lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)N1CCC(CNC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)CC(c4ccccc4)c4ccccc4)CC(=O)N32)CC1
InChIKey: NWYOPISXRMNIBC-AHWVRZQESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of amidolytic activity of thrombin
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 566.73, ALogP 1.55, HBA 5, HBD 3, PSA 139.9, QED 0.33
Compound (SMILES): O=C1NC(=O)C(Cc2ccc3c(c2)CC[C@H](Cc2ccccc2)O3)S1
InChIKey: MVDXXGIBARMXSA-PYUWXLGESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at Homo sapiens (human) PPARgamma
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 353.44, ALogP 3.52, HBA 4, HBD 1, PSA 55.4, QED 0.91
Compound (SMILES): N=C(N)[C@H]1CC[C@H](CNC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)C(c4ccccc4)c4ccccc4)CC(=O)N32)CC1
InChIKey: YEOJQWOYQKEBNY-VDVKDMFPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of amidolytic activity of thrombin
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 551.71, ALogP 2.64, HBA 5, HBD 3, PSA 136.66, QED 0.34
Compound (SMILES): CCCCCN1CCN(c2nc3ccccc3n2CCOCC)CC1
InChIKey: DGHUDWCSQDHCNN-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro inhibition of histamine-induced contractions in guinea pig ileum
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 344.5, ALogP 3.39, HBA 5, HBD 0, PSA 33.53, QED 0.65
Compound (SMILES): CCSCCCn1c(N2CCN(C)CC2)nc2ccccc21
InChIKey: OVLKRWBEMRCJCA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro inhibition of histamine-induced contractions in guinea pig ileum
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 318.49, ALogP 2.93, HBA 5, HBD 0, PSA 24.3, QED 0.76
Compound (SMILES): CCSCCn1c(N2CCN(C)CC2)nc2ccccc21
InChIKey: QYRHKQKNXCZUQV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro inhibition of histamine-induced contractions in guinea pig ileum
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 304.46, ALogP 2.54, HBA 5, HBD 0, PSA 24.3, QED 0.79
Compound (SMILES): CN1CC=C(c2ncccc2F)CC1
InChIKey: QDFJXDYUWBKCEZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prazosin from calf cerebral cortex alpha-1 adrenergic receptor
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 192.24, ALogP 1.94, HBA 2, HBD 0, PSA 16.13, QED 0.68
Compound (SMILES): CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
InChIKey: HYAFETHFCAUJAY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Partial agonist activity at human PPARalpha transfected in HEK293T cells incubated for 1 hrs and measured after 45 mins of shaking by chemiluminescence based dual fluorescence reporter gene assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 356.45, ALogP 3.16, HBA 5, HBD 1, PSA 68.29, QED 0.83
Compound (SMILES): CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1nc2ccccc2o1
InChIKey: ZYKPNHFCNSVFNF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of [125I]SB 236636 binding to human PPAR gamma receptor
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 397.46, ALogP 3.24, HBA 7, HBD 1, PSA 84.67, QED 0.66
Compound (SMILES): CCOCCn1c(N2CCNCC2)nc2ccccc21
InChIKey: BGYDYFZTTYHHAL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro inhibition of histamine-induced contractions in guinea pig ileum
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 274.37, ALogP 1.48, HBA 5, HBD 1, PSA 42.32, QED 0.84
Compound (SMILES): CN1CCN(c2nc3ccccc3n2CCOCc2ccccc2)CC1
InChIKey: ZVPHXWZTJRHUCF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro inhibition of histamine-induced contractions in guinea pig ileum
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 350.47, ALogP 3, HBA 5, HBD 0, PSA 33.53, QED 0.64
Compound (SMILES): CCN(C(=O)c1cn(-c2cc(OC)cc(OC)c2)c2cc(OCCCCCCCC[N+]34CCN(CC3)CC4)ccc2c1=O)c1cc(F)cc(F)c1.[Br-]
InChIKey: PLHDJOJWIBZONA-UHFFFAOYSA-M
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro Inhibition of apical sodium-dependent bile acid transporter by measuring the uptake of [3H]taurocholate in hamster ileal ring
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 703.85, ALogP 6.82, HBA 7, HBD 0, PSA 73.24, QED 0.09
Compound (SMILES): c1ccc(-c2cc[nH]n2)c(NCC2=NCCN2)c1
InChIKey: XQORNBVCMJFJOC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonism of human alpha-1A adrenergic receptor expressed in rat 1 fibroblast cells
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 241.3, ALogP 1.49, HBA 4, HBD 3, PSA 65.1, QED 0.76
Compound (SMILES): CCn1cc(-c2ccccc2NCC2=NCCN2)cn1
InChIKey: UKWYQJMWISEHPK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonism of human alpha-1A adrenergic receptor expressed in rat 1 fibroblast cells
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 269.35, ALogP 1.98, HBA 5, HBD 2, PSA 54.24, QED 0.87
Compound (SMILES): Cn1cc(-c2ccccc2NCC2=NCCN2)cn1
