lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(-c2nc(-c3ccc(S(C)(=O)=O)cc3)sc2-c2ccnc(NCCc3ccccc3)c2)c1
InChIKey: DTRYLKVJZPTTIX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 525.7, ALogP 6.91, HBA 6, HBD 1, PSA 71.95, QED 0.24
Compound (SMILES): Nc1ccc(/C=C/c2ccc(O)cc2)cc1
InChIKey: HGDVTCNLNRCTHW-OWOJBTEDSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition constant for I-125-IMPY binding to amyloid plaques in Alzheimers disease brain homogenates
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 211.26, ALogP 3.14, HBA 2, HBD 2, PSA 46.25, QED 0.59
Compound (SMILES): COC(=O)c1c(-c2ccccc2)cnnc1-c1ccccc1
InChIKey: HICZHPFZMDTJBP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-1-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 290.32, ALogP 3.6, HBA 4, HBD 0, PSA 52.08, QED 0.69
Compound (SMILES): c1ccc(-c2cnnc(-c3ccccc3)c2)cc1
InChIKey: RTNPJCQBMCRDSE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-1-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 232.29, ALogP 3.81, HBA 2, HBD 0, PSA 25.78, QED 0.67
Compound (SMILES): CN1COc2ccc3ccc(=O)oc3c2C1
InChIKey: QIAXYRFZXNHSJH-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibitory concentration against soybean lipoxygenase upon incubation with sodium linoleate (0.1 mM) at RT
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 217.22, ALogP 1.57, HBA 4, HBD 0, PSA 42.68, QED 0.63
Compound (SMILES): CCc1nc(-c2cccc(C)c2)c(-c2ccnc(NC(=O)CCc3ccccc3)c2)s1
InChIKey: XLMIKSYZFWHWMU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 427.57, ALogP 6.31, HBA 4, HBD 1, PSA 54.88, QED 0.38
Compound (SMILES): Nc1ccc(/C=C/c2ccc(OCC(CO)CF)cc2)cc1
InChIKey: KGYLKTLZDMCQTM-OWOJBTEDSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition constant for I-125-IMPY binding to amyloid plaques in Alzheimers disease brain homogenates
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 301.36, ALogP 3.4, HBA 3, HBD 2, PSA 55.48, QED 0.61
Compound (SMILES): CN(C)c1ccc(/C=C/c2ccc(O)cc2)cc1
InChIKey: HBQOSFXNSGEHIA-ONEGZZNKSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition constant for I-125-IMPY binding to amyloid plaques in Alzheimers disease brain homogenates
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 239.32, ALogP 3.63, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CN(C)c1ccc(/C=C/c2ccc(OCC3COC(C)(C)OC3)cc2)cc1
InChIKey: DAPCVMUQFKTPRT-AATRIKPKSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition constant for I-125-IMPY binding to amyloid plaques in Alzheimers disease brain homogenates
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 367.49, ALogP 4.7, HBA 4, HBD 0, PSA 30.93, QED 0.69
Compound (SMILES): N#Cc1ccccc1-c1cnnc(-c2ccccc2)c1
InChIKey: ARJNDUZQSPLLTL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-3-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 257.3, ALogP 3.68, HBA 3, HBD 0, PSA 49.57, QED 0.7
Compound (SMILES): N#Cc1ccc(-c2cnnc(-c3ccccc3)c2)cc1
InChIKey: YICWHQNQWIQUMG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-1-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 257.3, ALogP 3.68, HBA 3, HBD 0, PSA 49.57, QED 0.7
Compound (SMILES): N#Cc1cccc(-c2cnnc(-c3ccccc3)c2)c1
InChIKey: YIPXEQDLFGBASS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-1-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 257.3, ALogP 3.68, HBA 3, HBD 0, PSA 49.57, QED 0.7
Compound (SMILES): CCc1nc(-c2cccc(C)c2)c(-c2ccnc(NC(=O)c3ccccc3)c2)s1
InChIKey: HEKAIDKUDLCBRU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 399.52, ALogP 6, HBA 4, HBD 1, PSA 54.88, QED 0.45
Compound (SMILES): CCc1nc(-c2cccc(Cl)c2)c(-c2ccnc(NC(=O)c3ccccc3)c2)s1
InChIKey: BGPZLFWCEXPQPC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 419.94, ALogP 6.34, HBA 4, HBD 1, PSA 54.88, QED 0.41
Compound (SMILES): CN(C)c1ccc(/C=C/c2ccc(OCC(CO)CO)cc2)cc1
