lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1ccc(Oc2ccccc2)cc1
InChIKey: JDYIMYZYEPQLHV-RTWAWAEBSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity at human GPR40 expressed HEK293 cells assessed as effect on intracellular calcium concentration by FLIPR assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 373.41, ALogP 4.47, HBA 3, HBD 1, PSA 66.84, QED 0.73
Compound (SMILES): O=C(O)[C@@H]1c2ccccc2C(=O)N(CC2CC2)[C@H]1c1ccc(Oc2ccccc2)cc1
InChIKey: ORMHNVLLLLNTLA-RPWUZVMVSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity at human GPR40 expressed HEK293 cells assessed as effect on intracellular calcium concentration by FLIPR assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 413.47, ALogP 5.25, HBA 3, HBD 1, PSA 66.84, QED 0.6
Compound (SMILES): CCS(=O)(=O)N1CCC(Oc2cc3cnccc3cc2-c2ccccc2)CC1
InChIKey: LXDUUNAXJVWSJS-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of His-tagged IKKalpha
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 396.51, ALogP 4.09, HBA 4, HBD 0, PSA 59.5, QED 0.65
Compound (SMILES): CCS(=O)(=O)N1CCC(Oc2cc3cnccc3cc2-c2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: ICOAELXCFDABQX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of His-tagged IKKalpha
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 475.59, ALogP 2.74, HBA 6, HBD 1, PSA 119.66, QED 0.59
Compound (SMILES): c1cc2ccc(OC3CCNCC3)cc2cn1
InChIKey: AFBRTRAWQSXGHM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of His-tagged IKKalpha
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 228.29, ALogP 2.37, HBA 3, HBD 1, PSA 34.15, QED 0.86
Compound (SMILES): c1ccc(-c2cc3ccncc3cc2OC2CCCNC2)cc1
InChIKey: QRYICOPVFJOJAO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of His-tagged IKKalpha
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 304.39, ALogP 4.03, HBA 3, HBD 1, PSA 34.15, QED 0.79
Compound (SMILES): c1ccc(-c2cc3ccncc3cc2OCC2CCCNC2)cc1
InChIKey: IGEXQLRNXKQBQI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of His-tagged IKKalpha
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 318.42, ALogP 4.28, HBA 3, HBD 1, PSA 34.15, QED 0.78
Compound (SMILES): COC[C@H](NC(=O)c1cc(OC)no1)C(=O)N[C@@H](COC)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: FXLGKDDPGGUZMS-GVRJUGSUSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of chymotrypsin-like activity of LMP7 immunoproteasome by proteasome active site ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 498.53, ALogP -0.55, HBA 10, HBD 3, PSA 170.62, QED 0.27
Compound (SMILES): COC[C@H](NC(=O)c1cc(OC)no1)C(=O)N[C@@H](COC)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: KEQXNGHAMBTTQH-VQIKXDESSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of chymotrypsin-like activity of LMP7 immunoproteasome by proteasome active site ELISA
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 532.55, ALogP -0.36, HBA 10, HBD 3, PSA 170.62, QED 0.26
Compound (SMILES): COC[C@H](NC(=O)c1cnc(C)o1)C(=O)N[C@@H](COC)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: GSQSDPQTQIFAKP-FENNVDPPSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of chymotrypsin-like activity of LMP7 immunoproteasome by proteasome active site ELISA
Measurement: IC50 = 784 nM (pChEMBL 6.110000133514404)
Descriptors: MW 482.53, ALogP -0.25, HBA 9, HBD 3, PSA 161.39, QED 0.3
Compound (SMILES): COC[C@H](NC(=O)c1cnc(C)o1)C(=O)N[C@@H](COC)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: YBRLWCAANYYCPW-WSZYKNRRSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of chymotrypsin-like activity of LMP7 immunoproteasome by proteasome active site ELISA
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 516.55, ALogP -0.06, HBA 9, HBD 3, PSA 161.39, QED 0.29
Compound (SMILES): CCCOC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O
InChIKey: NJKDMEJQXHMOJP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from GST-fused human PPARalpha expressed in Escherichia coli BL21 cells
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 465.57, ALogP 5.91, HBA 6, HBD 1, PSA 81.79, QED 0.3
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(OCC(C)C)C(=O)O)c2sccc12
InChIKey: KQXDPYDFFKAXBV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from GST-fused human PPARalpha expressed in Escherichia coli BL21 cells