InChIKey: KEHDGXFGMIOLCR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonism of human alpha-1A adrenergic receptor expressed in rat 1 fibroblast cells
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 255.32, ALogP 1.5, HBA 5, HBD 2, PSA 54.24, QED 0.87
Compound (SMILES): Cc1n[nH]c(-c2ccccc2NCC2=NCCN2)n1
InChIKey: LXHKMUZCGIOORY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonism of human alpha-1A adrenergic receptor expressed in rat 1 fibroblast cells
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 256.31, ALogP 1.19, HBA 5, HBD 3, PSA 77.99, QED 0.77
Compound (SMILES): CCCCOCCn1c(N2CCN(C)CC2)nc2ccccc21
InChIKey: WVPCZNLUIGFXLI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro inhibition of histamine-induced contractions in guinea pig ileum
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 316.45, ALogP 2.6, HBA 5, HBD 0, PSA 33.53, QED 0.74
Compound (SMILES): CCCCCn1c(N2CCN(C)CC2)nc2ccccc21
InChIKey: SYXJCESSJGJJQT-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro inhibition of histamine-induced contractions in guinea pig ileum
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 286.42, ALogP 2.98, HBA 4, HBD 0, PSA 24.3, QED 0.79
Compound (SMILES): COCCCn1c(N2CCN(C)CC2)nc2ccccc21
InChIKey: QMWNXIMWARLCBJ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro inhibition of histamine-induced contractions in guinea pig ileum
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 288.39, ALogP 1.82, HBA 5, HBD 0, PSA 33.53, QED 0.79
Compound (SMILES): CCOCCn1c(N2CCN(C)CC2)nc2ccccc21
InChIKey: GARASDOODWWZMF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro inhibition of histamine-induced contractions in guinea pig ileum
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 288.39, ALogP 1.82, HBA 5, HBD 0, PSA 33.53, QED 0.79
Compound (SMILES): CCCOCn1c(N2CCN(C)CC2)nc2ccccc21
InChIKey: UDRSGWPVIQGVPP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro inhibition of histamine-induced contractions in guinea pig ileum
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 288.39, ALogP 2.17, HBA 5, HBD 0, PSA 33.53, QED 0.79
Compound (SMILES): C[C@@H]([C@@H](O)c1ccc(O)cc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: QEMSVZNTSXPFJA-HNAYVOBHSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP101606 from NR2B in rat brain minus cerebellum membrane
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 327.42, ALogP 2.8, HBA 4, HBD 3, PSA 63.93, QED 0.81
Compound (SMILES): Cc1cc(C(=N)N)ccc1CNC(=O)[C@@H]1CC[C@H]2CN(S(=O)(=O)C(c3ccccc3)c3ccccc3)CC(=O)N21
InChIKey: VHSKOSCNPJVNRF-UIOOFZCWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of amidolytic activity of thrombin
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 559.69, ALogP 2.69, HBA 5, HBD 3, PSA 136.66, QED 0.29
Compound (SMILES): Nc1ccc(CNC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)CC(c4ccccc4)c4ccccc4)CC(=O)N32)cn1
InChIKey: ONDQNRKGEUDKKY-ZCYQVOJMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of amidolytic activity of thrombin
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 533.65, ALogP 2.12, HBA 6, HBD 2, PSA 125.7, QED 0.46
Compound (SMILES): CN1CCN(c2nc3ccccc3n2CCOc2ccccc2)CC1
InChIKey: DFQPTNCRXWRZKR-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro inhibition of histamine-induced contractions in guinea pig ileum
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 336.44, ALogP 2.87, HBA 5, HBD 0, PSA 33.53, QED 0.72
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)[C@@H]1CC[C@H]2CN(S(=O)(=O)CC(c3ccccc3)c3ccccc3)CC(=O)N21
InChIKey: WBNHZAYQQLAGBD-AHWVRZQESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of amidolytic activity of thrombin
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 547.68, ALogP 2.43, HBA 6, HBD 2, PSA 125.7, QED 0.45
Compound (SMILES): CC(C)n1ncnc1-c1ccccc1NCC1=NCCN1
InChIKey: XAYQDNQPTLHHFC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonism of human alpha-1A adrenergic receptor expressed in rat 1 fibroblast cells
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 284.37, ALogP 1.94, HBA 6, HBD 2, PSA 67.13, QED 0.88
Compound (SMILES): O=C(O)[C@H]1CCC[C@@H]1c1nc2cc(F)ccc2n1Cc1ccc(Cl)cc1
InChIKey: CSTPMVHHUHISBQ-HOTGVXAUSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Tested in vitro for inhibition constant against TXA2 / PGH-2 receptor using [125I]PTA-OH binding affinity to human platelets
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 372.83, ALogP 4.85, HBA 3, HBD 1, PSA 55.12, QED 0.71
Compound (SMILES): CSc1ccc(Cn2c(CC(C)(C)CC(=O)O)nc3cc(Cl)cnc32)cc1
InChIKey: RXQUMYDQKWIOQS-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Tested in vitro for inhibition constant against TXA2 / PGH-2 receptor using [125I]PTA-OH binding affinity to human platelets
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 403.94, ALogP 4.9, HBA 5, HBD 1, PSA 68.01, QED 0.57