InChIKey: VHRRJPOHFUXUPA-ONEGZZNKSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition constant for I-125-IMPY binding to amyloid plaques in Alzheimers disease brain homogenates
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 327.42, ALogP 2.9, HBA 4, HBD 2, PSA 52.93, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)OCC(CO)COc2ccc(/C=C/c3ccc(N(C)C)cc3)cc2)cc1
InChIKey: UXQGFXQKLVVBNW-SNAWJCMRSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition constant for I-125-IMPY binding to amyloid plaques in Alzheimers disease brain homogenates
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 497.61, ALogP 4.32, HBA 7, HBD 1, PSA 85.3, QED 0.29
Compound (SMILES): COC(=O)c1sccc1-c1cnnc(-c2ccccc2)c1
InChIKey: OJAJXTQRFLTCMQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-1-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 296.35, ALogP 3.66, HBA 5, HBD 0, PSA 52.08, QED 0.69
Compound (SMILES): c1ccc(-c2cc(-c3cccc(-n4cnnc4)c3)cnn2)cc1
InChIKey: ALSMBMGEQNFGHV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-3-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 299.34, ALogP 3.39, HBA 5, HBD 0, PSA 56.49, QED 0.58
Compound (SMILES): Cn1ncnc1COc1cccc(-c2cnnc(-c3ccccc3)c2)c1
InChIKey: PXCVVFWVLHUINV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-1-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 343.39, ALogP 3.52, HBA 6, HBD 0, PSA 65.72, QED 0.55
Compound (SMILES): CCc1nc(-c2ccccc2)c(-c2ccnc(NC(=O)c3ccccc3)c2)s1
InChIKey: DECZCOPVWLZZLC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 385.49, ALogP 5.69, HBA 4, HBD 1, PSA 54.88, QED 0.48
Compound (SMILES): CCc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)c3ccccc3)c2)s1
InChIKey: ZOFLBKLKRCZRFS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 403.48, ALogP 5.83, HBA 4, HBD 1, PSA 54.88, QED 0.46
Compound (SMILES): CCCCCCCCCCCCCCCCCCOP(=O)([O-])OC1CC[N+](C)(C)CC1
InChIKey: SZFPYBIJACMNJV-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt phosphorylation in human insulin-stimulated A549 cells incubated for 2 hrs prior to insulin-induction measured after 30 mins by ELISA
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 461.67, ALogP 6.99, HBA 4, HBD 0, PSA 58.59, QED 0.11
Compound (SMILES): c1ccc(-c2cc(-c3ccnc(-c4ccncc4)n3)cnn2)cc1
InChIKey: LWWWGLNBPILIGM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-1-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 311.35, ALogP 3.66, HBA 5, HBD 0, PSA 64.45, QED 0.58
Compound (SMILES): O=c1ccc2ccc(O)c(CN3CCCCC3)c2o1
InChIKey: HCOQDCSXZLTSRQ-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibitory concentration against soybean lipoxygenase upon incubation with sodium linoleate (0.1 mM) at RT
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 259.3, ALogP 2.48, HBA 4, HBD 1, PSA 53.68, QED 0.84
Compound (SMILES): N#Cc1cccc(-c2cnnc(-c3ccccc3F)c2)c1
InChIKey: HNKGGOINWLAPIU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-3-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 275.29, ALogP 3.82, HBA 3, HBD 0, PSA 49.57, QED 0.71
Compound (SMILES): CCc1nc(-c2cccc(C(F)(F)F)c2)c(-c2ccnc(NC(=O)c3ccccc3)c2)s1
InChIKey: LQPLVPGSGMDTKQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 453.49, ALogP 6.71, HBA 4, HBD 1, PSA 54.88, QED 0.37
Compound (SMILES): CCc1nc(-c2ccccc2C)c(-c2ccnc(NC(=O)c3ccccc3)c2)s1
InChIKey: QKUFDTLQJRJJPQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 399.52, ALogP 6, HBA 4, HBD 1, PSA 54.88, QED 0.45
Compound (SMILES): CN(C)c1ccc(/C=C/c2ccc(OCC(CO)Cc3ccc(Br)cc3)cc2)cc1
InChIKey: IJMOTQWBQKFAKJ-ONEGZZNKSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition constant for I-125-IMPY binding to amyloid plaques in Alzheimers disease brain homogenates
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 466.42, ALogP 5.92, HBA 3, HBD 1, PSA 32.7, QED 0.4
Compound (SMILES): CNc1ccc(/C=C/c2ccc(O)cc2)cc1
