lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1n[nH]c(C)c1-c1ccc2c(c1)N(c1nc3c(s1)C(=O)NC(C)(C)C3)CCO2
InChIKey: NSTOXSVRKXAFKU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 409.52, ALogP 3.75, HBA 6, HBD 2, PSA 83.14, QED 0.67
Compound (SMILES): CC(C)(O)Cn1cc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)cn1
InChIKey: UIHWUCKQDZWWKN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 453.57, ALogP 3.37, HBA 8, HBD 2, PSA 92.51, QED 0.63
Compound (SMILES): Cc1nn(CC(C)(C)O)c(C)c1-c1ccc2c(c1)N(c1nc3c(s1)C(=O)NC(C)(C)C3)CCO2
InChIKey: RQUZIFIBACAOQF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 481.62, ALogP 3.99, HBA 8, HBD 2, PSA 92.51, QED 0.59
Compound (SMILES): CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)Nc1c2c(nc3ccccc13)CCCC2
InChIKey: KWRNVBFUUSXGON-DEOSSOPVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: Ki = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 455.56, ALogP 3.48, HBA 4, HBD 4, PSA 98.91, QED 0.34
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)Nc1c2c(nc3ccccc13)CCCC2
InChIKey: OUAQDAJKPZIRBK-MHZLTWQESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: Ki = 7970 nM (pChEMBL 5.099999904632568)
Descriptors: MW 555.68, ALogP 5.18, HBA 5, HBD 4, PSA 125.21, QED 0.24
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)Nc1c2c(nc3ccccc13)CCCC2
InChIKey: JIZMQSOCFUDZSD-NRFANRHFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: Ki = 34030 nM (pChEMBL 4.46999979019165)
Descriptors: MW 455.56, ALogP 3.61, HBA 4, HBD 4, PSA 112.9, QED 0.34
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: HUDCDZLLNLJTEW-MHZLTWQESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 527.67, ALogP 5.26, HBA 5, HBD 4, PSA 108.14, QED 0.23
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: IAWFZVSZFNIINF-NRFANRHFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 427.55, ALogP 3.69, HBA 4, HBD 4, PSA 95.83, QED 0.34
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCC(=O)NCCNc1c2c(nc3ccccc13)CCCC2)C(=O)NCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: SDWNZYRDLZAVEZ-UMSFTDKQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: Ki = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 693.89, ALogP 5.97, HBA 8, HBD 5, PSA 146.37, QED 0.11
Compound (SMILES): N[C@@H](CCC(=O)NCCNc1c2c(nc3ccccc13)CCCC2)C(=O)NCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: PPRVWSJTHRIDNG-MHZLTWQESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: Ki = 6.21 nM (pChEMBL 8.210000038146973)
Descriptors: MW 593.78, ALogP 4.4, HBA 7, HBD 5, PSA 134.06, QED 0.15
Compound (SMILES): O=C(NCCCCCNc1c2c(nc3ccccc13)CCCC2)[C@@H]1CCCN1CCNc1c2c(nc3ccccc13)CCCC2
InChIKey: SQVWHOMDKZAUNJ-DHUJRADRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: Ki = 6.75 nM (pChEMBL 8.170000076293945)
Descriptors: MW 604.84, ALogP 6.82, HBA 6, HBD 3, PSA 82.18, QED 0.15
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(N3CCCC3)c2)cc1-c1ccc2cc[nH]c(=O)c2c1
InChIKey: XNDBJDASTBQWJM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of fluorescent ATP competitive ligand from p38alpha
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 424.5, ALogP 4.75, HBA 4, HBD 2, PSA 78.09, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1-c1ccc2cc[nH]c(=O)c2c1
InChIKey: CGIUUKJIGQUUHJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of fluorescent ATP competitive ligand from p38alpha
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 466.59, ALogP 4.5, HBA 4, HBD 2, PSA 68.44, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2ccncc2c1
InChIKey: VAGUQCZJQQNYIR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of fluorescent ATP competitive ligand from p38alpha
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 302.38, ALogP 4.1, HBA 2, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(N3CCOCC3)c2)cc1-c1ccc2ccncc2c1
InChIKey: WIOACADMIOVUDW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of fluorescent ATP competitive ligand from p38alpha
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 423.52, ALogP 5.3, HBA 4, HBD 1, PSA 54.46, QED 0.48
Compound (SMILES): Cc1nn(-c2ccccc2C(N)=O)c2cc(N[C@@H](C)c3ccccc3)ncc12
InChIKey: SCUZVWQBCHURMN-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 371.44, ALogP 4, HBA 5, HBD 2, PSA 85.83, QED 0.56