Compound (SMILES): CCN(CC)c1nc(C)nc2c1sc(=S)n2-c1c(C)cc(C)cc1C
InChIKey: YCKGLHFFHLFPGC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1 expressed in HEK 293E cells using [125I]TYR-oCRH
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 372.56, ALogP 5.29, HBA 6, HBD 0, PSA 33.95, QED 0.58
Compound (SMILES): Nc1nc(NCCCCCCCNS(=O)(=O)c2cccc3ccccc23)nc2ccccc12
InChIKey: GKMJVIHNEUCECB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonistic activity against neuropeptide Y receptor type 5 subtype stably expressed in LM(tk-)cells
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 463.61, ALogP 4.71, HBA 6, HBD 3, PSA 110, QED 0.28
Compound (SMILES): O=C(O[C@H]1CC[C@H](Nc2nc(Nc3ccccc3)c3ccccc3n2)CC1)c1ccccc1
InChIKey: GSYQNPWHUNGFJL-HZCBDIJESA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonistic activity against neuropeptide Y receptor type 5 subtype stably expressed in LM(tk-)cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 438.53, ALogP 5.95, HBA 6, HBD 2, PSA 76.14, QED 0.36
Compound (SMILES): CC(=O)O[C@H]1CC[C@H](Nc2nc(Nc3ccccc3)c3ccccc3n2)CC1
InChIKey: ILTWEJJNFNHNJJ-IYARVYRRSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonistic activity against neuropeptide Y receptor type 5 subtype stably expressed in LM(tk-)cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 376.46, ALogP 4.66, HBA 6, HBD 2, PSA 76.14, QED 0.63
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)Cc4ccccc4)CC(=O)N32)cc1
InChIKey: YAQHMAIZFKGTCA-PMACEKPBSA-N
Target: Prothrombin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18292
Assay: In vitro ability to inhibit the amidolytic activity of thrombin
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 469.57, ALogP 0.79, HBA 5, HBD 3, PSA 136.66, QED 0.41
Compound (SMILES): N[C@H]1CC[C@H](CNC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)C(c4ccccc4)c4ccccc4)CC(=O)N32)CC1
InChIKey: RBFBEYDGNMFDGZ-VDVKDMFPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of amidolytic activity of thrombin
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 524.69, ALogP 2.41, HBA 5, HBD 2, PSA 112.81, QED 0.58
Compound (SMILES): CCNC(=O)C1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChIKey: JADDQZYHOWSFJD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 308.3, ALogP -1.84, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C=C\C(CCCC(=O)O)CCC(=O)NO
InChIKey: AJIWAGVQMHGGLI-XTDASVJISA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase from rat basophilic leukemia cells.
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 391.55, ALogP 5.73, HBA 3, HBD 3, PSA 86.63, QED 0.1
Compound (SMILES): CCN(C(=O)c1cn(-c2cc(OC)cc(OC)c2)c2cc(OCCCCCCC[N+]34CCN(CC3)CC4)ccc2c1=O)c1cc(F)cc(F)c1.[Br-]
InChIKey: XZILXKPBJROPLX-UHFFFAOYSA-M
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro Inhibition of apical sodium-dependent bile acid transporter by measuring the uptake of [3H]taurocholate in hamster ileal ring
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 689.82, ALogP 6.43, HBA 7, HBD 0, PSA 73.24, QED 0.11
Compound (SMILES): O=C(O)[C@H]1CC[C@@H]1c1nc2cc(F)ccc2n1Cc1ccc(Cl)cc1
InChIKey: ZCNNJVHQDCMCNZ-GJZGRUSLSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Tested in vitro for inhibition constant against TXA2 / PGH-2 receptor using [125I]PTA-OH binding affinity to human platelets
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 358.8, ALogP 4.46, HBA 3, HBD 1, PSA 55.12, QED 0.75
Compound (SMILES): CC(C)(CC(=O)O)Cc1nc2ccccc2n1Cc1ccc([N+](=O)[O-])cc1
InChIKey: SBWBKVBFKWCOKQ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Tested in vitro for inhibition constant against TXA2 / PGH-2 receptor using [125I]PTA-OH binding affinity to human platelets
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 367.4, ALogP 4.04, HBA 5, HBD 1, PSA 98.26, QED 0.5
Compound (SMILES): CC(C)(CC(=O)O)Cc1nc2ccccc2n1Cc1ccc(Cl)cc1
InChIKey: CMHWPXSZUPSRNR-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Tested in vitro for inhibition constant against TXA2 / PGH-2 receptor using [125I]PTA-OH binding affinity to human platelets
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 356.85, ALogP 4.78, HBA 3, HBD 1, PSA 55.12, QED 0.69
Compound (SMILES): O=C(NCc1ccc2[nH]cnc2c1)[C@@H]1CC[C@H]2CN(S(=O)(=O)C(c3ccccc3)c3ccccc3)CC(=O)N21
InChIKey: NATAPHZBRGVFBE-OZXSUGGESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of amidolytic activity of thrombin
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 543.65, ALogP 2.97, HBA 5, HBD 2, PSA 115.47, QED 0.37
Compound (SMILES): CC(C)(CCC(=O)O)Cc1nc2cc(F)ccc2n1Cc1ccc(Cl)cc1
InChIKey: JPRTVHFLAMHWIX-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Tested in vitro for inhibition constant against TXA2 / PGH-2 receptor using [125I]PTA-OH binding affinity to human platelets
