lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1C[C@H](O)C[C@H]1C(=O)NC(CCCN)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F
InChIKey: VVGOCEGWPXWUAT-BGYHIHCLSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of bovine trypsin.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 404.49, ALogP 0.68, HBA 7, HBD 3, PSA 125.62, QED 0.58
Compound (SMILES): CC(=O)N1C[C@H](O)C[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nccs1.O=C(O)C(F)(F)F
InChIKey: SKAYCANUSOVOCT-QRVSAPIOSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of bovine trypsin.
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 396.47, ALogP -1.15, HBA 7, HBD 4, PSA 164, QED 0.19
Compound (SMILES): CC1=C(CCN2CCOCC2)c2ccccc2/C1=C/c1cccc2ccccc12
InChIKey: XVYHROZUQPHJKX-ZXVVBBHZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Compound was evaluated for its binding affinity against Cannabinoid receptor 1 in Guinea pig ileum (GPI) using [3H]SR-141,716A ligand
Measurement: Ki = 9.44 nM (pChEMBL 8.029999732971191)
Descriptors: MW 381.52, ALogP 5.89, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): CCOc1cc2ncnc(Nc3cccc(-c4csc(CO)n4)c3)c2cc1OCC
InChIKey: ZJESXGUODSBHSK-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Concentration required for 50% Inhibition against (F16BP) Fructose-1,6-bisphosphatase in rat single mutant (Gln50Lys) enzyme using malachite green assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.51, ALogP 4.79, HBA 8, HBD 2, PSA 89.39, QED 0.42
Compound (SMILES): CC(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F
InChIKey: LVBNSYJPYYBETO-LDXVYITESA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory activity of compound was determined against human Tryptase beta
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 430.53, ALogP 1.03, HBA 6, HBD 3, PSA 143.77, QED 0.25
Compound (SMILES): CN(C)CCN1C(=O)C(NC(=O)CCc2ccc(Cl)cc2Cl)N=C(c2ccccc2)c2ccccc21
InChIKey: OQOSJOKFEMDDPM-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half maximal inhibition of binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig cerebral cortex.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 523.46, ALogP 4.81, HBA 4, HBD 1, PSA 65.01, QED 0.46
Compound (SMILES): O=C(c1cc2ccc(O)cc2[nH]1)N1CCC(COc2ccccc2)CC1
InChIKey: YFLRVMPCONWBFK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ro 25,6981 from NR2B NMDA receptor in rat forebrain
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 350.42, ALogP 3.8, HBA 3, HBD 2, PSA 65.56, QED 0.75
Compound (SMILES): Cc1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1C
InChIKey: SAQMCVDGOIRQTC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro inhibitory concentration tested on human D4.4 receptor in HEK293 cells using FLIPR assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 320.44, ALogP 3.5, HBA 3, HBD 1, PSA 35.16, QED 0.8
Compound (SMILES): COc1ccc(/C=C2\C=C(CCN3CCOCC3)c3ccccc32)c2ccccc12
InChIKey: YKCYUNDBAMPXFG-RELWKKBWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor
Measurement: Ki = 4.07 nM (pChEMBL 8.390000343322754)
Descriptors: MW 397.52, ALogP 5.51, HBA 3, HBD 0, PSA 21.7, QED 0.57
Compound (SMILES): O=C(c1ccncc1)N(CCC1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIKey: KTJJCDOTNADSQC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 399.54, ALogP 5.03, HBA 3, HBD 0, PSA 36.44, QED 0.56
Compound (SMILES): CCCn1c(=O)n(CCCC(=O)OCC)c(=O)c2nccnc21
InChIKey: YHZWAPPISCDOHT-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: The compound was tested in vitro for inhibitory activity against Tumor necrosis factor alpha from human PMBC cell line by ELISA test.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 320.35, ALogP 0.71, HBA 8, HBD 0, PSA 96.08, QED 0.7
Compound (SMILES): CC(C)CCCC(C)C1CCC2C3C(CC[C@]12C)[C@@]1(C)CCC(=O)N(C)C1C[C@@H]3c1ccccc1
InChIKey: GCQGLOANGDRCOP-FNPWVMIOSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of type 2 steroid-5-alpha-reductase
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 477.78, ALogP 8.32, HBA 1, HBD 0, PSA 20.31, QED 0.4
Compound (SMILES): CC[C@H]1CC2N(C)C(=O)CC[C@]2(C)C2CC[C@]3(C)C(C(C)CCCC(C)C)CCC3C21
InChIKey: MQFCUJUMHLBKAQ-QMSIHEAASA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of type 2 steroid-5-alpha-reductase
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 429.73, ALogP 7.56, HBA 1, HBD 0, PSA 20.31, QED 0.43
Compound (SMILES): C=CCN1C(=O)CC[C@]2(C)C3CC[C@]4(C)C(C(C)CCCC(C)C)CCC4C3[C@@H](C)CC12
InChIKey: UKZQKDJVXGRIRE-GUFJAEFSSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of type 2 steroid-5-alpha-reductase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 441.74, ALogP 7.73, HBA 1, HBD 0, PSA 20.31, QED 0.37
Compound (SMILES): CC(=O)N1CC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F
InChIKey: DMJNQUDKTQJFKW-IODNYQNNSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of bovine trypsin.