Compound (SMILES): C[C@H](Nc1cc2c(cn1)cnn2-c1ccccc1C(N)=O)c1ccccc1
InChIKey: NOSBNKDMKOKZCH-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 357.42, ALogP 3.69, HBA 5, HBD 2, PSA 85.83, QED 0.57
Compound (SMILES): COc1cccc2oc(=O)ccc12
InChIKey: XYFXTIBDEAZMAH-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 176.17, ALogP 1.8, HBA 3, HBD 0, PSA 39.44, QED 0.62
Compound (SMILES): COc1ccc2oc(=O)ccc2c1
InChIKey: VKVCJIMMVPXDQD-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 176.17, ALogP 1.8, HBA 3, HBD 0, PSA 39.44, QED 0.62
Compound (SMILES): CC(C)Cn1c(CN)c(-c2ccccc2)c2ccccc2c1=O
InChIKey: ACLHQUPQJWHLFP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in baculovirus system
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 306.41, ALogP 3.78, HBA 3, HBD 1, PSA 48.02, QED 0.8
Compound (SMILES): NCc1c(N)nc2ccccc2c1-c1ccc(Cl)cc1Cl
InChIKey: INWXECLKHABNLA-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in baculovirus system
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 318.21, ALogP 4.25, HBA 3, HBD 2, PSA 64.93, QED 0.74
Compound (SMILES): C=CCN(CC=C)C(=O)n1cnc(S(=O)(=O)C2CC3CCC2C3)n1
InChIKey: BWNVGBMCVXMNAV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in baculovirus system
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 350.44, ALogP 1.88, HBA 6, HBD 0, PSA 85.16, QED 0.73
Compound (SMILES): Cc1nn(C(C)(C)C)c2[nH]c(=O)c3c(c12)CSC3
InChIKey: LHWBAXMQEIWZPH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells by fluid scintillation counting using [adenylated-32P]NAD as substrate
Measurement: IC50 = 1841.5 nM (pChEMBL 5.739999771118164)
Descriptors: MW 263.37, ALogP 2.53, HBA 4, HBD 1, PSA 50.68, QED 0.79
Compound (SMILES): Cc1nn(-c2ccccc2)c2[nH]c(=O)c3c(c12)CSC3
InChIKey: BLQDESSZWIYFSS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells by fluid scintillation counting using [adenylated-32P]NAD as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.36, ALogP 2.77, HBA 4, HBD 1, PSA 50.68, QED 0.75
Compound (SMILES): Cc1nn(C)c2[nH]c(=O)c3c(c12)CCC3
InChIKey: UMYDLZXVCWINKK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells by fluid scintillation counting using [adenylated-32P]NAD as substrate
Measurement: IC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 203.25, ALogP 1.06, HBA 3, HBD 1, PSA 50.68, QED 0.7
Compound (SMILES): Cn1nc(-c2ccccc2)c2c3c(c(=O)[nH]c21)CCC3
InChIKey: KNFQMIQCXONZJE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells by fluid scintillation counting using [adenylated-32P]NAD as substrate
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 265.32, ALogP 2.42, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Cn1nc(-c2cccs2)c2c3c(c(=O)[nH]c21)CCC3
InChIKey: BJADFRXBGZEYMI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells by fluid scintillation counting using [adenylated-32P]NAD as substrate
Measurement: IC50 = 148.6 nM (pChEMBL 6.829999923706055)
Descriptors: MW 271.35, ALogP 2.48, HBA 4, HBD 1, PSA 50.68, QED 0.74
Compound (SMILES): Cc1nn(C(C)(C)C)c2[nH]c(=O)c3c(c12)CCC3
InChIKey: AKDCMZFIZSCRIX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells by fluid scintillation counting using [adenylated-32P]NAD as substrate
Measurement: IC50 = 519.2 nM (pChEMBL 6.289999961853027)
Descriptors: MW 245.33, ALogP 2.28, HBA 3, HBD 1, PSA 50.68, QED 0.77
Compound (SMILES): Cc1nn(-c2ccccc2)c2[nH]c(=O)c3c(c12)CCC3
InChIKey: OFCHNKYGEUCALL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells by fluid scintillation counting using [adenylated-32P]NAD as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.32, ALogP 2.51, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): O=C1OC2(CCN(c3nc4cc(C(F)(F)F)ccc4[nH]3)CC2)c2ccccc21
InChIKey: GOSQWFMKXKORBV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human NPY Y5 receptor transfected in mouse LMtk cells
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 387.36, ALogP 4.25, HBA 4, HBD 1, PSA 58.22, QED 0.63
Compound (SMILES): O=C1OC2(CCN(c3nc4c(-c5ccccc5)cccc4[nH]3)CC2)c2ccccc21
InChIKey: ZBKZVVFRUZQXJF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human NPY Y5 receptor transfected in mouse LMtk cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 395.46, ALogP 4.9, HBA 4, HBD 1, PSA 58.22, QED 0.49
Compound (SMILES): O=C1OC2(CCN(c3nc4cc(-c5ccccc5)ccc4[nH]3)CC2)c2ccccc21