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 388.87, ALogP 5.31, HBA 3, HBD 1, PSA 55.12, QED 0.6
Compound (SMILES): O=C(O)CCc1nc2cc(F)ccc2n1Cc1ccc(Cl)cc1
InChIKey: AOOOZXBUFXKFSN-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Tested in vitro for inhibition constant against TXA2 / PGH-2 receptor using [125I]PTA-OH binding affinity to human platelets
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 332.76, ALogP 3.89, HBA 3, HBD 1, PSA 55.12, QED 0.77
Compound (SMILES): COC(=O)c1ccccc1NCC1=NCCN1
InChIKey: CGAOZWXESGMCAM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist potency against cloned human alpha 1A adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 233.27, ALogP 0.89, HBA 5, HBD 2, PSA 62.72, QED 0.76
Compound (SMILES): c1ccc(-c2nc[nH]n2)c(NCC2=NCCN2)c1
InChIKey: LLBMIYKGBZNMOP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonism of human alpha-1A adrenergic receptor expressed in rat 1 fibroblast cells
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 242.29, ALogP 0.89, HBA 5, HBD 3, PSA 77.99, QED 0.74
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](C)C(=O)O
InChIKey: DEFJQIDDEAULHB-IMJSIDKUSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: TP_TRANSPORTER: inhibition of Gly-Sar uptake (Gly-Sar: 25000 uM) in PEPT1-expressing CHO cells
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 160.17, ALogP -1.08, HBA 3, HBD 3, PSA 92.42, QED 0.49
Compound (SMILES): N[C@@H](Cc1c[nH]cn1)C(=O)O
InChIKey: HNDVDQJCIGZPNO-YFKPBYRVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 155.16, ALogP -0.64, HBA 3, HBD 3, PSA 92, QED 0.54
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCS(=O)(=O)[C@H]1C1CCCC1
InChIKey: SCVGALCLJNKWJI-MXKPVQFSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 631.88, ALogP 4.23, HBA 7, HBD 3, PSA 125.04, QED 0.37
Compound (SMILES): CC(C)(CC(=O)O)Cc1nc2cc(Cl)ccc2n1Cc1ccc(Cl)c(Cl)c1
InChIKey: KFXJTWVHGBQEEF-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Tested in vitro for inhibition constant against TXA2 / PGH-2 receptor using [125I]PTA-OH binding affinity to human platelets
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 425.74, ALogP 6.09, HBA 3, HBD 1, PSA 55.12, QED 0.52
Compound (SMILES): CC[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIKey: DQMCOXURPZMVFV-XTXCQKKVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested against S2-binding site of HIV-1 protease
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 591.82, ALogP 3.45, HBA 7, HBD 3, PSA 125.04, QED 0.4
Compound (SMILES): CC(C)(CC(=O)O)Cc1nc2cc(F)ccc2n1Cc1ccc(Cl)cc1
InChIKey: XKGDERIYYDNMFJ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Tested in vitro for inhibition constant against TXA2 / PGH-2 receptor using [125I]PTA-OH binding affinity to human platelets
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 374.84, ALogP 4.92, HBA 3, HBD 1, PSA 55.12, QED 0.67
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C=C\C1CCCC(=O)O1
InChIKey: QZMAEYDIHWEEAF-XTDASVJISA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase from rat basophilic leukemia cells.
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 302.46, ALogP 5.67, HBA 2, HBD 0, PSA 26.3, QED 0.22
Compound (SMILES): CCN(C(=O)C1=CCCC1C(=O)NCc1ccc(C(=N)N)cc1)c1cccc(F)c1
InChIKey: AYMVAYJDPOPESD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory concentration of compound against human thrombin
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 408.48, ALogP 3.12, HBA 3, HBD 3, PSA 99.28, QED 0.48
Compound (SMILES): CN(C)Cc1ccc(Nc2ccc(NC(=O)CCCCCC(=O)Nc3cccc(Sc4ccc(Br)cc4NC(=O)CCN4CCN(C)CC4)c3)c3c2C(=O)c2ccccc2C3=O)cc1
InChIKey: FAFWUKANGIUNBE-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of trypanothione reductase from Trypanosoma cruzi, in the presence 57 uM of trypanothione T(SH)2
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 945, ALogP 9.28, HBA 10, HBD 4, PSA 143.19, QED 0.06
Compound (SMILES): CN1CCN(CCC(=O)Nc2cc(Br)ccc2Sc2cccc(NC(=O)CCCCCC(=O)Nc3ccc(N)c4c3C(=O)c3ccccc3C4=O)c2)CC1
InChIKey: MGMIEHCUSMUFDU-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of trypanothione reductase from Trypanosoma cruzi, in the presence 57 uM of trypanothione T(SH)2
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 811.8, ALogP 7.06, HBA 9, HBD 4, PSA 153.94, QED 0.07
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)CC(c4ccccc4)c4ccccc4)CC(=O)N32)cc1
InChIKey: CTXOPIKSHHQGMK-BDYUSTAISA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of amidolytic activity of thrombin
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 559.69, ALogP 2.42, HBA 5, HBD 3, PSA 136.66, QED 0.27
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: PJMPHNIQZUBGLI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement [3H]-naloxone from the Opioid receptor mu 1 isolated from rat brain membrane.