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 479.6, ALogP 6.15, HBA 6, HBD 1, PSA 81.79, QED 0.28
Compound (SMILES): CCCCCCOC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O
InChIKey: WPDWUPQOYHNKGO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from GST-fused human PPARalpha expressed in Escherichia coli BL21 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 507.65, ALogP 7.08, HBA 6, HBD 1, PSA 81.79, QED 0.18
Compound (SMILES): COc1ccccc1-c1nc(CCOc2ccc(CC(OC)C(=O)O)c3sccc23)c(C)o1
InChIKey: FTOIHKCLBGVEEC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from GST-fused human PPARalpha expressed in Escherichia coli BL21 cells
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 467.54, ALogP 5.14, HBA 7, HBD 1, PSA 91.02, QED 0.35
Compound (SMILES): CC(C)N1CCOc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O
InChIKey: ICKXKXNHQRHUMS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 416.31, ALogP 5.09, HBA 4, HBD 0, PSA 47.36, QED 0.6
Compound (SMILES): O=C1c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2OCCN1CC(F)(F)F
InChIKey: KKPYTUCEBYOWNU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 456.25, ALogP 5.24, HBA 4, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): CC(F)(F)CN1CCOc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O
InChIKey: FJMQJSUOOGOWBD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 452.29, ALogP 5.34, HBA 4, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): CCC(F)(F)CN1CCOc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O
InChIKey: LRZXYARISQFUKT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 466.32, ALogP 5.73, HBA 4, HBD 0, PSA 47.36, QED 0.48
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c(-c3cnc(OC)cc3C)c(C)nn12
InChIKey: JNAMLMNOTORVAX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyro-rat/human CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 400.48, ALogP 2.22, HBA 9, HBD 0, PSA 86.9, QED 0.54
Compound (SMILES): CCN(CC)c1nc(C)nc2c(-c3cnc(OC)cc3C)c(C)nn12
InChIKey: YTZLEEJJGBEVHZ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyro-rat/human CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 340.43, ALogP 2.97, HBA 7, HBD 0, PSA 68.44, QED 0.71
Compound (SMILES): CCC(CC)Nc1nc(C)nc2c(-c3cnc(OC)cc3C)c(C)nn12
InChIKey: RTFPOLXCJDSSSV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyro-rat/human CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 354.46, ALogP 3.72, HBA 7, HBD 1, PSA 77.23, QED 0.73
Compound (SMILES): CCC(CC)Nc1nc(C)nc2c(-c3ccc(OC)nc3C)c(C)nn12
InChIKey: SDJGTRXAWVZJTG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyro-rat/human CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 354.46, ALogP 3.72, HBA 7, HBD 1, PSA 77.23, QED 0.73
Compound (SMILES): CC[C@@H](C)Nc1nc(C)nc2c(-c3ccc(OC)nc3C)c(C)nn12
InChIKey: LBWQSAZEYIZZCE-SNVBAGLBSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of ovine [125-I]-CRF from human CRF1 receptor expressed in CHO cell membranes preincubated for 1 hr followed by [125I]-CRF addition measured after 1 hr by liquid scintillation counting method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 340.43, ALogP 3.33, HBA 7, HBD 1, PSA 77.23, QED 0.77
Compound (SMILES): CCCN(CC1CC1)c1nc(C)nc2c(-c3ccc(OC)nc3C)c(C)nn12
InChIKey: UYEQBGXUECRUJS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyro-rat/human CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 380.5, ALogP 3.75, HBA 7, HBD 0, PSA 68.44, QED 0.62
Compound (SMILES): CCN(C)c1nc(C)nc2c(-c3ccc(OC)nc3C)c(C)nn12
InChIKey: CKXYYCLFMSXQGO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyro-rat/human CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 81.6 nM (pChEMBL 7.090000152587891)
Descriptors: MW 326.4, ALogP 2.58, HBA 7, HBD 0, PSA 68.44, QED 0.73
Compound (SMILES): CCCN(C)c1nc(C)nc2c(-c3ccc(OC)nc3C)c(C)nn12
InChIKey: DIKAKISKKJNCKD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyro-rat/human CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 340.43, ALogP 2.97, HBA 7, HBD 0, PSA 68.44, QED 0.71
Compound (SMILES): CCCCN(C)c1nc(C)nc2c(-c3ccc(OC)nc3C)c(C)nn12
InChIKey: ZABHSAVWAYGPIN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyro-rat/human CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 354.46, ALogP 3.36, HBA 7, HBD 0, PSA 68.44, QED 0.68