InChIKey: XWIYQJNKTWPXSF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human NPY Y5 receptor transfected in mouse LMtk cells
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 395.46, ALogP 4.9, HBA 4, HBD 1, PSA 58.22, QED 0.49
Compound (SMILES): O=C1OC2(CCN(c3nc4cc(Br)ccc4[nH]3)CC2)c2ccccc21
InChIKey: VXQHTAWIONZIQS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human NPY Y5 receptor transfected in mouse LMtk cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 398.26, ALogP 3.99, HBA 4, HBD 1, PSA 58.22, QED 0.63
Compound (SMILES): O=C1OC2(CCN(c3nc4cc([N+](=O)[O-])ccc4[nH]3)CC2)c2ccccc21
InChIKey: OBVAJNQUCKHYDD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human NPY Y5 receptor transfected in mouse LMtk cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 364.36, ALogP 3.14, HBA 6, HBD 1, PSA 101.36, QED 0.43
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc(OCCN3c4ccccc4Oc4ccccc43)cc2)C(=O)N1
InChIKey: UZSSBMIQRIPNMF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Displacement of [3H]rosiglitazone from mouse PPARgamma receptor by scintillation proximation assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 441.44, ALogP 3.76, HBA 6, HBD 2, PSA 96.97, QED 0.46
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N)CC2)c(F)c1
InChIKey: UYNVVEYUBKMVBV-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 CHO cells by scintillation counter
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.38, ALogP 2.48, HBA 6, HBD 1, PSA 109.78, QED 0.37
Compound (SMILES): CNc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(c2ccc(C(C)=O)cc2F)CC1
InChIKey: YRQIUYKQPKTGKT-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 CHO cells by scintillation counter
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 400.41, ALogP 2.94, HBA 6, HBD 1, PSA 95.79, QED 0.47
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N(C)C)CC2)c(F)c1
InChIKey: AELYEMQJWCLVGG-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 CHO cells by scintillation counter
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 414.44, ALogP 2.96, HBA 6, HBD 0, PSA 87, QED 0.42
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3NC(C)C)CC2)c(F)c1
InChIKey: JXMIFPFZTRWSEJ-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 CHO cells by scintillation counter
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 428.46, ALogP 3.72, HBA 6, HBD 1, PSA 95.79, QED 0.43
Compound (SMILES): Ic1ccc(Oc2cncc3sc(-c4nn[nH]n4)cc23)cc1
InChIKey: PQVDKUZOKMCUSV-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 421.22, ALogP 3.87, HBA 6, HBD 1, PSA 76.58, QED 0.51
Compound (SMILES): O=C(NO)c1cc2c(Oc3ccc(I)cc3)cncc2s1
InChIKey: RSNHCVNHNTXPIN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of human recombinant COT by HTRF-based assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 412.21, ALogP 3.81, HBA 5, HBD 2, PSA 71.45, QED 0.39
Compound (SMILES): c1ccc(Oc2cncc3sc(-c4nn[nH]n4)cc23)cc1
InChIKey: LQZKADWTXZGRQF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of human recombinant COT by HTRF-based assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 295.33, ALogP 3.27, HBA 6, HBD 1, PSA 76.58, QED 0.63
Compound (SMILES): c1ccc(-c2ccccc2Oc2cncc3sc(-c4nn[nH]n4)cc23)cc1
InChIKey: GYSCTANYYJXRDQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of human recombinant COT by HTRF-based assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 371.43, ALogP 4.94, HBA 6, HBD 1, PSA 76.58, QED 0.48
Compound (SMILES): c1ccc(-c2cccc(Oc3cncc4sc(-c5nn[nH]n5)cc34)c2)cc1
InChIKey: FMENTFKZKBOLCS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of human recombinant COT by HTRF-based assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 371.43, ALogP 4.94, HBA 6, HBD 1, PSA 76.58, QED 0.48
Compound (SMILES): c1ccc2c(c1)[nH]c1nccc(NCC3CC3)c12
InChIKey: VWDKRGFZIDBQSY-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 237.31, ALogP 3.54, HBA 2, HBD 2, PSA 40.71, QED 0.73
Compound (SMILES): c1ccc2c(c1)[nH]c1nccc(NCC3CCCCC3)c12
InChIKey: FBMCELAUISBYCP-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 279.39, ALogP 4.71, HBA 2, HBD 2, PSA 40.71, QED 0.73
Compound (SMILES): CCCCNc1ccnc2[nH]c3ccc(C)cc3c12