InChIKey: ZWIARAQZLULYPG-NSCUHMNNSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to beta amyloid in human corpse AD brain
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 225.29, ALogP 3.6, HBA 2, HBD 2, PSA 32.26, QED 0.78
Compound (SMILES): Brc1cccc(-c2cnnc(-c3ccccc3)c2)c1
InChIKey: DWEPHBCGVLXMBR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-1-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 311.18, ALogP 4.57, HBA 2, HBD 0, PSA 25.78, QED 0.69
Compound (SMILES): CC(C)Oc1cccc(-c2cnnc(-c3ccccc3)c2)c1
InChIKey: NMCJOUWQNLHBKF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-1-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 290.37, ALogP 4.6, HBA 3, HBD 0, PSA 35.01, QED 0.7
Compound (SMILES): COC(=O)c1cccc(-c2cnnc(-c3ccccc3)c2)c1
InChIKey: UCRLHHOMEJDACY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-3-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 290.32, ALogP 3.6, HBA 4, HBD 0, PSA 52.08, QED 0.69
Compound (SMILES): CCc1nc(-c2ccc(C)cc2)c(-c2ccnc(NC(=O)c3ccccc3)c2)s1
InChIKey: QKMDEAKFYLESLT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 399.52, ALogP 6, HBA 4, HBD 1, PSA 54.88, QED 0.45
Compound (SMILES): CCc1nc(-c2cccc(OC)c2)c(-c2ccnc(NC(=O)c3ccccc3)c2)s1
InChIKey: GNHSVVXDPRZPKA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 415.52, ALogP 5.7, HBA 5, HBD 1, PSA 64.11, QED 0.44
Compound (SMILES): CNc1ccc(/C=C/c2ccc(OCC(CO)CO)cc2)cc1
InChIKey: YUFJTFWICASDKA-NSCUHMNNSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition constant for I-125-IMPY binding to amyloid plaques in Alzheimers disease brain homogenates
Measurement: Ki = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 313.4, ALogP 2.88, HBA 4, HBD 3, PSA 61.72, QED 0.66
Compound (SMILES): CNc1ccc(/C=C/c2ccc(OCC(CO)CF)cc2)cc1
InChIKey: MIAAEZHCLGEOTC-NSCUHMNNSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to Beta amyloid aggregates in Alzheimer's disease patient brain by competitive binding assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 315.39, ALogP 3.86, HBA 3, HBD 2, PSA 41.49, QED 0.73
Compound (SMILES): O=c1ccn(C2CC(F)C(COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1
InChIKey: GJNIPWYJQUGERM-UHFFFAOYSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibitory constant against Plasmodium falciparum deoxyuridine 5'-triphosphate nucleotidohydrolase expressed in Escherichia coli BL21 (DE3) cells
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 472.52, ALogP 4.17, HBA 5, HBD 1, PSA 73.32, QED 0.41
Compound (SMILES): CCc1nc(-c2ccc(OC)cc2)c(-c2ccnc(NC(=O)c3ccccc3)c2)s1
InChIKey: UYXOULQSDIICBV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 415.52, ALogP 5.7, HBA 5, HBD 1, PSA 64.11, QED 0.44
Compound (SMILES): CCC1=C(c2ccc(O)cc2)C(C(=O)O)c2cc(O)ccc21
InChIKey: PNXXOMOIPKFEIY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Transcriptional activation of estrogen receptor alpha in U2OS cell using estrogen-regulated luciferase reporter gene plasmid upon incubation for 20-30 mins at RT
Measurement: EC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 296.32, ALogP 3.6, HBA 3, HBD 3, PSA 77.76, QED 0.81
Compound (SMILES): O=c1ccn(C2CC(F)C(CNC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1
InChIKey: YQCHGQGDXXQRSN-UHFFFAOYSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibitory constant against Plasmodium falciparum deoxyuridine 5'-triphosphate nucleotidohydrolase expressed in Escherichia coli BL21 (DE3) cells
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 471.53, ALogP 3.74, HBA 5, HBD 2, PSA 76.12, QED 0.4
Compound (SMILES): O=c1ccn(C2C=CC(COP(=O)(Oc3ccccc3)Oc3ccccc3)O2)c(=O)[nH]1
InChIKey: WTBYVSFHNKXXGR-UHFFFAOYSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibitory constant against Plasmodium falciparum deoxyuridine 5'-triphosphate nucleotidohydrolase expressed in Escherichia coli BL21 (DE3) cells
