lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(C3=NCCS3)ccc2c1
InChIKey: CQOZCJAFTZEIHN-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 325.48, ALogP 3.76, HBA 4, HBD 0, PSA 28.49, QED 0.86
Compound (SMILES): Cc1nc(-c2cnccn2)sc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: GPHSVVRXIKKAFP-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 415.57, ALogP 5.15, HBA 6, HBD 0, PSA 54.8, QED 0.45
Compound (SMILES): CC1(C)CN(Cc2ccccc2)C(=O)[C@@H]1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: SGVUYXVVBNOJLA-SFHVURJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human MDA-MB-453 cells coexpressing MMTV-ARE reporter gene assessed as inhibition of DHT-induced response
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 388.39, ALogP 4.39, HBA 3, HBD 0, PSA 53.33, QED 0.78
Compound (SMILES): COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1csc2ccccc12
InChIKey: UXYNEKLEPXVKQZ-WXTAPIANSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human Vasopressin 2 receptor assessed as inhibition of intracellular cAMP accumulation
Measurement: IC50 = 838 nM (pChEMBL 6.079999923706055)
Descriptors: MW 419.59, ALogP 6.62, HBA 3, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): O=C(O)c1ccc(C2(NC(=O)c3cccc4ccn(Cc5ccc(C(F)(F)F)cc5)c34)CC2)cc1
InChIKey: BWXAZFCPGFKANL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human Prostanoid DP2 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 478.47, ALogP 5.83, HBA 3, HBD 2, PSA 71.33, QED 0.37
Compound (SMILES): O=C(O)c1ccc(C2(NC(=O)c3cc(Cl)cc4ccn(Cc5ccc(C(F)(F)F)cc5)c34)CC2)cc1
InChIKey: IFKQAJFRAOXFQO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human Prostanoid DP2 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki >= 1291 nM (pChEMBL 5.888999938964844)
Descriptors: MW 512.92, ALogP 6.48, HBA 3, HBD 2, PSA 71.33, QED 0.31
Compound (SMILES): CCN(CC)CC.CO/N=c1/ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: QSIXIKNWMURNPT-BKZSBQMKSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human recombinant P2Y14 receptor expressed in HEK293 cells assessed as [3H]inositol phosphate production by scintillation proximity assay
Measurement: EC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 433.2, ALogP -2.52, HBA 11, HBD 6, PSA 222.36, QED 0.19
Compound (SMILES): CC(C)(CC(=O)N1CCCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: VQKSCYBKUIDZEI-STQMWFEESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in presence of 50% human serum
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 324.4, ALogP 0.83, HBA 4, HBD 1, PSA 76.44, QED 0.81
Compound (SMILES): CC(C)(CC(=O)N1CC[C@@H](O)C1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: ZIIJSCTUDMLPOE-RWMBFGLXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in presence of 50% human serum
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 340.4, ALogP -0.2, HBA 5, HBD 2, PSA 96.67, QED 0.72
Compound (SMILES): CC(C)(C)C1C(=O)c2[nH]ncc2C(C2CC2)N1S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIKey: PMTRKYRHVQKGGU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 1636 nM (pChEMBL 5.789999961853027)
Descriptors: MW 442.46, ALogP 3.58, HBA 5, HBD 1, PSA 96.02, QED 0.78
Compound (SMILES): CC(C)(CC(=O)N1CCCCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: DWTUXLZZVOILRG-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in presence of 50% human serum
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 338.43, ALogP 1.22, HBA 4, HBD 1, PSA 76.44, QED 0.82
Compound (SMILES): CC(C)(CC(=O)N1CCOCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: XALSBOYXAPDLFK-STQMWFEESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in presence of 50% human serum
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 340.4, ALogP 0.07, HBA 5, HBD 1, PSA 85.67, QED 0.77