InChIKey: IBXQTNKWHWSGPG-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 253.35, ALogP 4.24, HBA 2, HBD 2, PSA 40.71, QED 0.68
Compound (SMILES): CCCCNc1ccnc2[nH]c3ccc(Cl)cc3c12
InChIKey: VHCQVQFTWLOBLT-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 273.77, ALogP 4.58, HBA 2, HBD 2, PSA 40.71, QED 0.68
Compound (SMILES): CCCCNc1ccnc2[nH]c3c(OC)cccc3c12
InChIKey: XOUYCJDFEKNRSQ-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 269.35, ALogP 3.94, HBA 3, HBD 2, PSA 49.94, QED 0.69
Compound (SMILES): CCn1cc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)cn1
InChIKey: MCJNEAINIUUCDR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 409.52, ALogP 3.62, HBA 7, HBD 1, PSA 72.28, QED 0.72
Compound (SMILES): CCn1nc(C)c(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)c1C
InChIKey: XMCJYYWODIINNH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 437.57, ALogP 4.24, HBA 7, HBD 1, PSA 72.28, QED 0.66
Compound (SMILES): COCC(O)Cn1cc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)cn1
InChIKey: DDNDFDDGMCJGHM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 469.57, ALogP 2.61, HBA 9, HBD 2, PSA 101.74, QED 0.57
Compound (SMILES): CN(C)CCCn1cc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)cn1
InChIKey: VTFPWAYSHDXJCC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 466.61, ALogP 3.55, HBA 8, HBD 1, PSA 75.52, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1-c1ccc2ccncc2c1
InChIKey: IYCITBYBDPSBBJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 450.59, ALogP 5.21, HBA 4, HBD 1, PSA 48.47, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2cccnc2c1
InChIKey: KDYSZTGFMWSKJK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of fluorescent ATP competitive ligand from p38alpha
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 302.38, ALogP 4.1, HBA 2, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1-c1ccc2cccnc2c1
InChIKey: NHSWRIHKYBTJHP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of fluorescent ATP competitive ligand from p38alpha
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 450.59, ALogP 5.21, HBA 4, HBD 1, PSA 48.47, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2onc(C)c2c1
InChIKey: VXZKEHWWKRMNJU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of fluorescent ATP competitive ligand from p38alpha
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 306.37, ALogP 4, HBA 3, HBD 1, PSA 55.13, QED 0.8
Compound (SMILES): COc1cccc2ccc(=O)oc12
InChIKey: ODRDTKMYQDXVGG-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 (unknown origin)
Measurement: IC50 = 7470 nM (pChEMBL 5.130000114440918)
Descriptors: MW 176.17, ALogP 1.8, HBA 3, HBD 0, PSA 39.44, QED 0.62
Compound (SMILES): CCOc1cccc2oc(=O)ccc12
InChIKey: NBDBQHYNDBEIKY-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 (unknown origin)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 190.2, ALogP 2.19, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): CCCOc1cccc2oc(=O)ccc12
InChIKey: SWBMDFBDRYODFS-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 (unknown origin)
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 204.22, ALogP 2.58, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): Cc1ccc(Sc2ccccc2CN(C)C)c(NC(=O)c2ccc(F)cc2)c1
InChIKey: UWKDYASULVDCRI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]MADAM from SERT in rat brain cortex membrane
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 394.52, ALogP 5.6, HBA 3, HBD 1, PSA 32.34, QED 0.59
Compound (SMILES): Cc1ccc(Sc2ccccc2CN(C)C)c(NC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIKey: PWVMDDIYWPUTLR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]MADAM from SERT in rat brain cortex membrane
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 421.52, ALogP 5.37, HBA 5, HBD 1, PSA 75.48, QED 0.41
Compound (SMILES): CNCc1ccccc1Sc1ccc(C)cc1NCc1ccc(F)cc1
InChIKey: OORQAYQYEWAQJS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]MADAM from SERT in rat brain cortex membrane
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 366.51, ALogP 5.62, HBA 3, HBD 2, PSA 24.06, QED 0.57
Compound (SMILES): Cc1ccc(Sc2ccccc2CN(C)C)c(NCc2ccc([N+](=O)[O-])cc2)c1
InChIKey: BYTXKMDEYAZNON-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]MADAM from SERT in rat brain cortex membrane
