CCOP(=O)([O-])N[C@H](C(=O)NC(Cc1ccc(OCc2cc(Cl)cc(Cl)c2)cc1)C(=O)NCC(=O)[O-])[C@@H](C)CC.[K+].[K+]
InChIKey: ACFFQEBRSIWHTE-KVHNJKJUSA-L
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human skin fibroblast Collagenase at pH 7.5
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 618.45, ALogP 3.94, HBA 6, HBD 5, PSA 163.29, QED 0.18
Compound (SMILES): CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Ca+2]
InChIKey: LALFOYNTGMUKGG-BGRFNVSISA-L
Target: ATP-binding cassette sub-family C member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15438
Assay: Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and GSH measured after 10 mins by membrane vesicle transport assay
Measurement: IC50 = 58300 nM (pChEMBL 4.230000019073486)
Descriptors: MW 481.55, ALogP 2.4, HBA 7, HBD 3, PSA 140.92, QED 0.47
Compound (SMILES): COc1ccc(/C=C2/SC(=Nc3ccccc3)NC2=O)cc1
InChIKey: GIIJJSVNYMYHHB-RVDMUPIBSA-N
Target: Mitogen-activated protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25917
Assay: MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 310.38, ALogP 3.59, HBA 4, HBD 1, PSA 50.69, QED 0.88
Compound (SMILES): COc1cc(Nc2ncnc(Nc3cnc4ccccc4c3)n2)cc(OC)c1OC
InChIKey: MTMFBNKTKJENJB-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R auto phosphorylation expressed in mouse NIH-3T3 cells preincubated with compound for 1 hr
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 404.43, ALogP 3.93, HBA 9, HBD 2, PSA 103.31, QED 0.47
Compound (SMILES): COc1cc(Nc2ncnc(Nc3ccc4ccccc4c3)n2)cc(OC)c1OC
InChIKey: QLHPKTYPPJIUFR-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R auto phosphorylation expressed in mouse NIH-3T3 cells preincubated with compound for 1 hr
Measurement: IC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 403.44, ALogP 4.54, HBA 8, HBD 2, PSA 90.42, QED 0.46
Compound (SMILES): COc1cc(Nc2nccc(Nc3cnc4ccccc4c3)n2)cc(OC)c1OC
InChIKey: FHDPQTHZTKXVCW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R auto phosphorylation expressed in mouse NIH-3T3 cells preincubated with compound for 1 hr
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 403.44, ALogP 4.54, HBA 8, HBD 2, PSA 90.42, QED 0.46
Compound (SMILES): COc1cc(Nc2nccc(Nc3ccc4ccccc4c3)n2)cc(OC)c1OC
InChIKey: OQZLCEIUKFMPCK-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R auto phosphorylation expressed in mouse NIH-3T3 cells preincubated with compound for 1 hr
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 402.45, ALogP 5.14, HBA 7, HBD 2, PSA 77.53, QED 0.44
Compound (SMILES): COc1cc(Nc2nccc(Nc3cc4ccccc4nc3C)n2)cc(OC)c1OC
InChIKey: RVAHRFFGUGBBIN-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R auto phosphorylation expressed in mouse NIH-3T3 cells preincubated with compound for 1 hr
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 417.47, ALogP 4.85, HBA 8, HBD 2, PSA 90.42, QED 0.44
Compound (SMILES): COc1cc(Nc2nccc(Nc3cc4ccccc4cn3)n2)cc(OC)c1OC
InChIKey: CWYKWONCBMPHGJ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R auto phosphorylation expressed in mouse NIH-3T3 cells preincubated with compound for 1 hr
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 403.44, ALogP 4.54, HBA 8, HBD 2, PSA 90.42, QED 0.46
Compound (SMILES): COc1cc(Nc2nccc(Nc3ccc4ncccc4c3)n2)cc(OC)c1OC
InChIKey: QZNAGOWOUWHEEI-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R auto phosphorylation expressed in mouse NIH-3T3 cells preincubated with compound for 1 hr