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c(-c3ccc(OC)nc3C)c(C)nn12
InChIKey: RCCNMPPWUPAUOX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyro-rat/human CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 368.49, ALogP 3.75, HBA 7, HBD 0, PSA 68.44, QED 0.63
Compound (SMILES): COc1ccc(-c2c(C#N)c(N)c(C#N)c(SC)c2-c2ccccc2)cc1
InChIKey: RVUCJYRMFMUDJP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 371.47, ALogP 5.08, HBA 5, HBD 1, PSA 82.83, QED 0.51
Compound (SMILES): COc1ccc(-c2c(C#N)c(N)c(C#N)c(SC)c2-c2ccc(F)cc2)c(OC)c1
InChIKey: GKUSWJBFDJZBGE-UHFFFAOYSA-N
Target: Glucose-6-phosphatase catalytic subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35575
Assay: Inhibition of glucose-6-phosphatase
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 419.48, ALogP 5.22, HBA 6, HBD 1, PSA 92.06, QED 0.45
Compound (SMILES): COc1ccc(-c2c(C#N)c(N)c(C#N)c(SC)c2-c2ccc(OC)cc2)cc1
InChIKey: AMBKYDPIBLVIEK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 401.49, ALogP 5.09, HBA 6, HBD 1, PSA 92.06, QED 0.47
Compound (SMILES): O=C(NCC1(c2ncccc2F)CCN(S(=O)(=O)c2cccnc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: ZPNPSZYIFSSROO-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in human JAR cells after 3 hrs by scintillation counting
Measurement: IC50 = 11.55 nM (pChEMBL 7.940000057220459)
Descriptors: MW 523.42, ALogP 4.08, HBA 5, HBD 1, PSA 92.26, QED 0.53
Compound (SMILES): COc1cc2c(Nc3nc(C(=O)Nc4ccccc4)cs3)ncnc2cc1OCCCN1CCOCC1
InChIKey: RIBFZRWGJCKRQH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 520.62, ALogP 4.19, HBA 10, HBD 2, PSA 110.73, QED 0.3
Compound (SMILES): COc1cc2c(Nc3ccc(C(=O)Nc4ccccc4)s3)ncnc2cc1OCCCN1CCOCC1
InChIKey: RPSFIQJOUUTWRS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 519.63, ALogP 4.8, HBA 9, HBD 2, PSA 97.84, QED 0.29
Compound (SMILES): COc1cc2c(Nc3ncc(C(=O)Nc4ccccc4)s3)ncnc2cc1OCCCN1CCOCC1
InChIKey: ROGHHIGHHTZCFT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 520.62, ALogP 4.19, HBA 10, HBD 2, PSA 110.73, QED 0.3
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2ncc3ccc(C(=O)O)cc32)cc1
InChIKey: YXHHWRVUZXTNSR-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2 in human platelets assessed as arachidonic acid release
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 422.53, ALogP 5.29, HBA 5, HBD 1, PSA 81.42, QED 0.38
Compound (SMILES): Cc1ccnc(S)n1
InChIKey: BVPHXTUEZOQIBS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: Ki = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 126.18, ALogP 1.07, HBA 3, HBD 1, PSA 25.78, QED 0.42
Compound (SMILES): CC(C)Nc1nccc(-c2c[nH]nc2-c2ccc(Cl)cc2)n1
InChIKey: XGDOIYPBCVRKPZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 313.79, ALogP 4.01, HBA 4, HBD 2, PSA 66.49, QED 0.76
Compound (SMILES): Clc1ccc(-c2n[nH]cc2-c2ccnc(NC3CC3)n2)cc1
InChIKey: MADKYDDGPHTDEP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 311.78, ALogP 3.76, HBA 4, HBD 2, PSA 66.49, QED 0.77
Compound (SMILES): Clc1ccc(-c2n[nH]cc2-c2ccnc(NC3CCCCC3)n2)cc1
InChIKey: SBOKOJHOEHDGDX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 353.86, ALogP 4.93, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): CCCCS(=O)(=O)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIKey: RTBIUWWOCOJLOR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1R in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.84, ALogP 5.67, HBA 5, HBD 1, PSA 81.06, QED 0.45
Compound (SMILES): Cc1c(C(=O)NS(=O)(=O)c2ccccc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: ZIKGWIZLJJKYLA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1R in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 520.83, ALogP 5.93, HBA 5, HBD 1, PSA 81.06, QED 0.35
Compound (SMILES): Cc1c(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: KGDFJHQJKHJLDC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1R in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 555.27, ALogP 6.58, HBA 5, HBD 1, PSA 81.06, QED 0.3
Compound (SMILES): O=C1OCCN1Cc1ccc(OCC2CCCCC2)cc1
InChIKey: HLYURPQZLYFESS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at mGluR2 expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 289.38, ALogP 3.6, HBA 3, HBD 0, PSA 38.77, QED 0.83