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 407.54, ALogP 5.73, HBA 5, HBD 1, PSA 58.41, QED 0.38
Compound (SMILES): Cc1ccc(Sc2ccccc2CN(C)C)c(NCc2ccc(F)cc2)c1
InChIKey: LTDVATHIGODXNC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]MADAM from SERT in rat brain cortex membrane
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 380.53, ALogP 5.96, HBA 3, HBD 1, PSA 15.27, QED 0.54
Compound (SMILES): O=c1[nH]c2c(c(-c3ccccc3)nn2-c2ccccc2)c2c1CCC2
InChIKey: BPRMJDMDKWHNRP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells by fluid scintillation counting using [adenylated-32P]NAD as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.39, ALogP 3.87, HBA 3, HBD 1, PSA 50.68, QED 0.61
Compound (SMILES): Cc1nn(C)c2[nH]c(=O)c3c(c12)CCCC3
InChIKey: FWZAAFCZCMNZFY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells by fluid scintillation counting using [adenylated-32P]NAD as substrate
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 217.27, ALogP 1.45, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Cn1nc(-c2ccccc2)c2c1NC(=O)C1CCCCC21
InChIKey: XFDUUIZASDMVMV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells by fluid scintillation counting using [adenylated-32P]NAD as substrate
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 281.36, ALogP 3.31, HBA 3, HBD 1, PSA 46.92, QED 0.87
Compound (SMILES): Cn1nc(-c2cccs2)c2c3c(c(=O)[nH]c21)CCCC3
InChIKey: CYNIHFHYXZPNDK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells by fluid scintillation counting using [adenylated-32P]NAD as substrate
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 285.37, ALogP 2.87, HBA 4, HBD 1, PSA 50.68, QED 0.75
Compound (SMILES): Cc1nn(-c2ccccc2)c2[nH]c(=O)c3c(c12)CCCC3
InChIKey: FICAZDAXYXJREF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells by fluid scintillation counting using [adenylated-32P]NAD as substrate
Measurement: IC50 = 9720 nM (pChEMBL 5.010000228881836)
Descriptors: MW 279.34, ALogP 2.9, HBA 3, HBD 1, PSA 50.68, QED 0.74
Compound (SMILES): O=c1[nH]c2c(c(-c3ccccc3)nn2-c2ccccc2)c2c1CCCC2
InChIKey: JSSDINRJYSMIFT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells by fluid scintillation counting using [adenylated-32P]NAD as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.41, ALogP 4.26, HBA 3, HBD 1, PSA 50.68, QED 0.59
Compound (SMILES): N#Cc1ccc2[nH]c(N3CCC4(CC3)OC(=O)c3ccccc34)nc2c1
InChIKey: XWCWKHBTXAFSRD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human NPY Y5 receptor transfected in mouse LMtk cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 344.37, ALogP 3.1, HBA 5, HBD 1, PSA 82.01, QED 0.69
Compound (SMILES): CC(C)Cc1ccc2[nH]c(N3CCC4(CC3)OC(=O)c3ccccc34)nc2c1
InChIKey: DXSXMMCFAAKZCW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human NPY Y5 receptor transfected in mouse LMtk cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 375.47, ALogP 4.43, HBA 4, HBD 1, PSA 58.22, QED 0.69
Compound (SMILES): COC(=O)c1ccc2[nH]c(N3CCC4(CC3)OC(=O)c3ccccc34)nc2c1
InChIKey: HEZGTATZCDHJOU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human NPY Y5 receptor transfected in mouse LMtk cells
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 377.4, ALogP 3.02, HBA 6, HBD 1, PSA 84.52, QED 0.69
Compound (SMILES): CCOC(=O)c1ccc2[nH]c(N3CCC4(CC3)OC(=O)c3ccccc34)nc2c1
InChIKey: HVVATTVDTXUCFR-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human NPY Y5 receptor transfected in mouse LMtk cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 391.43, ALogP 3.41, HBA 6, HBD 1, PSA 84.52, QED 0.69
Compound (SMILES): NC(=O)c1ccc2[nH]c(N3CCC4(CC3)OC(=O)c3ccccc34)nc2c1
InChIKey: VUBYGTAKNPOPTK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human NPY Y5 receptor transfected in mouse LMtk cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 362.39, ALogP 2.33, HBA 5, HBD 2, PSA 101.31, QED 0.68
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc(Oc3ccccc3)cc2)C(=O)N1
InChIKey: YNPOPDBTLJFFRF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Displacement of [3H]rosiglitazone from mouse PPARgamma receptor by scintillation proximation assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 308.29, ALogP 2.23, HBA 4, HBD 2, PSA 84.5, QED 0.67
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3NC3CCCCC3)CC2)c(F)c1