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 403.44, ALogP 4.54, HBA 8, HBD 2, PSA 90.42, QED 0.46
Compound (SMILES): COc1cc(Nc2nccc(Nc3ccc4nccnc4c3)n2)cc(OC)c1OC
InChIKey: KUUPDPUKVLILKM-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R auto phosphorylation expressed in mouse NIH-3T3 cells preincubated with compound for 1 hr
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 404.43, ALogP 3.93, HBA 9, HBD 2, PSA 103.31, QED 0.47
Compound (SMILES): COc1cc(Nc2nccc(Nc3ccc4cn[nH]c4c3)n2)cc(OC)c1OC
InChIKey: SAAKKJZLPDZALH-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R phosphorylation expressed in rat fibroblast cells preincubated with compound for 1 hr
Measurement: IC50 = 9219 nM (pChEMBL 5.039999961853027)
Descriptors: MW 392.42, ALogP 3.87, HBA 8, HBD 3, PSA 106.21, QED 0.44
Compound (SMILES): COc1cc(Nc2nccc(Nc3ccc4[nH]ncc4c3)n2)cc(OC)c1OC
InChIKey: PPZAVOQOWCQKAL-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R auto phosphorylation expressed in mouse NIH-3T3 cells preincubated with compound for 1 hr
Measurement: IC50 = 5121 nM (pChEMBL 5.289999961853027)
Descriptors: MW 392.42, ALogP 3.87, HBA 8, HBD 3, PSA 106.21, QED 0.44
Compound (SMILES): COc1cc(Nc2nccc(Nc3ccc4nc[nH]c4c3)n2)cc(OC)c1OC
InChIKey: WTEXDEQWHXZJPA-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R auto phosphorylation expressed in mouse NIH-3T3 cells preincubated with compound for 1 hr
Measurement: IC50 = 4221 nM (pChEMBL 5.380000114440918)
Descriptors: MW 392.42, ALogP 3.87, HBA 8, HBD 3, PSA 106.21, QED 0.44
Compound (SMILES): COc1cc(Nc2nccc(Nc3ccc4c(c3)NCC4(C)C)n2)cc(OC)c1OC
InChIKey: OKDOKFJQBSOBBG-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R auto phosphorylation expressed in mouse NIH-3T3 cells preincubated with compound for 1 hr
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 421.5, ALogP 4.69, HBA 8, HBD 3, PSA 89.56, QED 0.51
Compound (SMILES): COc1cc(Nc2nccc(Nc3cccc(OC(F)(F)F)c3)n2)cc(OC)c1OC
InChIKey: SHPWXBAPNKIFGS-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 436.39, ALogP 4.89, HBA 8, HBD 2, PSA 86.76, QED 0.52
Compound (SMILES): COc1ccc(Nc2nccc(Nc3cnc4ccccc4c3)n2)cc1OC
InChIKey: KKZHTAYUVGTMSF-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R auto phosphorylation expressed in mouse NIH-3T3 cells preincubated with compound for 1 hr
Measurement: IC50 = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 373.42, ALogP 4.53, HBA 7, HBD 2, PSA 81.19, QED 0.51
Compound (SMILES): COc1cc(Nc2nccc(Nc3cnc4ccccc4c3)n2)cc(OC)c1
InChIKey: WPLNQGXOVZEUGW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R phosphorylation expressed in rat fibroblast cells preincubated with compound for 1 hr
Measurement: IC50 = 6458 nM (pChEMBL 5.190000057220459)
Descriptors: MW 373.42, ALogP 4.53, HBA 7, HBD 2, PSA 81.19, QED 0.51
Compound (SMILES): COc1ccc(Nc2nccc(Nc3cnc4ccccc4c3)n2)cc1
InChIKey: AFGXLUJVZOJZCS-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R auto phosphorylation expressed in mouse NIH-3T3 cells preincubated with compound for 1 hr
Measurement: IC50 = 17383 nM (pChEMBL 4.760000228881836)
Descriptors: MW 343.39, ALogP 4.52, HBA 6, HBD 2, PSA 71.96, QED 0.55
Compound (SMILES): COc1cccc(Nc2nccc(Nc3cnc4ccccc4c3)n2)c1
InChIKey: ABWMYRMKIDRAMI-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R auto phosphorylation expressed in mouse NIH-3T3 cells preincubated with compound for 1 hr