Measurement: Ki = 2.16 nM (pChEMBL 8.670000076293945)
Descriptors: MW 336.48, ALogP 4.14, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): O=S(=O)(Nc1ccc2ccc(OCc3ccc4ccccc4n3)cc2c1)C(F)(F)F
InChIKey: VAXFCHHCDMSTSK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory concentration to inhibit 5-lipoxygenase in the rat
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 432.42, ALogP 5.23, HBA 4, HBD 1, PSA 68.29, QED 0.47
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCS(=O)(=O)[C@@H]1C1CCCC1
InChIKey: SCVGALCLJNKWJI-VKKKTGERSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 631.88, ALogP 4.23, HBA 7, HBD 3, PSA 125.04, QED 0.37
Compound (SMILES): CC(C)[C@H]1[C@@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIKey: DYRQCFKJNPXYSL-QXWHLYFESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested against S2-binding site of HIV-1 protease
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 605.84, ALogP 3.69, HBA 7, HBD 3, PSA 125.04, QED 0.39
Compound (SMILES): Nc1cc(Cl)nc2c1ncn2C1CCC(CO)O1
InChIKey: YVHAWFAZBNGIEP-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition calf intestine adenosine deaminase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 268.7, ALogP 1.34, HBA 6, HBD 2, PSA 86.19, QED 0.8
Compound (SMILES): COc1ccc(Cn2c(CC(C)(C)CC(=O)O)nc3cc(F)ccc32)cc1
InChIKey: HGJHCDQVMUEIIK-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Tested in vitro for inhibition constant against TXA2 / PGH-2 receptor using [125I]PTA-OH binding affinity to human platelets
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 370.42, ALogP 4.28, HBA 4, HBD 1, PSA 64.35, QED 0.67
Compound (SMILES): CSc1ccc(Cn2c(CC(C)(C)CC(=O)O)nc3cc(F)ccc32)cc1
InChIKey: DQZCXKDUEPLKRN-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Tested in vitro for inhibition constant against TXA2 / PGH-2 receptor using [125I]PTA-OH binding affinity to human platelets
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 386.49, ALogP 4.99, HBA 4, HBD 1, PSA 55.12, QED 0.58
Compound (SMILES): CCN(CC)C(=O)CCCC(=O)Nc1cccc(Sc2ccc(Br)cc2NC(=O)CCN2CCN(C)CC2)c1
InChIKey: GWNMKDSFGVSLFZ-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of trypanothione reductase from Trypanosoma cruzi, in the presence 57 uM of trypanothione T(SH)2
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 618.64, ALogP 5.15, HBA 6, HBD 2, PSA 84.99, QED 0.32
Compound (SMILES): c1ccc(Nc2nc(NC3CCCCC3)nc3ccccc23)cc1
InChIKey: GOIQJXQZSVOPKU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonistic activity against neuropeptide Y receptor type 5 subtype stably expressed in LM(tk-)cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 318.42, ALogP 5.12, HBA 4, HBD 2, PSA 49.84, QED 0.7
Compound (SMILES): c1ccc(-c2nnc(-c3ccccc3)nn2)cc1
InChIKey: XAUWSIIGUUMHQQ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 234.26, ALogP 2.6, HBA 4, HBD 0, PSA 51.56, QED 0.68
Compound (SMILES): N=C(N)N1CCC(CNC(=O)[C@@H]2CC[C@H]3CN(C(=O)CC(c4ccccc4)c4ccccc4)CC(=O)N32)CC1
InChIKey: UYTHUFLQSSBJDC-AHWVRZQESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of amidolytic activity of thrombin
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 530.67, ALogP 2.13, HBA 4, HBD 3, PSA 122.83, QED 0.37
Compound (SMILES): CN1CC=C(c2ccncc2F)CC1
InChIKey: OXLXXCSCZVRSSJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prazosin from calf cerebral cortex alpha-1 adrenergic receptor
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 192.24, ALogP 1.94, HBA 2, HBD 0, PSA 16.13, QED 0.68
Compound (SMILES): N=C(N)c1ccc2c(c1)CCC2NC(=O)[C@@H]1CC[C@H]2CN(S(=O)(=O)C(c3ccccc3)c3ccccc3)CC(=O)N21
InChIKey: YHXWUDONUMFBDD-VNBODJOOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of amidolytic activity of thrombin
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 571.7, ALogP 2.87, HBA 5, HBD 3, PSA 136.66, QED 0.3
Compound (SMILES): CCOCCn1c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2ccccc21
InChIKey: GUSFNONLTZZAII-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro inhibition of histamine-induced contractions in guinea pig ileum
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 440.59, ALogP 4.98, HBA 5, HBD 0, PSA 33.53, QED 0.36
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2C1CC(O)C(CO)O1
InChIKey: PTOAARAWEBMLNO-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 79892 nM (pChEMBL 4.099999904632568)
Descriptors: MW 285.69, ALogP -0.3, HBA 8, HBD 3, PSA 119.31, QED 0.65
Compound (SMILES): CC(C)(CC(=O)O)Cc1nc2cc(F)ccc2n1Cc1ccc(Br)cc1