Compound (SMILES): NC(=O)/C(=C/c1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: FXSPYKUYSUZEFV-LCYFZASWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 569.66, ALogP 1.62, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): NC(=O)/C(=C/c1ccccc1)NC(=O)/C(=C/c1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: XFYFZIUMRTWCIL-INUMRJPYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 567.65, ALogP 2.05, HBA 6, HBD 5, PSA 167.85, QED 0.24
Compound (SMILES): CC(C)(CC(=O)N1CCN(S(C)(=O)=O)CC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: NSHBZQRESYODEB-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in presence of 50% human serum
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 417.51, ALogP -0.69, HBA 6, HBD 1, PSA 113.82, QED 0.61
Compound (SMILES): O=S(=O)(c1ccc(Br)cc1)n1ccc2ccccc21
InChIKey: ZJXVKDOITQFQHU-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 336.21, ALogP 3.64, HBA 3, HBD 0, PSA 39.07, QED 0.72
Compound (SMILES): O=C(c1cccs1)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1
InChIKey: NZMPJXCOZWTZBJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.51, ALogP 4.32, HBA 5, HBD 0, PSA 49.33, QED 0.51
Compound (SMILES): O=C(c1ccco1)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1
InChIKey: GNAMIGXXUZCPQC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 384.44, ALogP 3.85, HBA 5, HBD 0, PSA 62.47, QED 0.54
Compound (SMILES): CC(C)(CC(=O)Nc1ccccn1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: UBDLOLAVKCYEGN-STQMWFEESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in presence of 50% human serum
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 347.39, ALogP 1.24, HBA 5, HBD 2, PSA 98.12, QED 0.81
Compound (SMILES): CN1CCN(c2cccc(-c3cnn4c(N)c(-c5ccc(O)cc5)cnc34)c2)CC1
InChIKey: JNIIGOXKPNCTTH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 400.49, ALogP 3.1, HBA 7, HBD 2, PSA 82.92, QED 0.55
Compound (SMILES): CN1CCN(c2ccc(-c3cnn4c(N)c(-c5ccc(O)cc5)cnc34)cc2)CC1
InChIKey: WSGHPGAVEJYWCS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 400.49, ALogP 3.1, HBA 7, HBD 2, PSA 82.92, QED 0.55
Compound (SMILES): CN1CCN(c2cccc(-c3cnn4c(N)c(-c5ccc(NS(=O)(=O)c6cccc(Cl)c6Cl)cc5)cnc34)c2)CC1
InChIKey: MNJJBVNCZHNWCS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 608.55, ALogP 5.5, HBA 8, HBD 2, PSA 108.86, QED 0.26
Compound (SMILES): O=C1c2[nH]ncc2C(C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)nc2)C12CC2
InChIKey: ZOAPOBCTGXOMRE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 412.39, ALogP 2.69, HBA 5, HBD 1, PSA 96.02, QED 0.84
Compound (SMILES): CN1CCN(c2cccc(-c3cnn4c(N)c(-c5ccc(NC(=O)CCC6CCCC6)cc5)cnc34)c2)CC1
InChIKey: BHIWBHXJQRREGM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 523.69, ALogP 5.31, HBA 7, HBD 2, PSA 91.79, QED 0.34
Compound (SMILES): CN1CCN(c2cccc(-c3cnn4c(N)c(-c5ccc(NC(=O)c6ccc(C(F)(F)F)cc6)cc5)cnc34)c2)CC1
InChIKey: PHVRYQBXECZHNT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 571.61, ALogP 5.67, HBA 7, HBD 2, PSA 91.79, QED 0.28
Compound (SMILES): CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4cccc(N5CCN(C)CC5)c4)cnn3c2N)cc1
InChIKey: FLOXVEVSESQZRQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 499.62, ALogP 4.6, HBA 8, HBD 2, PSA 101.02, QED 0.4
Compound (SMILES): CN1CCN(c2cccc(-c3cnn4c(N)c(-c5ccc(NC(=O)Oc6ccccc6)cc5)cnc34)c2)CC1
InChIKey: RNRCLARSVNONBS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 519.61, ALogP 5.01, HBA 8, HBD 2, PSA 101.02, QED 0.34
Compound (SMILES): Cc1ccc(-c2ccccc2C(=O)NCC2CCNCC2)cc1Cl
InChIKey: CWSRXZGMHUIVTH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of human muscarinic M4 receptor expressed in CHO cells
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 342.87, ALogP 4.04, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): O=C1c2[nH]ncc2C(C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)cn2)C12CC2