Measurement: Ki = 99000 nM (pChEMBL 4)
Descriptors: MW 442.36, ALogP 3.27, HBA 8, HBD 1, PSA 108.85, QED 0.42
Compound (SMILES): Cc1cccc(-c2nc(C)sc2-c2ccnc(NC(=O)c3ccccc3)c2)c1
InChIKey: MJOMJICXDIQFQR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 385.49, ALogP 5.74, HBA 4, HBD 1, PSA 54.88, QED 0.49
Compound (SMILES): CCCc1nc(-c2cccc(C)c2)c(-c2ccnc(NC(=O)c3ccccc3)c2)s1
InChIKey: OFRAIZACHYVYMG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 413.55, ALogP 6.39, HBA 4, HBD 1, PSA 54.88, QED 0.4
Compound (SMILES): CCC1=C(c2ccc(O)cc2)C(C(=O)Nc2ccc(OCCN3CCCCC3)cc2)c2cc(O)ccc21
InChIKey: BDMZTIOJCDWABL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Transcriptional activation of estrogen receptor alpha in U2OS cell using estrogen-regulated luciferase reporter gene plasmid upon incubation for 20-30 mins at RT
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 498.62, ALogP 6.02, HBA 5, HBD 3, PSA 82.03, QED 0.35
Compound (SMILES): NS(=O)(=O)NC(=O)OCC1C=CC(n2ccc(=O)[nH]c2=O)O1
InChIKey: FKWNQAVRCQNIBQ-UHFFFAOYSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibitory constant against Plasmodium falciparum deoxyuridine 5'-triphosphate nucleotidohydrolase expressed in Escherichia coli BL21 (DE3) cells
Measurement: Ki = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 332.29, ALogP -2.08, HBA 8, HBD 3, PSA 162.58, QED 0.53
Compound (SMILES): CCc1nc(-c2cccc(C)c2)c(-c2ccnc(NCc3ccccc3)c2)s1
InChIKey: FMTCKHIVPRUMEG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 385.54, ALogP 6.36, HBA 4, HBD 1, PSA 37.81, QED 0.42
Compound (SMILES): CCc1nc(-c2cccc(C)c2)c(-c2ccnc(NCCc3ccccc3)c2)s1
InChIKey: JTCRXCUZFFTNJZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 399.56, ALogP 6.4, HBA 4, HBD 1, PSA 37.81, QED 0.39
Compound (SMILES): CCC1=C(c2ccc(O)cc2)C(C(=O)Nc2ccc(OCCN(C)C)cc2)c2cc(O)ccc21
InChIKey: IQOBSXIQYZEGIX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Transcriptional activation of estrogen receptor alpha in U2OS cell using estrogen-regulated luciferase reporter gene plasmid upon incubation for 20-30 mins at RT
Measurement: EC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 458.56, ALogP 5.09, HBA 5, HBD 3, PSA 82.03, QED 0.44
Compound (SMILES): CCC1=C(c2ccc(O)cc2)C(C(=O)Nc2ccc(O)cc2)c2cc(O)ccc21
InChIKey: DGTIJKNUGFOLAI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Transcriptional activation of estrogen receptor alpha in U2OS cell using estrogen-regulated luciferase reporter gene plasmid upon incubation for 20-30 mins at RT
Measurement: EC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 387.44, ALogP 4.86, HBA 4, HBD 4, PSA 89.79, QED 0.48
Compound (SMILES): O=C(OCC1C=CC(n2ccc(=O)[nH]c2=O)O1)C12CC3CCCC(C1)C3C2
InChIKey: SKJUKNSINSATBL-UHFFFAOYSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibitory constant against Plasmodium falciparum deoxyuridine 5'-triphosphate nucleotidohydrolase expressed in Escherichia coli BL21 (DE3) cells
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 372.42, ALogP 1.75, HBA 6, HBD 1, PSA 90.39, QED 0.64
Compound (SMILES): CCc1nc(-c2cccc(C)c2)c(-c2ccnc(NCCCc3ccccc3)c2)s1
InChIKey: LSCUBDYJMYVJDU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 413.59, ALogP 6.79, HBA 4, HBD 1, PSA 37.81, QED 0.32
Compound (SMILES): CCc1nc(-c2cccc(C)c2)c(-c2ccnc(N(C)C(=O)c3ccccc3)c2)s1
InChIKey: ISRJBUPUNYJTLS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.55, ALogP 6.02, HBA 4, HBD 0, PSA 46.09, QED 0.4
Compound (SMILES): CC(C)(C)[Si](C)(C)OCC1C=CC(n2ccc(=O)[nH]c2=O)O1
InChIKey: FLRIWZYQDCAULI-UHFFFAOYSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibitory constant against Plasmodium falciparum deoxyuridine 5'-triphosphate nucleotidohydrolase expressed in Escherichia coli BL21 (DE3) cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 324.45