Measurement: IC50 = 1044 nM (pChEMBL 5.980000019073486)
Descriptors: MW 343.39, ALogP 4.52, HBA 6, HBD 2, PSA 71.96, QED 0.55
Compound (SMILES): Clc1cccc(Nc2nccc(Nc3cnc4ccccc4c3)n2)c1
InChIKey: AAHOZWNLWKBWNN-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R auto phosphorylation expressed in mouse NIH-3T3 cells preincubated with compound for 1 hr
Measurement: IC50 = 3377 nM (pChEMBL 5.46999979019165)
Descriptors: MW 347.81, ALogP 5.17, HBA 5, HBD 2, PSA 62.73, QED 0.53
Compound (SMILES): COc1ccc(Nc2nccc(Nc3cnc4ccccc4c3)n2)cc1Cl
InChIKey: SAMIQLMBNZKNQT-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R auto phosphorylation expressed in mouse NIH-3T3 cells preincubated with compound for 1 hr
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 377.84, ALogP 5.17, HBA 6, HBD 2, PSA 71.96, QED 0.5
Compound (SMILES): c1ccc2ncc(Nc3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)cc2c1
InChIKey: XAEYGKWZJMRDKC-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R auto phosphorylation expressed in mouse NIH-3T3 cells preincubated with compound for 1 hr
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 398.47, ALogP 4.35, HBA 7, HBD 2, PSA 75.2, QED 0.52
Compound (SMILES): c1ccc2ncc(Nc3ccnc(Nc4ccc(OCCCN5CCCCC5)cc4)n3)cc2c1
InChIKey: FXDWNCFVVOSWKM-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R auto phosphorylation expressed in mouse NIH-3T3 cells preincubated with compound for 1 hr
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 454.58, ALogP 5.77, HBA 7, HBD 2, PSA 75.2, QED 0.31
Compound (SMILES): COc1cc(Nc2nccc(Nc3cnc4ccccc4c3)n2)ccc1OCCCN1CCCCC1
InChIKey: NCGBXQYGYYRLOV-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R auto phosphorylation expressed in mouse NIH-3T3 cells preincubated with compound for 1 hr
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 484.6, ALogP 5.78, HBA 8, HBD 2, PSA 84.43, QED 0.27
Compound (SMILES): COc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CNC(=O)c2cccc(Cl)c2)cc1
InChIKey: IHXFHHOZRJEQBX-JYFHCDHNSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 by aequorin bioluminescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 509.05, ALogP 5.05, HBA 5, HBD 1, PSA 60.03, QED 0.41
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3cccc(C(N)=O)c3)nc3ccccc32)n1
InChIKey: FZSPKQZLGNEFOS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of AKT at S473
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 360.38, ALogP 1.94, HBA 8, HBD 3, PSA 137.63, QED 0.51
Compound (SMILES): CNC(=O)Nc1ccc(Nc2nc3ccccc3n2-c2nc(C)nc(N)n2)cc1
InChIKey: LYZVYVLSMGRTPB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of AKT at S473
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 389.42, ALogP 2.6, HBA 8, HBD 4, PSA 135.67, QED 0.42
Compound (SMILES): CC(=O)Nc1ccc(Nc2nc3ccccc3n2-c2nc(C)nc(N)n2)cc1
InChIKey: XOVOMIOHGLZGJN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of AKT at S473
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 374.41, ALogP 2.8, HBA 8, HBD 3, PSA 123.64, QED 0.5
Compound (SMILES): CC(=O)Nc1cccc(Nc2nc3ccccc3n2-c2nc(C)nc(N)n2)c1
InChIKey: BZADPNSXDHLYCT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of AKT at S473
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 374.41, ALogP 2.8, HBA 8, HBD 3, PSA 123.64, QED 0.5
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3ccc4cc[nH]c4c3)nc3ccccc32)n1
InChIKey: BFUAMEMDRSZWDZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of AKT at S473