Compound (SMILES): O=C1OCCCN1Cc1ccc(OCc2cccnc2)cc1
InChIKey: BOIQVJFQCXUXEE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at mGluR2 expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.34, ALogP 3, HBA 4, HBD 0, PSA 51.66, QED 0.85
Compound (SMILES): CC1CN(Cc2ccc(OC3CCOCC3)cc2)C(=O)O1
InChIKey: YJAILWGTJCSUIS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at mGluR2 expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.35, ALogP 2.59, HBA 4, HBD 0, PSA 48, QED 0.86
Compound (SMILES): CC(Oc1ccc(CN2C[C@@H](C)OC2=O)cc1)C1CCCCC1
InChIKey: AZJQUEMFTHBOCO-GICMACPYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at mGluR2 expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 317.43, ALogP 4.37, HBA 3, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): C[C@@H]1CN(Cc2ccc(CN(C)C3CCCCC3)cc2)C(=O)O1
InChIKey: QWIVGAUUAQPHOA-OAHLLOKOSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at mGluR2 expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.44, ALogP 3.79, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): CC(c1ccc(CN2C[C@@H](C)OC2=O)cc1)N1CCCCC1
InChIKey: JQNPPGYUOXGPAM-GICMACPYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at mGluR2 expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.42, ALogP 3.57, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): O=C(NN1CCCCC1)c1ccc2c(c1)N=C(C1CCCCC1)c1ccccc1C2
InChIKey: PNWOBHWOLVJEMY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at CB1 receptor assessed as repression of basal receptor activity by mammalian cell-based receptor selection and amplification technology method
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 401.55, ALogP 5.42, HBA 3, HBD 1, PSA 44.7, QED 0.75
Compound (SMILES): O=C(NN1CCCCC1)c1ccc2c(c1)N=C(C1CCCCC1)c1ccccc1O2
InChIKey: ADFHQICRWQKWMA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at CB1 receptor assessed as repression of basal receptor activity by mammalian cell-based receptor selection and amplification technology method
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 403.53, ALogP 5.62, HBA 4, HBD 1, PSA 53.93, QED 0.72
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1ccc2c(c1)N=C(c1ccc(F)cc1)c1ccccc1N2
InChIKey: XTGSCSZZBNLRAO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at CB1 receptor assessed as repression of basal receptor activity by mammalian cell-based receptor selection and amplification technology method
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 439.47, ALogP 6.12, HBA 3, HBD 2, PSA 53.49, QED 0.35
Compound (SMILES): O=C(NCc1cccc(Cl)c1)c1ccc2c(c1)N=C(c1ccc(F)cc1)c1ccccc1[S+]2[O-]
InChIKey: IHRGFTKXMQQGTE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at CB1 receptor assessed as repression of basal receptor activity by mammalian cell-based receptor selection and amplification technology method
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 488.97, ALogP 6.06, HBA 3, HBD 1, PSA 64.52, QED 0.35
Compound (SMILES): CCCN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1ccc(Cl)c(Cl)c1
InChIKey: ZRMZQPOTHINNRQ-SJORKVTESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity at human GPR40 expressed HEK293 cells assessed as effect on intracellular calcium concentration by FLIPR assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 378.26, ALogP 4.77, HBA 2, HBD 1, PSA 57.61, QED 0.83
Compound (SMILES): CCCN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1cccc(Cl)c1
InChIKey: SBJUUKQEPULACO-SJORKVTESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity at human GPR40 expressed HEK293 cells assessed as effect on intracellular calcium concentration by FLIPR assay
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 343.81, ALogP 4.12, HBA 2, HBD 1, PSA 57.61, QED 0.91
Compound (SMILES): CCCN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1cc2ccccc2o1
InChIKey: XGUTZVCDZRFSRE-MOPGFXCFSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity at human GPR40 expressed HEK293 cells assessed as effect on intracellular calcium concentration by FLIPR assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 349.39, ALogP 4.21, HBA 3, HBD 1, PSA 70.75, QED 0.77
Compound (SMILES): CC[C@H](C)CN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1ccc(Cl)c(Cl)c1