InChIKey: OQFIYWHZRVZQML-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 6209 nM (pChEMBL 5.210000038146973)
Descriptors: MW 412.39, ALogP 2.69, HBA 5, HBD 1, PSA 96.02, QED 0.84
Compound (SMILES): c1ccc(CNc2ccnc(N3CCCC3)n2)cc1
InChIKey: PGBNXXDXGXQQRQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE incubated with compounf for 5 mins before addition of substrate acetylthiocholine iodide by Ellman's method
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 254.34, ALogP 2.69, HBA 4, HBD 1, PSA 41.05, QED 0.91
Compound (SMILES): c1ccc(CNc2ccnc(N3CCOCC3)n2)cc1
InChIKey: PKTXFNWLILBNOJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE incubated with compounf for 5 mins before addition of substrate acetylthiocholine iodide by Ellman's method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 270.34, ALogP 1.93, HBA 5, HBD 1, PSA 50.28, QED 0.92
Compound (SMILES): c1ccc(CNc2ccnc(N3CCSCC3)n2)cc1
InChIKey: SPJWTUJGKPIRMF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE incubated with compounf for 5 mins before addition of substrate acetylthiocholine iodide by Ellman's method
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 286.4, ALogP 2.64, HBA 5, HBD 1, PSA 41.05, QED 0.94
Compound (SMILES): CN1CCN(c2nccc(NCc3ccccc3)n2)CC1
InChIKey: RIUXJXNHHCERLO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.38, ALogP 1.84, HBA 5, HBD 1, PSA 44.29, QED 0.93
Compound (SMILES): CC(=O)Nc1cccc(/C(C)=N\NC(=O)c2ccc(CN(Cc3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)cc2)c1
InChIKey: LDWBOMUFSWMQIR-VQNDASPWSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 (unknown origin) assessed as reduction in CXCL10 induced calcium flux by FLIPR method
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 589.12, ALogP 5.84, HBA 5, HBD 2, PSA 107.94, QED 0.18
Compound (SMILES): CC(C)(O)C(=O)NC1CC2(CCCCC2)Oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc21
InChIKey: UTPSWDIIQDVVTK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 525.48, ALogP 7.14, HBA 4, HBD 2, PSA 71.45, QED 0.38
Compound (SMILES): C[C@H](O)C(=O)NC1CC2(CCCCC2)Oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc21
InChIKey: CBNQOXMUNJAOJO-KEJDIYNNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 511.45, ALogP 6.75, HBA 4, HBD 2, PSA 71.45, QED 0.41
Compound (SMILES): CN1CCN(c2cccc(-c3cnn4c(N)c(-c5ccc(NC(=O)Nc6ccccc6Cl)cc5)cnc34)c2)CC1
InChIKey: FRBJLBMEOUWTOH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK in human Jurkat cells assessed as ZAP70 phosphorylation by FACS assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 553.07, ALogP 5.69, HBA 7, HBD 3, PSA 103.82, QED 0.26
Compound (SMILES): CN1CCN(c2cccc(-c3cnn4c(N)c(-c5ccc(NC(=O)NCC6CCCCC6)cc5)cnc34)c2)CC1
InChIKey: WYYDKVUNYRLXHX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 538.7, ALogP 5.1, HBA 7, HBD 3, PSA 103.82, QED 0.32
Compound (SMILES): CN1CCN(c2cccc(-c3cnn4c(N)c(-c5ccc(NC(=O)N(C)C6CCCCC6)cc5)cnc34)c2)CC1
InChIKey: NXCRYXWTLYEUAS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 538.7, ALogP 5.19, HBA 7, HBD 2, PSA 95.03, QED 0.36
Compound (SMILES): O=C(NCC1CCNCC1)c1ccccc1-c1cc(Cl)ccc1F
InChIKey: FYHNYIIANJTURE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of human muscarinic M4 receptor expressed in CHO cells
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 346.83, ALogP 3.88, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): O=S(=O)(NC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@H]12)C(F)(F)F
InChIKey: VFLOCXPTWZLDFY-LCMPSIMXSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Pharmacological Assay: Gamma-secretase activity was determined as described by Zhang et al. (Biochemistry, 40(16), 5049-5055, 2001).