InChIKey: KPPIRLCOZYHMMG-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Tested in vitro for inhibition constant against TXA2 / PGH-2 receptor using [125I]PTA-OH binding affinity to human platelets
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 419.29, ALogP 5.03, HBA 3, HBD 1, PSA 55.12, QED 0.61
Compound (SMILES): CC1(C)OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1
InChIKey: CTOWXSBMFAJYEK-RAQZUPNJSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of human Thromboxane A2 synthase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 305.37, ALogP 3.33, HBA 4, HBD 1, PSA 68.65, QED 0.82
Compound (SMILES): CC1(C)OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2cnccn2)O1
InChIKey: WQCNBWGEOHURGV-OVJPTDFGSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of human Thromboxane A2 synthase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.36, ALogP 2.73, HBA 5, HBD 1, PSA 81.54, QED 0.81
Compound (SMILES): CC1(C)OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2cnco2)O1
InChIKey: USOUQHHXTRUVHY-RXFDVUBGSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of human Thromboxane A2 synthase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.34, ALogP 2.93, HBA 5, HBD 1, PSA 81.79, QED 0.81
Compound (SMILES): CCCCCCN1CCN(c2nc3ccccc3n2CCOCC)CC1
InChIKey: WCXICPPUCDGOTE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro inhibition of histamine-induced contractions in guinea pig ileum
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 358.53, ALogP 3.78, HBA 5, HBD 0, PSA 33.53, QED 0.61
Compound (SMILES): CN1CCN(c2ncccc2F)CC1
InChIKey: KZNJAAWCEFRAPW-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding activity against alpha-2 adrenergic receptor from calf cerebral cortex, using [3H]clonidine as the radioligand
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 195.24, ALogP 0.97, HBA 3, HBD 0, PSA 19.37, QED 0.67
Compound (SMILES): CN1CC=C(c2ccccn2)CC1
InChIKey: IVVNPYFQUBPSOL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prazosin from calf cerebral cortex alpha-1 adrenergic receptor
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 174.25, ALogP 1.8, HBA 2, HBD 0, PSA 16.13, QED 0.65
Compound (SMILES): CCCC(C)n1c(N2CCN(C)CC2)nc2ccccc21
InChIKey: WNSXGRMEORHQJQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro inhibition of histamine-induced contractions in guinea pig ileum
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 286.42, ALogP 3.15, HBA 4, HBD 0, PSA 24.3, QED 0.86
Compound (SMILES): CC(C)CCn1c(N2CCN(C)CC2)nc2ccccc21
InChIKey: UJEMSDFRBIBVSI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro inhibition of histamine-induced contractions in guinea pig ileum
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 286.42, ALogP 2.83, HBA 4, HBD 0, PSA 24.3, QED 0.86
Compound (SMILES): CN1CCC(c2ccccn2)CC1
InChIKey: VIPMWEOMYMZBAQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prazosin from calf cerebral cortex alpha-1 adrenergic receptor
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 176.26, ALogP 1.89, HBA 2, HBD 0, PSA 16.13, QED 0.65
Compound (SMILES): CCOCCn1c(N2CCN(CCc3ccccc3)CC2)nc2ccccc21
InChIKey: MMEIEWZKRDEPHZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro inhibition of histamine-induced contractions in guinea pig ileum
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 378.52, ALogP 3.44, HBA 5, HBD 0, PSA 33.53, QED 0.56
Compound (SMILES): Cc1nc(N2CCOCC2)c2sc(=S)n(-c3ccc(C(C)C)cc3Br)c2n1
InChIKey: IWMUHAYJYVLRHD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1 expressed in HEK 293E cells using [125I]TYR-oCRH
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 465.44, ALogP 5.24, HBA 7, HBD 0, PSA 43.18, QED 0.5
Compound (SMILES): C[C@@H]1OCC[C@@H]1OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIKey: WZRBCRPZAJNYRP-MOTZDZOKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested against S2-binding site of HIV-1 protease
Measurement: IC50 = 52.4 nM (pChEMBL 7.28000020980835)
Descriptors: MW 529.72, ALogP 3.66, HBA 6, HBD 3, PSA 100.13, QED 0.48
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC1CS(=O)(=O)C1
InChIKey: YDXWVSNLNBSYOF-PZNJWVMQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 549.73, ALogP 2.28, HBA 7, HBD 3, PSA 125.04, QED 0.45
Compound (SMILES): Nc1nc(NCCc2ccccc2)nc2c1ncn2C1CC(O)C(O)C1O
InChIKey: OZCCPYHYSIPRDM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to adenosine A1 receptor in rat brain membranes by measuring displacement of specific [3H]PIA as radioligand.