InChIKey: FCUZYJPQVKCVEM-RQUSPXKASA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity at human GPR40 expressed HEK293 cells assessed as effect on intracellular calcium concentration by FLIPR assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 406.31, ALogP 5.4, HBA 2, HBD 1, PSA 57.61, QED 0.72
Compound (SMILES): CCC(CC)CN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1ccc(Cl)c(Cl)c1
InChIKey: PTAKLRIQLXIQFJ-UXHICEINSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity at human GPR40 expressed HEK293 cells assessed as effect on intracellular calcium concentration by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 420.34, ALogP 5.79, HBA 2, HBD 1, PSA 57.61, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc3ccncc3cc2OC2CCCNC2)cc1
InChIKey: FPCOVWJHQJRSNW-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of His-tagged IKKalpha
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.47, ALogP 2.68, HBA 5, HBD 2, PSA 94.31, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc3ccncc3cc2OCC2CCCNC2)cc1
InChIKey: YYCVMZMWSRQJQI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of His-tagged IKKalpha
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 397.5, ALogP 2.93, HBA 5, HBD 2, PSA 94.31, QED 0.69
Compound (SMILES): c1ccc(-c2cc3ccncc3cc2OCC2CCNCC2)cc1
InChIKey: HVZZXNMTJQUHLM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of His-tagged IKKalpha
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 318.42, ALogP 4.28, HBA 3, HBD 1, PSA 34.15, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc3ccncc3cc2OCC2CCNCC2)cc1
InChIKey: FXFIQQYBRIHTQJ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of His-tagged IKKalpha
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 397.5, ALogP 2.93, HBA 5, HBD 2, PSA 94.31, QED 0.69
Compound (SMILES): CN(C)CCCS(=O)(=O)N1CCC(COc2cc3cnccc3cc2-c2ccccc2)CC1
InChIKey: GDUODBBMCQZPOW-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of His-tagged IKKalpha
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 467.64, ALogP 4.27, HBA 5, HBD 0, PSA 62.74, QED 0.47
Compound (SMILES): Nc1ncnc2c1nc(/C=C/C(=O)O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: SBBSCAYENDNGQT-NEXNPINMSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.29, ALogP -1.88, HBA 10, HBD 5, PSA 176.84, QED 0.4
Compound (SMILES): Nc1ncnc2c1nc(CCC(=O)O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: DKEJVYPKNIICAP-MSTPSEHLSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.31, ALogP -1.96, HBA 10, HBD 5, PSA 176.84, QED 0.41
Compound (SMILES): Nc1ncnc2c1nc(NCC(=O)O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: ZWFZUVWDUUVZPW-TZQXKBMNSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.3, ALogP -2.48, HBA 11, HBD 6, PSA 188.87, QED 0.34
Compound (SMILES): Nc1ncnc2c1nc(NCCC(=O)O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: WKQMAXXUTUEAKM-JJNLEZRASA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.32, ALogP -2.09, HBA 11, HBD 6, PSA 188.87, QED 0.33
Compound (SMILES): Nc1ncnc2c1nc(NCP(=O)(O)O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: LLVDGBAWSZIMKD-KQYNXXCUSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.27, ALogP -2.43, HBA 11, HBD 7, PSA 209.1, QED 0.27
Compound (SMILES): COC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccccc12)C(=O)O
InChIKey: HPYPAVJBAFUABQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from GST-fused human PPARalpha expressed in Escherichia coli BL21 cells
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 431.49, ALogP 5.07, HBA 5, HBD 1, PSA 81.79, QED 0.4
Compound (SMILES): CCOC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccccc12)C(=O)O
InChIKey: ONHGGZJYRMVQKP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from GST-fused human PPARgamma expressed in Escherichia coli BL21 cells by scintillation proximity assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 445.52, ALogP 5.46, HBA 5, HBD 1, PSA 81.79, QED 0.35
Compound (SMILES): CCCOC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccccc12)C(=O)O
InChIKey: DVIBSRAWYQNSOH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from GST-fused human PPARalpha expressed in Escherichia coli BL21 cells