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 356.39, ALogP 3.33, HBA 7, HBD 3, PSA 110.33, QED 0.46
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3ccc4cn[nH]c4c3)nc3ccccc32)n1
InChIKey: GOVRODSIEWESJN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of AKT at S473
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 357.38, ALogP 2.72, HBA 8, HBD 3, PSA 123.22, QED 0.45
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3ccn(C)n3)nc3ccccc32)n1
InChIKey: YGMCOBDMWUYNPQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of AKT at S473
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 321.35, ALogP 1.58, HBA 9, HBD 2, PSA 112.36, QED 0.59
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3ccn(C(F)F)n3)nc3ccccc32)n1
InChIKey: BWVQDRRLGFHKGN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of AKT at S473
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 357.33, ALogP 2.44, HBA 9, HBD 2, PSA 112.36, QED 0.58
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3ccon3)nc3ccccc32)n1
InChIKey: RYMLCKLNKBGUNK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of AKT at S473
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 308.31, ALogP 1.83, HBA 9, HBD 2, PSA 120.57, QED 0.59
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3n[nH]c4ccccc34)nc3ccccc32)n1
InChIKey: FYQVTANPXKLEIP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of AKT at S473
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 357.38, ALogP 2.72, HBA 8, HBD 3, PSA 123.22, QED 0.45
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3cn[nH]c3)nc3ccccc32)n1
InChIKey: BZELSFNDGGUXOC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of AKT at S473
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 307.32, ALogP 1.57, HBA 8, HBD 3, PSA 123.22, QED 0.52
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3ccnn3C)nc3ccccc32)n1
InChIKey: GFRZOOOOSJLVAN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of AKT at S473
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 321.35, ALogP 1.58, HBA 9, HBD 2, PSA 112.36, QED 0.59
Compound (SMILES): CNC(=O)c1ccc(Nc2nc3ccccc3n2-c2nc(C)nc(N)n2)o1
InChIKey: LKZTUGNQRBBSGT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of AKT at S473
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 364.37, ALogP 1.8, HBA 9, HBD 3, PSA 136.78, QED 0.5
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3nc[nH]n3)nc3ccccc32)n1
InChIKey: WKVMHMOLOLXPPL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of AKT at S473
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 308.31, ALogP 0.96, HBA 9, HBD 3, PSA 136.11, QED 0.51
Compound (SMILES): Cc1nc(N)nc(-n2c(NC3CCOCC3)nc3ccccc32)n1
InChIKey: RYLZKJJWQWEHSZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of AKT at S473
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 325.38, ALogP 1.69, HBA 8, HBD 2, PSA 103.77, QED 0.75
Compound (SMILES): CNc1nc(C)nc(-n2c(Nc3cc[nH]n3)nc3ccccc32)n1
InChIKey: QVKFMCDAOONIMX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of AKT at S473
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 321.35, ALogP 2.03, HBA 8, HBD 3, PSA 109.23, QED 0.53
Compound (SMILES): Cc1nc(NCC#N)nc(-n2c(Nc3cc[nH]n3)nc3ccccc32)n1
InChIKey: XPLCDRVACNNQQT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of AKT at S473
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 346.36, ALogP 1.92, HBA 9, HBD 3, PSA 133.02, QED 0.47