Measurement: Ki = 946 nM (pChEMBL 6.019999980926514)
Descriptors: MW 370.41, ALogP 0.09, HBA 9, HBD 5, PSA 142.34, QED 0.43
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c1sc(=O)n2-c1ccc(C(C)C)cc1Br
InChIKey: XEWSBAAFXFTWKC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1 expressed in HEK 293E cells using [125I]TYR-oCRH
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 495.44, ALogP 4.14, HBA 8, HBD 0, PSA 69.48, QED 0.44
Compound (SMILES): CN1CCN(CCC(=O)Nc2cc(Br)ccc2Sc2cccc(NC(=O)CCCC(=O)NCc3ccc4c(c3)OCO4)c2)CC1
InChIKey: GIZGRLHRWPQQSV-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of trypanothione reductase from Trypanosoma cruzi, in the presence 57 uM of trypanothione T(SH)2
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 696.67, ALogP 5.33, HBA 8, HBD 3, PSA 112.24, QED 0.22
Compound (SMILES): CN1CCN(CCC(=O)Nc2cc(Br)ccc2Sc2cccc(NC(=O)CCCC(=O)NCc3ccccn3)c2)CC1
InChIKey: NASDVRRIDQOZPA-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of trypanothione reductase from Trypanosoma cruzi, in the presence 57 uM of trypanothione T(SH)2
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 653.65, ALogP 5, HBA 7, HBD 3, PSA 106.67, QED 0.24
Compound (SMILES): CN1CCN(CCC(=O)Nc2cc(Br)ccc2Sc2cccc(NC(=O)CCCC(=O)Nc3cccc(Sc4ccc(Br)cc4NC(=O)CCN4CCN(C)CC4)c3)c2)CC1
InChIKey: PRHLZFLBXIHEDJ-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of trypanothione reductase from Trypanosoma cruzi, in the presence 57 uM of trypanothione T(SH)2
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 994.92, ALogP 8.41, HBA 10, HBD 4, PSA 129.36, QED 0.08
Compound (SMILES): CN1CCN(c2nc3ccccc3n2CCO)CC1
InChIKey: VWVRTMZJUPDGKG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro inhibition of histamine-induced contractions in guinea pig ileum
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 260.34, ALogP 0.78, HBA 5, HBD 1, PSA 44.53, QED 0.89
Compound (SMILES): CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
InChIKey: YASAKCUCGLMORW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity was determined by displacement of 20 nM [3H]- thiazolidinedione from 4 nM biotinylated human peroxisome proliferator-activated receptor (PPAR gamma) ligand binding domain
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 357.44, ALogP 2.49, HBA 6, HBD 1, PSA 71.53, QED 0.82
Compound (SMILES): C#CCOCCn1c(N2CCN(C)CC2)nc2ccccc21
InChIKey: HWAPLEOLHGTJGJ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro inhibition of histamine-induced contractions in guinea pig ileum
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 298.39, ALogP 1.44, HBA 5, HBD 0, PSA 33.53, QED 0.62
Compound (SMILES): c1ccc(N2CCNCC2)nc1
InChIKey: GZRKXKUVVPSREJ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding activity against alpha-2 adrenergic receptor from calf cerebral cortex, using [3H]clonidine as the radioligand
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 163.22, ALogP 0.49, HBA 3, HBD 1, PSA 28.16, QED 0.65
Compound (SMILES): CN1CC=C(c2cccnc2)CC1
InChIKey: AHHWWZNACRZOOE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prazosin from calf cerebral cortex alpha-1 adrenergic receptor
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 174.25, ALogP 1.8, HBA 2, HBD 0, PSA 16.13, QED 0.65
Compound (SMILES): CCCSCn1c(N2CCN(C)CC2)nc2ccccc21
InChIKey: HKGINLHXFHQMRQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro inhibition of histamine-induced contractions in guinea pig ileum
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 304.46, ALogP 2.89, HBA 5, HBD 0, PSA 24.3, QED 0.79
Compound (SMILES): CN1CCN(c2nc3ccccc3n2CCc2ccccc2)CC1
InChIKey: QPHGREMAKDLLAU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro inhibition of histamine-induced contractions in guinea pig ileum
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 320.44, ALogP 3.03, HBA 4, HBD 0, PSA 24.3, QED 0.74
Compound (SMILES): CCCN1CCN(c2nc3ccccc3n2CCOCC)CC1
InChIKey: RPPNGGXOILJOHD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro inhibition of histamine-induced contractions in guinea pig ileum
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 316.45, ALogP 2.6, HBA 5, HBD 0, PSA 33.53, QED 0.74
Compound (SMILES): CCCOCCn1c(N2CCN(C)CC2)nc2ccccc21
InChIKey: CREJYBWCIFECIG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro inhibition of histamine-induced contractions in guinea pig ileum
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 302.42, ALogP 2.21, HBA 5, HBD 0, PSA 33.53, QED 0.77
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCCS(=O)(=O)C1
InChIKey: WKVRBPOPJCYCGY-YECVLQETSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 2068 nM (pChEMBL 5.679999828338623)
Descriptors: MW 577.79, ALogP 3.06, HBA 7, HBD 3, PSA 125.04, QED 0.43
Compound (SMILES): CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIKey: DYRQCFKJNPXYSL-XHTFZTLQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 605.84, ALogP 3.69, HBA 7, HBD 3, PSA 125.04, QED 0.39
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c1sc(=S)n2-c1ccc(C(C)C)cc1Br
InChIKey: LJRUUGDTTFDUCX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1 expressed in HEK 293E cells using [125I]TYR-oCRH