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 593.51, ALogP 4.9, HBA 5, HBD 1, PSA 89.54, QED 0.5
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(SCc2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIKey: UULFOUCELPTWQU-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 364.39, ALogP 3.51, HBA 6, HBD 1, PSA 112.68, QED 0.32
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1C(C2CC2)c2cn[nH]c2C(F)(F)C12CC2
InChIKey: KRXBKHKDFUKPLA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 434.39, ALogP 3.6, HBA 4, HBD 1, PSA 78.95, QED 0.75
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(N3CCN(c4ccccc4)CC3)cc2)CCOCC1
InChIKey: XFIZGIIZTOASLY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.54, ALogP 1.84, HBA 7, HBD 2, PSA 99.18, QED 0.54
Compound (SMILES): CC1CCN(c2nccc(NCc3ccccc3)n2)CC1
InChIKey: VAPRIZYIVOPQLU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 282.39, ALogP 3.33, HBA 4, HBD 1, PSA 41.05, QED 0.93
Compound (SMILES): c1ccc(CCNc2ccnc(N3CCCC3)n2)cc1
InChIKey: MIALFBONYMMUFB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE incubated with compounf for 5 mins before addition of substrate acetylthiocholine iodide by Ellman's method
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 268.36, ALogP 2.73, HBA 4, HBD 1, PSA 41.05, QED 0.9
Compound (SMILES): c1ccc(CCNc2ccnc(N3CCOCC3)n2)cc1
InChIKey: QCZVHPUPIBZBLH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.36, ALogP 1.97, HBA 5, HBD 1, PSA 50.28, QED 0.91
Compound (SMILES): c1ccc(CCNc2ccnc(N3CCSCC3)n2)cc1
InChIKey: LNJWYRWYXZPMBQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE incubated with compounf for 5 mins before addition of substrate acetylthiocholine iodide by Ellman's method
Measurement: IC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 300.43, ALogP 2.68, HBA 5, HBD 1, PSA 41.05, QED 0.92
Compound (SMILES): CN1CCN(c2nccc(NCCc3ccccc3)n2)CC1
InChIKey: WUFOFZBXUSTQCN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.41, ALogP 1.88, HBA 5, HBD 1, PSA 44.29, QED 0.91
Compound (SMILES): CC1CCN(c2nccc(NCCc3ccccc3)n2)CC1
InChIKey: JAXXPQUWOTTXGC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 296.42, ALogP 3.37, HBA 4, HBD 1, PSA 41.05, QED 0.92
Compound (SMILES): C[C@H]1CNCC[C@@H]1CNC(=O)c1c(F)cccc1-c1cccc(Cl)c1
InChIKey: ARRNZUHFFUCBML-DZGCQCFKSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of human muscarinic M4 receptor expressed in CHO cells
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 360.86, ALogP 4.12, HBA 2, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): O=C(NCC1=CCNCC1)c1c(F)cccc1-c1cccc(Cl)c1
InChIKey: MNXZAZYAHAQZFK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of human muscarinic M4 receptor expressed in CHO cells
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 344.82, ALogP 3.8, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): C[C@@H](O)C(=O)NC1CC2(CCCCC2)Oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc21
InChIKey: CBNQOXMUNJAOJO-BPNWFJGMSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 511.45, ALogP 6.75, HBA 4, HBD 2, PSA 71.45, QED 0.41
Compound (SMILES): CN1CCN(c2ccc(-c3cnn4c(N)c(-c5ccc(NC(=O)CCC6CCCC6)cc5)cnc34)cc2)CC1
InChIKey: NPSXOCPQKKCBFX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 1015 nM (pChEMBL 5.989999771118164)
Descriptors: MW 523.69, ALogP 5.31, HBA 7, HBD 2, PSA 91.79, QED 0.34
Compound (SMILES): CN1CCN(c2ccc(-c3cnn4c(N)c(-c5ccc(NC(=O)c6ccc(C(F)(F)F)cc6)cc5)cnc34)cc2)CC1
InChIKey: FIENVLBRUWEWDS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 571.61, ALogP 5.67, HBA 7, HBD 2, PSA 91.79, QED 0.28
Compound (SMILES): CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4ccc(N5CCN(C)CC5)cc4)cnn3c2N)cc1
InChIKey: DAZCBQNFGSWSQG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 4233 nM (pChEMBL 5.369999885559082)
Descriptors: MW 499.62, ALogP 4.6, HBA 8, HBD 2, PSA 101.02, QED 0.4
Compound (SMILES): CN1CCN(c2ccc(-c3cnn4c(N)c(-c5ccc(NC(=O)Oc6ccccc6)cc5)cnc34)cc2)CC1
InChIKey: QPSCCNWGOLMGKW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 519.61, ALogP 5.01, HBA 8, HBD 2, PSA 101.02, QED 0.34