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 459.54, ALogP 5.85, HBA 5, HBD 1, PSA 81.79, QED 0.3
Compound (SMILES): COC(Cc1ccc(OCCc2nc(-c3ccccc3C)oc2C)c2ccccc12)C(=O)O
InChIKey: MFISYCAZXGRLHH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from GST-fused human PPARalpha expressed in Escherichia coli BL21 cells
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 445.52, ALogP 5.38, HBA 5, HBD 1, PSA 81.79, QED 0.37
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(-c2ccccc2)cc1
InChIKey: MUVPBAIVOHJDOC-VBKFSLOCSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of ubiquinone binding site of Plasmodium falciparum dihydroorotate dehydrogenase
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 278.31, ALogP 3.65, HBA 3, HBD 2, PSA 73.12, QED 0.51
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(-c2ccccc2Cl)cc1Cl
InChIKey: KEZXIYKJTYTGOO-RAXLEYEMSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of ubiquinone binding site of Plasmodium falciparum dihydroorotate dehydrogenase
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 347.2, ALogP 4.95, HBA 3, HBD 2, PSA 73.12, QED 0.47
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(-c2ccccc2Cl)cc1C(F)(F)F
InChIKey: LDZRXBOVXHDXDV-RAXLEYEMSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of ubiquinone binding site of Plasmodium falciparum dihydroorotate dehydrogenase
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 380.75, ALogP 5.32, HBA 3, HBD 2, PSA 73.12, QED 0.43
Compound (SMILES): COc1ccccc1-c1ccc(NC(=O)/C(C#N)=C(/C)O)c(Cl)c1
InChIKey: YUDQXOMZBLEWBH-KAMYIIQDSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of ubiquinone binding site of Plasmodium falciparum dihydroorotate dehydrogenase
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 342.78, ALogP 4.31, HBA 4, HBD 2, PSA 82.35, QED 0.49
Compound (SMILES): CCCCN(CCC)c1nc(C)nc2c(-c3ccc(OC)nc3C)c(C)nn12
InChIKey: VXDDKEREKUNKHR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyro-rat/human CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 382.51, ALogP 4.14, HBA 7, HBD 0, PSA 68.44, QED 0.58
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c(-c3ccc(OC)cc3)c(C)nn12
InChIKey: AATALYIJLBSKKQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr0-ovine CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 11.52 nM (pChEMBL 7.940000057220459)
Descriptors: MW 385.47, ALogP 2.52, HBA 8, HBD 0, PSA 74.01, QED 0.56
Compound (SMILES): CCOCC(COCC)Nc1nc(C)nc2c(-c3ccc(OC)cc3C)c(C)nn12
InChIKey: NELHKMHPHBYGTL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr0-ovine CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 19.34 nM (pChEMBL 7.710000038146973)
Descriptors: MW 413.52, ALogP 3.58, HBA 8, HBD 1, PSA 82.8, QED 0.54
Compound (SMILES): COc1ccc(-c2c(C)nn3c(NC4CCC4)nc(C)nc23)c(C)c1
InChIKey: VDYJDYWYRXWPTL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr0-ovine CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 24.64 nM (pChEMBL 7.610000133514404)
Descriptors: MW 337.43, ALogP 3.69, HBA 6, HBD 1, PSA 64.34, QED 0.79
Compound (SMILES): CCC(CC)Nc1nc(C)nc2c(-c3c(C)cc(OC)cc3OC)c(C)nn12
InChIKey: XVLUMDJLLNUQIW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr0-ovine CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 383.5, ALogP 4.33, HBA 7, HBD 1, PSA 73.57, QED 0.65
Compound (SMILES): CC[C@H](C)Nc1nc(C)nc2c(-c3c(C)cc(OC)cc3OC)c(C)nn12
InChIKey: OGTPHDYRZSEDNM-LBPRGKRZSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr0-ovine CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 369.47, ALogP 3.94, HBA 7, HBD 1, PSA 73.57, QED 0.71
Compound (SMILES): O=C1CC(c2ccccc2O)Oc2ccc(O)cc21
InChIKey: JMSUEPQZGKBECJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 256.26, ALogP 2.8, HBA 4, HBD 2, PSA 66.76, QED 0.82
Compound (SMILES): Cn1cc(S(=O)(=O)N2CC(CNC(=O)c3ccc(Cl)cc3Cl)(c3ncccc3F)C2)cn1
InChIKey: UHWRJPPBIZCUDS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in human JAR cells after 3 hrs by scintillation counting
Measurement: IC50 = 2.95 nM (pChEMBL 8.529999732971191)
Descriptors: MW 498.37, ALogP 2.63, HBA 6, HBD 1, PSA 97.19, QED 0.56
Compound (SMILES): Cn1cc(S(=O)(=O)N2CCC(CNC(=O)c3ccc(Cl)cc3Cl)(CC3CC3)CC2)cn1
InChIKey: VGOWICADPNPHLJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in human JAR cells after 3 hrs by scintillation counting