Measurement: Ki = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 479.51, ALogP 7.03, HBA 6, HBD 0, PSA 33.95, QED 0.34
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c1sc(=S)n2-c1ccc(C(C)C)cc1Br
InChIKey: XBVQFWRXKFWOSH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1 expressed in HEK 293E cells using [125I]TYR-oCRH
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 511.51, ALogP 5.51, HBA 8, HBD 0, PSA 52.41, QED 0.35
Compound (SMILES): c1cc(CN2CCCNCCNCCCNCC2)nc(CN2CCCNCCNCCCNCC2)c1
InChIKey: BKJDPXSXCZMISN-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin) assessed as inhibition constant
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 503.78, ALogP -0.19, HBA 9, HBD 6, PSA 91.55, QED 0.33
Compound (SMILES): CCN(C(=O)C1CCC=C1C(=O)NCc1ccc(C(=N)N)cc1)c1ccccc1
InChIKey: TYBOHAPHMIGLFE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory concentration of compound against human thrombin
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 390.49, ALogP 2.98, HBA 3, HBD 3, PSA 99.28, QED 0.5
Compound (SMILES): CCN(C(=O)C1CCC=C1C(=O)NCc1ccc(C(=N)N)cc1)c1ccccc1C
InChIKey: GTFKYLCXHXYXRR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory concentration of compound against human thrombin
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 404.51, ALogP 3.28, HBA 3, HBD 3, PSA 99.28, QED 0.49
Compound (SMILES): C=CCOCCn1c(N2CCN(C)CC2)nc2ccccc21
InChIKey: WYILGPHSTCRCRB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro inhibition of histamine-induced contractions in guinea pig ileum
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 300.41, ALogP 1.99, HBA 5, HBD 0, PSA 33.53, QED 0.6
Compound (SMILES): CCCCCCCn1c(N2CCN(C)CC2)nc2ccccc21
InChIKey: YUWGIESULBILGU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro inhibition of histamine-induced contractions in guinea pig ileum
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 314.48, ALogP 3.76, HBA 4, HBD 0, PSA 24.3, QED 0.73
Compound (SMILES): CCCCN1CCN(c2nc3ccccc3n2CCOCC)CC1
InChIKey: OGKDBBHVFDYGSH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro inhibition of histamine-induced contractions in guinea pig ileum
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 330.48, ALogP 2.99, HBA 5, HBD 0, PSA 33.53, QED 0.7
Compound (SMILES): CCCn1c(N2CCN(C)CC2)nc2ccccc21
InChIKey: SSLVFOMMZVZOHG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro inhibition of histamine-induced contractions in guinea pig ileum
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 258.37, ALogP 2.2, HBA 4, HBD 0, PSA 24.3, QED 0.84
Compound (SMILES): CN1CCN(c2nc3ccccc3n2C)CC1
InChIKey: KYHFKHHSWWARSJ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro inhibition of histamine-induced contractions in guinea pig ileum
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 230.31, ALogP 1.33, HBA 4, HBD 0, PSA 24.3, QED 0.74
Compound (SMILES): CCOCCn1c(N2CCN(CC)CC2)nc2ccccc21
InChIKey: LJZULGTXNLQGEB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro inhibition of histamine-induced contractions in guinea pig ileum
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 302.42, ALogP 2.21, HBA 5, HBD 0, PSA 33.53, QED 0.77
Compound (SMILES): N/C(=N/O)N1CCC(CNC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)CCc4ccccc4)CC(=O)N32)CC1
InChIKey: ABIODAQQMHJYOO-PMACEKPBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of amidolytic activity of thrombin
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 506.63, ALogP -0.23, HBA 6, HBD 3, PSA 148.64, QED 0.2
Compound (SMILES): CCC[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIKey: RHMWHSCIEZRMHZ-XHTFZTLQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 605.84, ALogP 3.84, HBA 7, HBD 3, PSA 125.04, QED 0.37
Compound (SMILES): CCC[C@H]1[C@@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIKey: RHMWHSCIEZRMHZ-QXWHLYFESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 605.84, ALogP 3.84, HBA 7, HBD 3, PSA 125.04, QED 0.37
Compound (SMILES): CC[C@H]1[C@@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIKey: DQMCOXURPZMVFV-PMJXQHFJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested against S2-binding site of HIV-1 protease
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 591.82, ALogP 3.45, HBA 7, HBD 3, PSA 125.04, QED 0.4
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCc3ccc(C[N+]45CCN(CC4)CC5)cc3)cc2)[C@H]1O.[Cl-]
InChIKey: POMVPJBWDDJCMP-RUKDTIIFSA-M
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro Inhibition of apical sodium-dependent bile acid transporter by measuring the uptake of [3H]taurocholate in hamster ileal ring
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 674.97, ALogP 6.62, HBA 6, HBD 1, PSA 70.08, QED 0.21
Compound (SMILES): N[C@H]1CC[C@H](CNC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)CC(c4ccccc4)c4ccccc4)CC(=O)N32)CC1
InChIKey: KFPSFOSTYAOKOW-DJESZUOASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of amidolytic activity of thrombin
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 538.71, ALogP 2.46, HBA 5, HBD 2, PSA 112.81, QED 0.54