Compound (SMILES): CC(C)(C)[Si](OCC1C=CC(n2ccc(=O)[nH]c2=O)O1)(c1ccccc1)c1ccccc1
InChIKey: IHZUQZWWKIYBME-UHFFFAOYSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibitory constant against Plasmodium falciparum deoxyuridine 5'-triphosphate nucleotidohydrolase expressed in Escherichia coli BL21 (DE3) cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 448.6
Compound (SMILES): CCc1nc(-c2cccc(C)c2)c(-c2ccnc(NC3CCCC3)c2)s1
InChIKey: KRJISXKXXCKOEU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 363.53, ALogP 6.1, HBA 4, HBD 1, PSA 37.81, QED 0.6
Compound (SMILES): CCc1nc(-c2cccc(C)c2)c(-c2ccnc(N3CCCC3)c2)s1
InChIKey: COPUEWHBPUCYBW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 349.5, ALogP 5.34, HBA 4, HBD 0, PSA 29.02, QED 0.64
Compound (SMILES): Oc1ccc(C2=C(c3ccc(OCCN4CCCCC4)cc3)c3ccc(O)cc3C2)cc1
InChIKey: MEFAURHMHWBYCD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonistic activity against estrogen receptor alpha in presence of 0.1 nM estradiol
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 427.54, ALogP 5.48, HBA 4, HBD 2, PSA 52.93, QED 0.55
Compound (SMILES): Oc1ccc(C2=C(c3ccc(F)cc3)c3ccc(O)cc3C2)cc1
InChIKey: VFNJKWBUAUKQIJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Transcriptional activation of estrogen receptor alpha in U2OS cell using estrogen-regulated luciferase reporter gene plasmid upon incubation for 20-30 mins at RT
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 318.35, ALogP 4.75, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): O=c1ccn(C2C=CC(CO[Si](c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1
InChIKey: YYVXCMVFYOLKQG-UHFFFAOYSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibitory constant against Plasmodium falciparum deoxyuridine 5'-triphosphate nucleotidohydrolase expressed in Escherichia coli BL21 (DE3) cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 468.59
Compound (SMILES): Cc1cccc(-c2nc(-c3ccc(S(C)(=O)=O)cc3)sc2-c2ccncc2)c1
InChIKey: WOZKSDHVBUBBLG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 406.53, ALogP 5.25, HBA 5, HBD 0, PSA 59.92, QED 0.46
Compound (SMILES): Cc1cccc(-c2nc(-c3ccc(S(C)(=O)=O)cc3)sc2-c2ccnc(C)c2)c1
InChIKey: YGTCECUHLREAQV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 420.56, ALogP 5.56, HBA 5, HBD 0, PSA 59.92, QED 0.43
Compound (SMILES): Oc1ccc(C2=C(c3ccc(Cl)cc3)c3ccc(O)cc3C2)cc1
InChIKey: KYKWZUMHVAPNQH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Transcriptional activation of estrogen receptor alpha in U2OS cell using estrogen-regulated luciferase reporter gene plasmid upon incubation for 20-30 mins at RT
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 334.8, ALogP 5.27, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): Cc1ccc(C2=C(c3ccc(O)cc3)Cc3cc(O)ccc32)cc1
InChIKey: YIFNILRPNDYIBP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Transcriptional activation of estrogen receptor alpha in U2OS cell using estrogen-regulated luciferase reporter gene plasmid upon incubation for 20-30 mins at RT
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 314.38, ALogP 4.92, HBA 2, HBD 2, PSA 40.46, QED 0.7
Compound (SMILES): O=c1ccn(C2C=CC(COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1
InChIKey: FNGKTILOSNGWLS-UHFFFAOYSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibitory constant against Plasmodium falciparum deoxyuridine 5'-triphosphate nucleotidohydrolase expressed in Escherichia coli BL21 (DE3) cells
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 452.51, ALogP 4, HBA 5, HBD 1, PSA 73.32, QED 0.34
Compound (SMILES): CCC(=O)N(CCCCNC(=N)N)C1CCN(CCc2ccccc2)CC1
InChIKey: SJBFIVYQJGMBKY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards opioid receptor mu 1
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 373.55, ALogP 2.2, HBA 3, HBD 3, PSA 85.45, QED 0.33