Measurement: IC50 = 10.35 nM (pChEMBL 7.989999771118164)
Descriptors: MW 485.44, ALogP 3.73, HBA 5, HBD 1, PSA 84.3, QED 0.65
Compound (SMILES): Cn1cc(S(=O)(=O)N2CC(CNC(=O)c3ccc(Cl)cc3Cl)(CC3CC3)C2)cn1
InChIKey: PAZQYGNDJMYHAW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in human JAR cells after 3 hrs by scintillation counting
Measurement: IC50 = 3.62 nM (pChEMBL 8.4399995803833)
Descriptors: MW 457.38, ALogP 2.95, HBA 5, HBD 1, PSA 84.3, QED 0.69
Compound (SMILES): Cn1cc(S(=O)(=O)N2CC(CNC(=O)c3ccc(Cl)cc3Cl)(CC3CC3)C2)nn1
InChIKey: IYNMTJSUKWRHRL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in human JAR cells after 3 hrs by scintillation counting
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 458.37, ALogP 2.34, HBA 6, HBD 1, PSA 97.19, QED 0.69
Compound (SMILES): COc1cc2c(Nc3ncc(CC(=O)Nc4ccccc4)s3)ncnc2cc1OCCCN1CCOCC1
InChIKey: JMKSPIHWHMYVFU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 534.64, ALogP 4.12, HBA 10, HBD 2, PSA 110.73, QED 0.27
Compound (SMILES): C[C@H](CC(=O)O)Nc1nccc(-c2c[nH]nc2-c2ccc(Cl)cc2)n1
InChIKey: CSAMMUYXHPLXKP-SNVBAGLBSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: Ki = 315 nM (pChEMBL 6.5)
Descriptors: MW 357.8, ALogP 3.46, HBA 5, HBD 3, PSA 103.79, QED 0.62
Compound (SMILES): Clc1ccc(-c2n[nH]cc2-c2ccnc(NC3CCCC3)n2)cc1
InChIKey: PXJCEFGMIBFUGI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 339.83, ALogP 4.54, HBA 4, HBD 2, PSA 66.49, QED 0.73
Compound (SMILES): CN1CCC(Nc2nccc(-c3c[nH]nc3-c3ccc(Cl)cc3)n2)CC1
InChIKey: WDJDECALDSDVRM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: Ki = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 368.87, ALogP 3.69, HBA 5, HBD 2, PSA 69.73, QED 0.73
Compound (SMILES): CC(C)Nc1nccc(-c2cn[nH]c2)n1
InChIKey: KWYLRPHAYNZDPL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: Ki = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 203.25, ALogP 1.69, HBA 4, HBD 2, PSA 66.49, QED 0.8
Compound (SMILES): CC(C)Nc1nccc(-c2c[nH]nc2C2CCCCO2)n1
InChIKey: KERUCRORJGZBIT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: Ki = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 287.37, ALogP 2.93, HBA 5, HBD 2, PSA 75.72, QED 0.9
Compound (SMILES): CC(C)Nc1nccc(-c2c[nH]nc2C2CCCOC2)n1
InChIKey: GTRPPGMPULGRCP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 287.37, ALogP 2.58, HBA 5, HBD 2, PSA 75.72, QED 0.9
Compound (SMILES): Cc1c(C(=O)NS(=O)(=O)c2cccc(Cl)c2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: PUFQSOCIAONPBL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1R in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 555.27, ALogP 6.58, HBA 5, HBD 1, PSA 81.06, QED 0.3
Compound (SMILES): Cc1c(C(=O)NS(=O)(=O)c2ccc(F)cc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: LJAOXTWJANMKLV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1R in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 538.82, ALogP 6.07, HBA 5, HBD 1, PSA 81.06, QED 0.33
Compound (SMILES): Cc1c(C(=O)NS(=O)(=O)c2cccc(F)c2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: YZDKDZHKGHEUQH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1R in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.82, ALogP 6.07, HBA 5, HBD 1, PSA 81.06, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)cc1
InChIKey: PHMDRMNQCMJNMG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1R in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.85, ALogP 6.24, HBA 5, HBD 1, PSA 81.06, QED 0.33
Compound (SMILES): CC(Oc1ccc(CN2C[C@@H](C)OC2=O)cn1)C1CCCCC1
InChIKey: MFRCOQXLJGTTAZ-KWCCSABGSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at mGluR2 expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 318.42, ALogP 3.77, HBA 4, HBD 0, PSA 51.66, QED 0.83
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3ccccc3)cc2)C(=O)O1
InChIKey: HZXACHZTSSHLKG-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at mGluR2 expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 267.33, ALogP 3.69, HBA 2, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3ccccc3F)cc2)C(=O)O1
InChIKey: QVHVTNVJYFZGTK-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at mGluR2 expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 285.32, ALogP 3.83, HBA 2, HBD 0, PSA 29.54, QED 0.86