Compound (SMILES): CC1CNCCC1CNC(=O)c1ccccc1-c1cccc(Cl)c1
InChIKey: COFVSAVKXZLUQG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of human muscarinic M4 receptor expressed in CHO cells
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 342.87, ALogP 3.98, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(N3CCN(c4ccccc4F)CC3)cc2)CCOCC1
InChIKey: NHBOIMAIUCLQKQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.53, ALogP 1.98, HBA 7, HBD 2, PSA 99.18, QED 0.52
Compound (SMILES): Cc1ccccc1N1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)CC1
InChIKey: HYKTXCHYRXFJMV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.57, ALogP 2.15, HBA 7, HBD 2, PSA 99.18, QED 0.52
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(N3CCN(c4ccccc4Cl)CC3)cc2)CCOCC1
InChIKey: XFCISDUWYSMJOU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.99, ALogP 2.49, HBA 7, HBD 2, PSA 99.18, QED 0.5
Compound (SMILES): CCCCn1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: HJYJEONSUZVOQP-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 468.6, ALogP 5.58, HBA 5, HBD 1, PSA 61.08, QED 0.43
Compound (SMILES): CCCC(C)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: QSFJQYWMTFBTCD-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 270.35, ALogP 1.71, HBA 3, HBD 2, PSA 89.26, QED 0.85
Compound (SMILES): CC(C)Cn1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: VHQCXUVWFNWJBR-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 468.6, ALogP 5.43, HBA 5, HBD 1, PSA 61.08, QED 0.44
Compound (SMILES): COC(=O)c1cccc2c1Oc1ccccc1N=C2
InChIKey: SDVPFOUQQWZGMJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in T-REx-HEK293 cells at 75 mV holding potential by patch-clamp electrophysiology
Measurement: EC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 253.26, ALogP 3.33, HBA 4, HBD 0, PSA 47.89, QED 0.62
Compound (SMILES): CCCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: VRJPTDKBAXVMJT-KUNQJQEJSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant beta-glucocerebrosidase at pH 5.2 after 10 mins by fluorimetry
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 319.44, ALogP -0.1, HBA 6, HBD 6, PSA 113.18, QED 0.31
Compound (SMILES): Cc1cc(CN2CCN(c3c(Br)cnc4[nH]c(N5CCN(C)CC5)nc34)CC2)no1
InChIKey: FZTUPODAEPTYNG-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 from human liver microsome by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.4, ALogP 2.09, HBA 8, HBD 1, PSA 80.56, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)NC(Sc2ccc([N+](=O)[O-])cc2)C(Cl)(Cl)Cl)cc1
InChIKey: XFAKQJSOOQVAHX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel assessed as inhibition of cynnamaldehyde-induced response
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 419.72, ALogP 5.12, HBA 4, HBD 1, PSA 72.24, QED 0.24
Compound (SMILES): Oc1nc(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2
InChIKey: KLGQSVMIPOVQAX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Binding affinity to full-length human recombinant TNSK2 expressed in Escherichia coli by isothermal titration calorimetry
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 312.32, ALogP 3.66, HBA 4, HBD 1, PSA 46.01, QED 0.87
Compound (SMILES): C/C=C/C[C@@H](C)C(=O)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: YJDYDFNKCBANTM-QCWCSKBGSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) (Digoxin: 5 uM) in Caco-2 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1214.65
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(=O)O
InChIKey: GNWWFEVBHYESNK-XGGJEREUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 296.48, ALogP 5.22, HBA 2, HBD 1, PSA 37.3, QED 0.44
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIKey: MYHXHCUNDDAEOZ-FOSBLDSVSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 334.46, ALogP 4.06, HBA 3, HBD 2, PSA 74.6, QED 0.42
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O
InChIKey: BGKHCLZFGPIKKU-LDDQNKHRSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at Nurr1 in human SK-N-BE(2)-C cells measured by Gal4-based luciferase reporter gene assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 336.47, ALogP 4.28, HBA 3, HBD 2, PSA 74.6, QED 0.39