Compound (SMILES): Oc1ccc(C2=C(c3ccc(C(F)(F)F)cc3)c3ccc(O)cc3C2)cc1
InChIKey: ABWCAVMWLBXQQF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Transcriptional activation of estrogen receptor alpha in U2OS cell using estrogen-regulated luciferase reporter gene plasmid upon incubation for 20-30 mins at RT
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 368.35, ALogP 5.63, HBA 2, HBD 2, PSA 40.46, QED 0.62
Compound (SMILES): Nc1ccc(C2=C(c3ccc(O)cc3)Cc3cc(O)ccc32)cc1
InChIKey: YVWMSUSLLTXXJV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Transcriptional activation of estrogen receptor alpha in U2OS cell using estrogen-regulated luciferase reporter gene plasmid upon incubation for 20-30 mins at RT
Measurement: EC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 315.37, ALogP 4.2, HBA 3, HBD 3, PSA 66.48, QED 0.62
Compound (SMILES): CCc1nc(-c2cccc(C)c2)c(-c2ccncc2)s1
InChIKey: QUKIIQWKXMTFAE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 280.4, ALogP 4.74, HBA 3, HBD 0, PSA 25.78, QED 0.69
Compound (SMILES): CCc1nc(-c2cccc(C)c2)c(-c2ccnc(C)c2)s1
InChIKey: CCRKECOHESPDCA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 294.42, ALogP 5.05, HBA 3, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): CCc1nc(-c2cccc(C)c2)c(-c2ccnc(F)c2)s1
InChIKey: MZQLXNAHNXDOEL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 298.39, ALogP 4.88, HBA 3, HBD 0, PSA 25.78, QED 0.64
Compound (SMILES): Cc1cccc(-c2nc(-c3ccc(S(C)(=O)=O)cc3)sc2-c2ccnc(NC(=O)c3ccccc3)c2)c1
InChIKey: SCIGNWNFAKREND-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 525.66, ALogP 6.5, HBA 6, HBD 1, PSA 89.02, QED 0.27
Compound (SMILES): O=C(O)c1ccc(C2=C(c3ccc(O)cc3)Cc3cc(O)ccc32)cc1
InChIKey: KERRBGPWKXNBGD-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonistic activity against estrogen receptor beta in presence of 0.1 nM estradiol
Measurement: Ki = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 344.37, ALogP 4.31, HBA 3, HBD 3, PSA 77.76, QED 0.66
Compound (SMILES): Oc1ccc(C2=C(c3ccc(CBr)cc3)c3ccc(O)cc3C2)cc1
InChIKey: DSVUWLXFXMLTDM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Transcriptional activation of estrogen receptor alpha in U2OS cell using estrogen-regulated luciferase reporter gene plasmid upon incubation for 20-30 mins at RT
Measurement: EC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 393.28, ALogP 5.51, HBA 2, HBD 2, PSA 40.46, QED 0.58
Compound (SMILES): CCc1nc(-c2cccc(C)c2)c(-c2ccnc(N)c2)s1
InChIKey: VMHXXKMCQDJJSH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 295.41, ALogP 4.33, HBA 4, HBD 1, PSA 51.8, QED 0.78
Compound (SMILES): CCc1nc(-c2cccc(C)c2)c(-c2ccnc(Cl)c2)s1
InChIKey: RNRMSXZOVRUKJB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 314.84, ALogP 5.4, HBA 3, HBD 0, PSA 25.78, QED 0.61
Compound (SMILES): CCc1nc(-c2cccc(C)c2)c(-c2ccnc(NC(C)=O)c2)s1
InChIKey: IZNYNBDTJRTLTA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 337.45, ALogP 4.7, HBA 4, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): Cc1cccc(-c2nc(-c3ccc(S(C)(=O)=O)cc3)sc2-c2ccnc(NC(=O)Cc3ccccc3)c2)c1
InChIKey: DWRZQPYLTVJMKG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 539.68, ALogP 6.43, HBA 6, HBD 1, PSA 89.02, QED 0.26
Compound (SMILES): NC(=O)c1ccc(C2=C(c3ccc(O)cc3)Cc3cc(O)ccc32)cc1
InChIKey: YMUNHDVCHMLVMN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonistic activity against estrogen receptor alpha in presence of 0.1 nM estradiol
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 343.38, ALogP 3.71, HBA 3, HBD 3, PSA 83.55, QED 0.68
Compound (SMILES): CC(=O)c1ccc(C2=C(c3ccc(O)cc3)Cc3cc(O)ccc32)cc1
InChIKey: HMDBQCJZLHHNQM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonistic activity against estrogen receptor alpha in presence of 0.1 nM estradiol
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 342.39, ALogP 4.82, HBA 3, HBD 2, PSA 57.53, QED 0.67