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3cccc(F)c3)cc2)C(=O)O1
InChIKey: FXQIFFKELAHIAO-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at mGluR2 expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 285.32, ALogP 3.83, HBA 2, HBD 0, PSA 29.54, QED 0.86
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3ccc(F)cc3)cc2)C(=O)O1
InChIKey: PNWVKPYOOCOTSW-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at mGluR2 expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 285.32, ALogP 3.83, HBA 2, HBD 0, PSA 29.54, QED 0.86
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3ccccc3Cl)cc2)C(=O)O1
InChIKey: KHPSUGOOQYLHAO-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at mGluR2 expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 301.77, ALogP 4.35, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): O=C(NCc1cccc(Cl)c1)c1ccc2c(c1)N=C(c1ccc(F)cc1)c1ccccc1S2(=O)=O
InChIKey: FQLLYPCXVKECKS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at CB1 receptor assessed as repression of basal receptor activity by mammalian cell-based receptor selection and amplification technology method
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 504.97, ALogP 5.72, HBA 4, HBD 1, PSA 75.6, QED 0.34
Compound (SMILES): C[C@@H](O)CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2CC[C@@H]1c1cccc(OC(F)(F)F)c1
InChIKey: NIOYNELQFBUKHR-WAIKUNEKSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human plasma derived CETP
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 511.46, ALogP 7.03, HBA 4, HBD 1, PSA 41.93, QED 0.36
Compound (SMILES): O[C@@H](CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2CC[C@@H]1c1cccc(OC(F)(F)F)c1)C(F)(F)F
InChIKey: CMOJRCASVGGDKQ-GGAORHGYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human plasma derived CETP
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 565.43, ALogP 7.57, HBA 4, HBD 1, PSA 41.93, QED 0.31
Compound (SMILES): O[C@H](CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2CC[C@@H]1c1cccc(OC(F)(F)F)c1)C(F)(F)F
InChIKey: CMOJRCASVGGDKQ-FYYLOGMGSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human plasma derived CETP
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 565.43, ALogP 7.57, HBA 4, HBD 1, PSA 41.93, QED 0.31
Compound (SMILES): CCC(CC)CN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1nc2ccccc2s1
InChIKey: AMECZIMRCNITSJ-WOJBJXKFSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity at human GPR40 expressed HEK293 cells assessed as effect on intracellular calcium concentration by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 408.52, ALogP 5.1, HBA 4, HBD 1, PSA 70.5, QED 0.62
Compound (SMILES): CC[C@H](C)CN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1cc2ccccc2o1
InChIKey: PVDAZALKKARTGW-DLPLYFIVSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity at human GPR40 expressed HEK293 cells assessed as effect on intracellular calcium concentration by FLIPR assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 377.44, ALogP 4.84, HBA 3, HBD 1, PSA 70.75, QED 0.69
Compound (SMILES): Cc1c(OCc2ccccc2)cccc1N1CCNCC1
InChIKey: LLKMJMQVKKJDAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 282.39, ALogP 2.98, HBA 3, HBD 1, PSA 24.5, QED 0.93
Compound (SMILES): Cc1c(OCc2cccc(F)c2)cccc1N1CCNCC1
InChIKey: OCBDZACGCYLWIA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 300.38, ALogP 3.12, HBA 3, HBD 1, PSA 24.5, QED 0.94
Compound (SMILES): CCS(=O)(=O)N1CCC(COc2cc3cnccc3cc2-c2ccccc2)CC1
InChIKey: FACNLZWWUQUMDA-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of His-tagged IKKalpha
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.54, ALogP 4.34, HBA 4, HBD 0, PSA 59.5, QED 0.61
Compound (SMILES): c1ccc(-c2cc3ccncc3cc2OCc2cccnc2)cc1
InChIKey: GICYSARMNVCHON-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of His-tagged IKKalpha
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.37, ALogP 4.88, HBA 3, HBD 0, PSA 35.01, QED 0.54
Compound (SMILES): c1ccc(-c2cc3ccncc3cc2OCc2ccncc2)cc1
InChIKey: UZVSTTJNFDYTPV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of His-tagged IKKalpha
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.37, ALogP 4.88, HBA 3, HBD 0, PSA 35.01, QED 0.54