Compound (SMILES): CC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: HEQDZPHDVAOBLN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel expressed in HEK293 cells assessed as inhibition of cinnamaldehyde-induced intracellular calcium influx by FLIPR
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 355.4, ALogP 1.2, HBA 7, HBD 1, PSA 90.92, QED 0.76
Compound (SMILES): CCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: GOWXONIFDQHALJ-ZDVFKUJDSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.47, ALogP -1.09, HBA 9, HBD 6, PSA 143.89, QED 0.28
Compound (SMILES): CCCCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: DCJWZIGHKBTFDW-OXHPVDPFSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.52, ALogP -0.3, HBA 9, HBD 6, PSA 143.89, QED 0.26
Compound (SMILES): COC(=O)c1cccc2c1Cc1ccccc1N=C2
InChIKey: RNCCOSMXJQOWRS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in T-REx-HEK293 cells assessed as time point of maximal current amplitude by patch-clamp electrophysiology
Measurement: EC50 = 4.365 nM (pChEMBL 8.359999656677246)
Descriptors: MW 251.28, ALogP 3.13, HBA 3, HBD 0, PSA 38.66, QED 0.62
Compound (SMILES): O=C(O)c1ccc2ccccc2c1O.OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: XTZNCVSCVHTPAI-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): O=C(Cc1ccccc1)Nc1cc2cc[nH]c(=O)c2cc1Cl
InChIKey: NUMKSHPDXMTIAA-UHFFFAOYSA-N
Target: Cell division control protein 42 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P60953
Assay: Inhibition of CDc42
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 312.76, ALogP 3.36, HBA 2, HBD 2, PSA 61.96, QED 0.78
Compound (SMILES): NC(C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl)c1ccccc1
InChIKey: LZKXNZXRQFFQAH-UHFFFAOYSA-N
Target: Myotonin-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q09013
Assay: Inhibition of DMPK
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 327.77, ALogP 2.82, HBA 3, HBD 3, PSA 87.98, QED 0.69
Compound (SMILES): CNC(C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl)c1ccccc1
InChIKey: SAGGCAPQVJYEGE-UHFFFAOYSA-N
Target: Cell division control protein 42 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P60953
Assay: Inhibition of CDc42
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 341.8, ALogP 3.08, HBA 3, HBD 3, PSA 73.99, QED 0.68
Compound (SMILES): O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)C(NC1CC1)c1ccccc1
InChIKey: SKYALJGMRAGHEN-UHFFFAOYSA-N
Target: Cell division control protein 42 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P60953
Assay: Inhibition of CDc42
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 367.84, ALogP 3.61, HBA 3, HBD 3, PSA 73.99, QED 0.64
Compound (SMILES): CN(C)C(C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl)c1ccccc1
InChIKey: SWUSXUHTTZKEQG-UHFFFAOYSA-N
Target: Cell division control protein 42 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P60953
Assay: Inhibition of CDc42
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 355.83, ALogP 3.42, HBA 3, HBD 2, PSA 65.2, QED 0.75
Compound (SMILES): O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)[C@@H]1CNC[C@H]1c1ccc(Cl)cc1
InChIKey: XBFAFSAUQFDEOK-JKSUJKDBSA-N
Target: Cell division control protein 42 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P60953
Assay: Inhibition of CDC42
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 402.28, ALogP 3.78, HBA 3, HBD 3, PSA 73.99, QED 0.62
Compound (SMILES): CCCc1nc(C)c2c(NS(C)(=O)=O)nc3ccc(OC)nc3n12
InChIKey: WYHTXPAKFZNNJB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A
Measurement: IC50 = 561 nM (pChEMBL 6.25)
Descriptors: MW 349.42, ALogP 1.92, HBA 7, HBD 1, PSA 98.48, QED 0.76
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C
InChIKey: IEWYEWDDQWYJLU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as pyruvate formation after 1 hr by fluorescent pyruvate kinase-lactate dehydrogenase coupled secondary assay
Measurement: AC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 327.38, ALogP 3.45, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): Cc1cc(OCCCNCCc2c[nH]cn2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: DTGZGHPOXFQXNP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q91ZY2