Compound (SMILES): COCCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(C)c2)cc1
InChIKey: ACOWAIUKUFGHLY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 433.54, ALogP 5.08, HBA 6, HBD 3, PSA 102.16, QED 0.39
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3c(CCCO)sc4ncnc(N)c34)cc2)c1
InChIKey: QFPRMYTURWHCEE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 433.54, ALogP 4.82, HBA 6, HBD 4, PSA 113.16, QED 0.35
Compound (SMILES): CN(C)C[C@H]1C[C@@H]1c1c[nH]c2cc(C#N)ccc12
InChIKey: WFSQIXHBUDPSMK-YPMHNXCESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding inhibition towards human serotonin transporter
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 239.32, ALogP 2.7, HBA 2, HBD 1, PSA 42.82, QED 0.89
Compound (SMILES): CN(C)C[C@H]1C[C@@H]1c1c[nH]c2cccc(C#N)c12
InChIKey: BKQSBMKFNNGLCD-NEPJUHHUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding inhibition towards human serotonin transporter
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 239.32, ALogP 2.7, HBA 2, HBD 1, PSA 42.82, QED 0.89
Compound (SMILES): CN(C)C[C@H]1C[C@@H]1c1c[nH]c2ccc(F)cc12
InChIKey: QZFLFWOTDWFGFO-KOLCDFICSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 232.3, ALogP 2.97, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(-c3c(C)sc4ncnc(N)c34)cc2)c1
InChIKey: VCLBAQNLICMTAB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 374.47, ALogP 4.81, HBA 5, HBD 2, PSA 80.9, QED 0.54
Compound (SMILES): Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2ccccc2Cl)cc1
InChIKey: KSEOVHZSVHYNMT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 409.9, ALogP 5.55, HBA 5, HBD 3, PSA 92.93, QED 0.41
Compound (SMILES): Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(Cl)c2)cc1
InChIKey: BTDHMLNFQMGPGD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 409.9, ALogP 5.55, HBA 5, HBD 3, PSA 92.93, QED 0.41
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3c(CCN(C)C)sc4ncnc(N)c34)cc2)c1
InChIKey: UUEOQZKZFDNZCH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 446.58, ALogP 5, HBA 6, HBD 3, PSA 96.17, QED 0.39
Compound (SMILES): CN(C)C[C@H]1C[C@@H]1c1c[nH]c2c(F)cccc12
InChIKey: VCCPIFXWHLLCQB-KOLCDFICSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding inhibition towards human serotonin transporter
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 232.3, ALogP 2.97, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): CN(C)C[C@H]1C[C@@H]1c1c[nH]c2cc(F)ccc12
InChIKey: JDYWZWHJMGYGFK-SKDRFNHKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding inhibition towards human serotonin transporter
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 232.3, ALogP 2.97, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): CC(C)CNCc1c(O)ccc2ccc(=O)oc12
InChIKey: ACZKCYZJXQFNPK-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibitory concentration against soybean lipoxygenase upon incubation with sodium linoleate (0.1 mM) at RT
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 247.29, ALogP 2.24, HBA 4, HBD 2, PSA 62.47, QED 0.81
Compound (SMILES): Cc1sc2ncnc(N)c2c1-c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIKey: JVYWUXVYOLSSSK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 396.5, ALogP 4.05, HBA 6, HBD 2, PSA 97.97, QED 0.54
Compound (SMILES): Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2ccccc2)cc1
InChIKey: LIEYHNMAMBIXPW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 375.46, ALogP 4.89, HBA 5, HBD 3, PSA 92.93, QED 0.48
Compound (SMILES): Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: PNGAHMAIVIRYPV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 409.9, ALogP 5.55, HBA 5, HBD 3, PSA 92.93, QED 0.41
Compound (SMILES): Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(Br)c2)cc1
InChIKey: VHMGFCASMVCMMO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 454.35, ALogP 5.66, HBA 5, HBD 3, PSA 92.93, QED 0.37