InChIKey: JJMBZHMXOKDPAK-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 CHO cells by scintillation counter
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 468.53, ALogP 4.64, HBA 6, HBD 1, PSA 95.79, QED 0.38
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCCCC3)CC2)c(F)c1
InChIKey: SDHZEMOLXNOMQA-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 CHO cells by scintillation counter
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 454.5, ALogP 3.89, HBA 6, HBD 0, PSA 87, QED 0.39
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3NCC3CCCCC3)CC2)c(F)c1
InChIKey: UIUSFVAELMLMOX-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 CHO cells by scintillation counter
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.56, ALogP 4.89, HBA 6, HBD 1, PSA 95.79, QED 0.34
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3OC(C)C)CC2)c(F)c1
InChIKey: PJVGTUPTMUICKQ-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 CHO cells by scintillation counter
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 462.54, ALogP 3.18, HBA 6, HBD 0, PSA 83.99, QED 0.61
Compound (SMILES): c1ccc(-c2ccc(Oc3cncc4sc(-c5nn[nH]n5)cc34)cc2)cc1
InChIKey: ALSCJHCBHMRCIE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of COT by HTRF assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 371.43, ALogP 4.94, HBA 6, HBD 1, PSA 76.58, QED 0.48
Compound (SMILES): Cc1ccc(Oc2cncc3sc(-c4nn[nH]n4)cc23)cc1
InChIKey: YEIMDRLHFGJVBY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of human recombinant COT by HTRF-based assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 309.35, ALogP 3.58, HBA 6, HBD 1, PSA 76.58, QED 0.63
Compound (SMILES): Brc1ccc(Oc2cncc3sc(-c4nn[nH]n4)cc23)cc1
InChIKey: XCHVJAAZPCJJBD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of human recombinant COT by HTRF-based assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 374.22, ALogP 4.03, HBA 6, HBD 1, PSA 76.58, QED 0.59
Compound (SMILES): Clc1ccc(Oc2cncc3sc(-c4nn[nH]n4)cc23)cc1
InChIKey: ULMZCAWRPCELOE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of human recombinant COT by HTRF-based assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 329.77, ALogP 3.92, HBA 6, HBD 1, PSA 76.58, QED 0.62
Compound (SMILES): CC(C)(C)c1ccc(Oc2cncc3sc(-c4nn[nH]n4)cc23)cc1
InChIKey: PCRUSTAWVUXCBH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of human recombinant COT by HTRF-based assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 351.44, ALogP 4.57, HBA 6, HBD 1, PSA 76.58, QED 0.59
Compound (SMILES): CC(=O)OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: BOLNQVYXWUWJJK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 56.6 nM (pChEMBL 7.25)
Descriptors: MW 507.63, ALogP 5.81, HBA 5, HBD 0, PSA 36.02, QED 0.31
Compound (SMILES): CCC(=O)OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: RHRXILJKQSDOMT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 521.65, ALogP 6.2, HBA 5, HBD 0, PSA 36.02, QED 0.27
Compound (SMILES): CC(C)C(=O)OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: HNQYTVPEOUBBMB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 88.3 nM (pChEMBL 7.050000190734863)
Descriptors: MW 535.68, ALogP 6.44, HBA 5, HBD 0, PSA 36.02, QED 0.25
Compound (SMILES): Cc1nn(C)c(C)c1-c1ccc2c(c1)N(c1nc3c(s1)C(=O)NC(C)(C)C3)CCO2
InChIKey: XOWVWQMPGQEHDV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 423.54, ALogP 3.76, HBA 7, HBD 1, PSA 72.28, QED 0.68
Compound (SMILES): CC1(C)Cc2nc(N3CCOc4ccc(-c5cnn(Cc6ccccc6)c5)cc43)sc2C(=O)N1
InChIKey: FYSONCGCYHZETE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 471.59, ALogP 4.65, HBA 7, HBD 1, PSA 72.28, QED 0.47
Compound (SMILES): CC1(C)Cc2nc(N3CCOc4ccc(-c5cnn(Cc6cccnc6)c5)cc43)sc2C(=O)N1
InChIKey: CUMZRJYMUMFVHW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 472.57, ALogP 4.04, HBA 8, HBD 1, PSA 85.17, QED 0.48
Compound (SMILES): Cc1nn(C)cc1-c1ccc2c(c1)N(c1nc3c(s1)C(=O)NC(C)(C)C3)CCO2
InChIKey: KXOKJGLSRORVTQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 409.52, ALogP 3.45, HBA 7, HBD 1, PSA 72.28, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(N3CCOCC3)c2)cc1-c1ccc2onc(C)c2c1
InChIKey: CYQCFURFQXCIHR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of fluorescent ATP competitive ligand from p38alpha