Assay: Displacement of [3H]histamine from mouse recombinant histamine H4 receptor
Measurement: EC50 = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 407.49, ALogP 4.31, HBA 4, HBD 3, PSA 78.62, QED 0.36
Compound (SMILES): Cc1c(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)sc2nc3ccccc3n12
InChIKey: JHZTZJQZFCCJBJ-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 426.59, ALogP 6.1, HBA 5, HBD 0, PSA 33.43, QED 0.35
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3cn4c(n3)SCC4)ccc2c1
InChIKey: UWCNFUQEKWPTHW-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 364.52, ALogP 4.23, HBA 5, HBD 0, PSA 33.95, QED 0.69
Compound (SMILES): Cc1nc2ccccn2c1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: KOLWUEPBLSFTTN-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 370.5, ALogP 4.88, HBA 4, HBD 0, PSA 33.43, QED 0.51
Compound (SMILES): O=C(CNCc1ccccc1)Nc1cc2cc[nH]c(=O)c2cc1Cl
InChIKey: UIWCYNRIHYQWRJ-UHFFFAOYSA-N
Target: Cell division control protein 42 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P60953
Assay: Inhibition of CDc42
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 341.8, ALogP 2.91, HBA 3, HBD 3, PSA 73.99, QED 0.67
Compound (SMILES): CCc1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C
InChIKey: VWLICWIIYRNSBY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M1 isoform. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 341.41, ALogP 3.7, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): Cn1c2ccsc2c2cnn(Cc3ccccc3F)c(=O)c21
InChIKey: HIZGLSDRZMTSGJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 318.4 nM (pChEMBL 6.5)
Descriptors: MW 313.36, ALogP 3.14, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): COc1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C
InChIKey: PFZLVRJOFMJDJK-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 343.38, ALogP 3.15, HBA 6, HBD 0, PSA 49.05, QED 0.57
Compound (SMILES): CSc1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C
InChIKey: KNCIHDGEEMFGMQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 359.45, ALogP 3.86, HBA 6, HBD 0, PSA 39.82, QED 0.52
Compound (SMILES): Cn1c2cc([S+](C)[O-])sc2c2cnn(Cc3ccccc3F)c(=O)c21
InChIKey: QWORNIYQFHGHHU-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 375.45, ALogP 2.87, HBA 6, HBD 0, PSA 62.88, QED 0.52
Compound (SMILES): Cc1cc(OCCCN2CCc3nc[nH]c3C2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: MGPIMNVSULKFFK-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q91ZY2
Assay: Displacement of [3H]histamine from mouse recombinant histamine H4 receptor
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 419.5, ALogP 4.54, HBA 4, HBD 2, PSA 69.83, QED 0.45
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3ccc4nccnc4c3)ccc2c1
InChIKey: PPMCUVCEZBSOGR-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 368.48, ALogP 4.87, HBA 4, HBD 0, PSA 41.91, QED 0.52
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3ccc(C#N)s3)ccc2c1
InChIKey: MHAQFNSWCQLYOT-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 347.49, ALogP 4.86, HBA 4, HBD 0, PSA 39.92, QED 0.68
Compound (SMILES): CCOC(=N)c1ccc(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)s1
InChIKey: FWRAPQVKJFNVCO-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 393.56, ALogP 5.35, HBA 5, HBD 1, PSA 49.21, QED 0.45
Compound (SMILES): CC(C)[C@]1(C)SC(N[C@H]2C[C@@H]3CC[C@H]2C3)=NC1=O
InChIKey: YCNCXQNUXCHRRX-ZHPDPMBESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]-cortisone human 17beta-HSD1 expressed in HEK293 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 266.41, ALogP 2.81, HBA 3, HBD 1, PSA 41.46, QED 0.84
Compound (SMILES): Cn1c2cc([N+](=O)[O-])sc2c2cnn(Cc3ccccc3F)c(=O)c21
InChIKey: AKETZYLTCMETAG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M1 isoform. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 358.35, ALogP 3.05, HBA 7, HBD 0, PSA 82.96, QED 0.42
Compound (SMILES): CC(=O)Nc1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C