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4ncnc(N)c34)c(F)c2)c1
InChIKey: GWOSGFTZTVFDGQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 393.45, ALogP 5.03, HBA 5, HBD 3, PSA 92.93, QED 0.45
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4ncnc(N)c34)c(Cl)c2)c1
InChIKey: RARJZQNSSRFGEU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 409.9, ALogP 5.55, HBA 5, HBD 3, PSA 92.93, QED 0.41
Compound (SMILES): CN(C)C[C@H]1C[C@@H]1c1c[nH]c2cccc(F)c12
InChIKey: DDBXZYDSZVDTAS-ZJUUUORDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding inhibition towards human serotonin transporter
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 232.3, ALogP 2.97, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): CN(C)C[C@@H]1C[C@@H]1c1c[nH]c2ccc(C#N)cc12
InChIKey: DEMWBYUAYXJYOC-RYUDHWBXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding inhibition towards human serotonin transporter
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 239.32, ALogP 2.7, HBA 2, HBD 1, PSA 42.82, QED 0.89
Compound (SMILES): CN(C)C[C@@H]1C[C@@H]1c1c[nH]c2ccc(F)cc12
InChIKey: QZFLFWOTDWFGFO-ONGXEEELSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding inhibition towards human serotonin transporter
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 232.3, ALogP 2.97, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3c(C)sc4ncnc(N)c34)cc2)c1
InChIKey: UKICZFWMZQMZGK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 389.48, ALogP 5.2, HBA 5, HBD 3, PSA 92.93, QED 0.45
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(-c3c(C)sc4ncnc(N)c34)cc2)c1
InChIKey: RDDOTPKEALTYSN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 374.47, ALogP 4.81, HBA 5, HBD 2, PSA 80.9, QED 0.54
Compound (SMILES): Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2ccc(Br)cc2)cc1
InChIKey: QOKKLGWZLSTDCY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 454.35, ALogP 5.66, HBA 5, HBD 3, PSA 92.93, QED 0.37
Compound (SMILES): COc1cc(NC(=O)Nc2cccc(C)c2)ccc1-c1csc2ncnc(N)c12
InChIKey: AUEDINJRBZYSTK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 405.48, ALogP 4.9, HBA 6, HBD 3, PSA 102.16, QED 0.45
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4ncnc(N)c34)cc2F)c1
InChIKey: GSFKQDWVMKDKSA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 393.45, ALogP 5.03, HBA 5, HBD 3, PSA 92.93, QED 0.45
Compound (SMILES): CN(C)C[C@H]1C[C@@H]1c1c[nH]c2ccc(C#N)cc12
InChIKey: DEMWBYUAYXJYOC-NEPJUHHUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding inhibition towards human serotonin transporter
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 239.32, ALogP 2.7, HBA 2, HBD 1, PSA 42.82, QED 0.89
Compound (SMILES): CN(C)C[C@@H]1C[C@H]1c1c[nH]c2ccc(C#N)cc12
InChIKey: DEMWBYUAYXJYOC-NWDGAFQWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding inhibition towards human serotonin transporter
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 239.32, ALogP 2.7, HBA 2, HBD 1, PSA 42.82, QED 0.89
Compound (SMILES): Cc1cccc(N/C(S)=N/c2ccc(-c3c(C)sc4ncnc(N)c34)cc2)c1
InChIKey: IBFABHGKFYTKND-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 405.55, ALogP 5.59, HBA 5, HBD 3, PSA 76.19, QED 0.24
Compound (SMILES): Cc1cccc(N/C(=N/c2ccc(-c3c(C)sc4ncnc(N)c34)cc2)NC#N)c1
InChIKey: AZFNWVJTDAVJCD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 413.51, ALogP 4.73, HBA 6, HBD 3, PSA 112.01, QED 0.19
Compound (SMILES): Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: BCZYLNWFHXDTAQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 443.45, ALogP 5.91, HBA 5, HBD 3, PSA 92.93, QED 0.37
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)Nc2ccc(-c3c(C)sc4ncnc(N)c34)cc2)c1
InChIKey: ZPSOPISMMLGQIU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 447.52, ALogP 5.07, HBA 7, HBD 3, PSA 119.23, QED 0.37