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 427.5, ALogP 5.2, HBA 5, HBD 1, PSA 67.6, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(N3CCCC3)c2)cc1-c1ccc2onc(C)c2c1
InChIKey: WODRSNVHNZQNNW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of fluorescent ATP competitive ligand from p38alpha
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 412.49, ALogP 5.36, HBA 5, HBD 1, PSA 71.26, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2[nH]ncc2c1
InChIKey: HZKJOEBOIMSMJP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of fluorescent ATP competitive ligand from p38alpha
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 291.35, ALogP 3.43, HBA 2, HBD 2, PSA 57.78, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(N3CCOCC3)c2)cc1-c1ccc2[nH]ncc2c1
InChIKey: RURJNCDVNGCBPL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of fluorescent ATP competitive ligand from p38alpha
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 412.49, ALogP 4.63, HBA 4, HBD 2, PSA 70.25, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(N)noc2c1
InChIKey: CPLSCVQIMDIICQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of fluorescent ATP competitive ligand from p38alpha
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 307.35, ALogP 3.28, HBA 4, HBD 2, PSA 81.15, QED 0.78
Compound (SMILES): O=C(On1nnc2ccccc21)c1ccc2[nH]ccc2c1
InChIKey: YPFWNRLSYPAVJB-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus Chymotrypsin-like protease
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 278.27, ALogP 2.18, HBA 5, HBD 1, PSA 72.8, QED 0.57
Compound (SMILES): O=C(Oc1cncc(Cl)c1)c1ccc2c(ccn2S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1
InChIKey: LXKXHISGOOZAGB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using DabcylKTSAVLQSGFRKME-Edans amide as substrate preincubated for 30 mins followed by substrate addition and measured for 1 hrs by FRET analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 457.85, ALogP 4.05, HBA 8, HBD 0, PSA 121.4, QED 0.25
Compound (SMILES): O=C(Oc1cncc(Cl)c1)c1ccc2cc[nH]c2c1
InChIKey: OPNCFNLNJUPFKN-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS 3Clpro measured by rate of reaction
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 272.69, ALogP 3.44, HBA 3, HBD 1, PSA 54.98, QED 0.73
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cc5c(cc4F)OCC(=O)N5)CC3)cccc2n1
InChIKey: WIGOHQYSKWOHPH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SerT expressed pig LLCPK cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 420.49, ALogP 3.38, HBA 5, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4F)NC(=O)CO5)CC3)cccc2n1
InChIKey: MEAAOFZWWUBRSW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SerT expressed pig LLCPK cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 420.49, ALogP 3.38, HBA 5, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)[C@@H](C)C3)cccc2n1
InChIKey: DZBLKVHBOHYUNY-SFHVURJKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SerT expressed pig LLCPK cells
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 416.53, ALogP 3.63, HBA 5, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)[C@H](C)C3)cccc2n1
InChIKey: DZBLKVHBOHYUNY-GOSISDBHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SerT expressed pig LLCPK cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 416.53, ALogP 3.63, HBA 5, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): C[C@@H](NC(=O)[C@@](C)(O)C(F)(F)F)c1ncc(-c2cc(Cl)cc(F)c2-c2noc(CO)n2)cc1F
InChIKey: IOCOFUSYVNUYNP-LILOVNGRSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-arg10leu9kallidin from human bradykinin B1 receptor expressed in CHO cells by Wallac beta-plate scintillation counting
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 506.82, ALogP 3.71, HBA 7, HBD 3, PSA 121.37, QED 0.44
Compound (SMILES): C[C@@H](NC(=O)C1(O)CCCC1)c1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F
InChIKey: JAQVGTMJPPLNDT-LLVKDONJSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-arg10leu9kallidin from human bradykinin B1 receptor expressed in CHO cells by Wallac beta-plate scintillation counting
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 462.89, ALogP 3.35, HBA 7, HBD 2, PSA 105.82, QED 0.6
Compound (SMILES): C[C@@H](NC(=O)C1(O)CCSC1)c1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F