InChIKey: GKYHNFMHUDRFJO-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 370.41, ALogP 3.1, HBA 6, HBD 1, PSA 68.92, QED 0.6
Compound (SMILES): Cn1c2cc(C#N)sc2c2cnn(Cc3ccccc3F)c(=O)c21
InChIKey: SMHBUEWLEDJPBO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 338.37, ALogP 3.01, HBA 6, HBD 0, PSA 63.61, QED 0.56
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3ccccn3)ccc2c1
InChIKey: LYWRKVXAAMHTBS-MRXNPFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 317.44, ALogP 4.32, HBA 3, HBD 0, PSA 29.02, QED 0.72
Compound (SMILES): Cc1nc(-c2ccncc2)sc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: YCFCCUQNGIHNCB-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 414.58, ALogP 5.76, HBA 5, HBD 0, PSA 41.91, QED 0.42
Compound (SMILES): O=C(CCCCN1CCOCC1)Nc1ccc(-c2cccnc2)cc1
InChIKey: XCHIZTUBUXZESJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Partial agonist activity at wild type rat recombinant alpha7 nAChR expressed in Xenopus oocyte by voltage clamp electrophysiology assay
Measurement: EC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 339.44, ALogP 3.19, HBA 4, HBD 1, PSA 54.46, QED 0.79
Compound (SMILES): CC(C)NS(=O)(=O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: ZLLNZPHWDAFSSY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 477.48, ALogP 5.54, HBA 4, HBD 1, PSA 63.99, QED 0.38
Compound (SMILES): O=S(=O)(Nc1ccccc1)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: KITMBHWKRRKXPH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as inhibition of dexamethasone-induced luciferase transactivation activity after 24 hrs
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 511.5, ALogP 6.65, HBA 4, HBD 1, PSA 63.99, QED 0.27
Compound (SMILES): CCNS(=O)(=O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: WAKOIDMSJVVKKI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to AR
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 463.46, ALogP 5.15, HBA 4, HBD 1, PSA 63.99, QED 0.42
Compound (SMILES): O=S(=O)(NCCO)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: IEZFNUXVGKYXMU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to AR
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 479.46, ALogP 4.12, HBA 5, HBD 2, PSA 84.22, QED 0.41
Compound (SMILES): CCCc1nc(C)c2c(C)nc3ccc(OC)nc3n12
InChIKey: YNADXFWEXJTQSZ-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Bos taurus
UniProt: P11541
Assay: Inhibition of recombinant bovine PDE6A using [3H]cGMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 270.34, ALogP 2.86, HBA 5, HBD 0, PSA 52.31, QED 0.73
Compound (SMILES): Cn1c2cc(C=O)sc2c2cnn(Cc3ccccc3F)c(=O)c21
InChIKey: WZZCTWMITOXLPX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 341.37, ALogP 2.95, HBA 6, HBD 0, PSA 56.89, QED 0.54
Compound (SMILES): Cn1c2cc(CO)sc2c2cnn(Cc3ccccc3F)c(=O)c21
InChIKey: VHZPNPZGXXDCOL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 343.38, ALogP 2.63, HBA 6, HBD 1, PSA 60.05, QED 0.62
Compound (SMILES): Cn1c2cc(B(O)O)sc2c2cnn(Cc3ccccc3F)c(=O)c21
InChIKey: QFALPJSEBRWNQT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M1 isoform. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.18
Compound (SMILES): CC(=O)c1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C
InChIKey: VQFDKGMHSLXKBA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M1 isoform. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 355.39, ALogP 3.34, HBA 6, HBD 0, PSA 56.89, QED 0.53
Compound (SMILES): CC(O)c1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C
InChIKey: JSCKNKLLUFQKEX-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Liver Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 357.41, ALogP 3.19, HBA 6, HBD 1, PSA 60.05, QED 0.61
Compound (SMILES): CCN1CCC(CNc2nccc(-c3cccnc3Oc3ccc(Nc4nc5ccccc5[nH]4)c4ccccc34)n2)CC1
InChIKey: QSIAXFKUFXOHHK-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 570.7, ALogP 7.25, HBA 8, HBD 3, PSA 103.88, QED 0.17
Compound (SMILES): CN1CCCC1CCNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)c3ccccc23)n1
InChIKey: SBSYQSASKXLENU-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 556.67, ALogP 7, HBA 8, HBD 3, PSA 103.88, QED 0.17