InChIKey: OIAJNSDRAQOHLV-LZGFGWTLSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-arg10leu9kallidin from human bradykinin B1 receptor expressed in CHO cells by Wallac beta-plate scintillation counting
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 480.93, ALogP 2.92, HBA 8, HBD 2, PSA 105.82, QED 0.58
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: GYILVHHTCYNIOS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled ligand from human PPARalpha by competition-binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.49, ALogP 3.38, HBA 4, HBD 2, PSA 103.78, QED 0.64
Compound (SMILES): Cc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)c1C(=O)O
InChIKey: FHGXQWVKVRXZHN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled ligand from human PPARalpha by competition-binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.52, ALogP 3.69, HBA 4, HBD 2, PSA 103.78, QED 0.62
Compound (SMILES): CNC(=O)c1ccc2[nH]c(N3CCC4(CC3)OC(=O)c3ccccc34)nc2c1
InChIKey: RTRXGUQHWGSXHR-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human NPY Y5 receptor transfected in mouse LMtk cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 376.42, ALogP 2.59, HBA 5, HBD 2, PSA 87.32, QED 0.67
Compound (SMILES): CN(C)C(=O)c1ccc2[nH]c(N3CCC4(CC3)OC(=O)c3ccccc34)nc2c1
InChIKey: SUZORCUEJYIJPL-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human NPY Y5 receptor transfected in mouse LMtk cells
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 390.44, ALogP 2.93, HBA 5, HBD 1, PSA 78.53, QED 0.68
Compound (SMILES): O=C(O)c1ccc2[nH]c(N3CCC4(CC3)OC(=O)c3ccccc34)nc2c1
InChIKey: UFUKIJYVRWRXGP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human NPY Y5 receptor transfected in mouse LMtk cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 363.37, ALogP 2.93, HBA 5, HBD 2, PSA 95.52, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc2[nH]c(N3CCC4(CC3)OC(=O)c3ccccc34)nc2c1
InChIKey: XVVDQYOZEAHZMG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human NPY Y5 receptor transfected in mouse LMtk cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 376.42, ALogP 3.19, HBA 5, HBD 2, PSA 87.32, QED 0.67
Compound (SMILES): CS(=O)(=O)Nc1ccc2[nH]c(N3CCC4(CC3)OC(=O)c3ccccc34)nc2c1
InChIKey: OMJQSFJXRRZNMI-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human NPY Y5 receptor transfected in mouse LMtk cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 412.47, ALogP 2.6, HBA 6, HBD 2, PSA 104.39, QED 0.64
Compound (SMILES): CCC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C(C)=O)cc2F)CC1
InChIKey: HZNSVSMNJYPZPC-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 CHO cells by scintillation counter
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 476.57, ALogP 3.57, HBA 6, HBD 0, PSA 83.99, QED 0.57
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3OCC3CC3)CC2)c(F)c1
InChIKey: WBYYGBHFXXFGOM-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 CHO cells by scintillation counter
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 474.55, ALogP 3.18, HBA 6, HBD 0, PSA 83.99, QED 0.57
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3SC(C)C)CC2)c(F)c1
InChIKey: ZQJMACBNYQHHJD-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 CHO cells by scintillation counter
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 478.61, ALogP 3.89, HBA 6, HBD 0, PSA 74.76, QED 0.46
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3-c3ccccc3)CC2)c(F)c1
InChIKey: XTGPPTZESDKRAX-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 CHO cells by scintillation counter
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 480.56, ALogP 4.06, HBA 5, HBD 0, PSA 74.76, QED 0.52
Compound (SMILES): COc1ccccc1-c1ccc(Oc2cncc3sc(-c4nn[nH]n4)cc23)cc1
InChIKey: ATERWDADHHMHGZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of human recombinant COT by HTRF-based assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 401.45, ALogP 4.94, HBA 7, HBD 1, PSA 85.81, QED 0.45
Compound (SMILES): Clc1ccc(-c2ccc(Oc3cncc4sc(-c5nn[nH]n5)cc34)cc2)cc1
InChIKey: RJGMFPXKLFJNMT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of human recombinant COT by HTRF-based assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 405.87, ALogP 5.59, HBA 6, HBD 1, PSA 76.58, QED 0.42