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 416.51, ALogP 0.64, HBA 6, HBD 3, PSA 143.77, QED 0.25
Compound (SMILES): O=C(NCCC1CN=C(c2ccccc2)c2ccccc2N1)c1ccccc1
InChIKey: YDJIOVNVJAFPLG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding constant towards human Opioid receptor kappa 1 was reported
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 369.47, ALogP 4.14, HBA 3, HBD 2, PSA 53.49, QED 0.71
Compound (SMILES): O=C(NCCC1CN=C(c2ccccc2)c2ccccc2N1)c1ccccc1F
InChIKey: BPDSAOLEAPWKQE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding constant towards human Opioid receptor kappa 1 was reported
Measurement: Ki = 0.537 nM (pChEMBL 9.270000457763672)
Descriptors: MW 387.46, ALogP 4.28, HBA 3, HBD 2, PSA 53.49, QED 0.69
Compound (SMILES): C=C(/C=C/C=C(/CCC=C(C)C)COC(C)=O)[C@@H]1CC[C@]2([C@H](CCCO)/C(=C(/C)C=O)CC[C@]2(C)O)[C@@H]1O
InChIKey: KPFIRSWIEJGVNZ-DDKMFYJYSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Binding affinity for RasGPR3, guanine nucleotide exchange factor
Measurement: Ki = 41.7 nM (pChEMBL 7.380000114440918)
Descriptors: MW 528.73, ALogP 5.54, HBA 6, HBD 3, PSA 104.06, QED 0.1
Compound (SMILES): O=C(c1cc2cc(O)ccc2[nH]1)N1CCC(Cc2ccccc2)CC1
InChIKey: PSSKCBVZPHCABL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ro 25,6981 from NR2B NMDA receptor in rat forebrain
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 334.42, ALogP 3.97, HBA 2, HBD 2, PSA 56.33, QED 0.76
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1)N(CCC1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIKey: SLPWVPABBZSEMK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 443.55, ALogP 5.54, HBA 4, HBD 0, PSA 66.69, QED 0.34
Compound (SMILES): CCC[C@H]1CC2N(C)C(=O)CC[C@]2(C)C2CC[C@]3(C)C(C(C)CCCC(C)C)CCC3C21
InChIKey: XTTKPKHLVIULGC-GUFJAEFSSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of type 2 steroid-5-alpha-reductase
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 443.76, ALogP 7.95, HBA 1, HBD 0, PSA 20.31, QED 0.39
Compound (SMILES): CCC/N=C(/N)NCCCC(N)C(=O)O
InChIKey: AOMXURITGZJPKB-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Compound was tested for binding affinity against recombinant inducible nitric oxide synthase (iNOS) from mouse
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 216.28, ALogP -0.51, HBA 3, HBD 4, PSA 113.73, QED 0.26
Compound (SMILES): CN1C(=O)[C@H](NC(=O)CCC2CCCCC2)N=C(c2ccccc2)c2ccccc21
InChIKey: FLGHLGGIQDOQPD-XMMPIXPASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half maximal inhibition of binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig cerebral cortex.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 403.53, ALogP 4.3, HBA 3, HBD 1, PSA 61.77, QED 0.81
Compound (SMILES): O=C(c1cc2ccc(O)cc2[nH]1)N1CCC(Cc2ccccc2)CC1
InChIKey: ZFMWSHBMGFFJML-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assessed as inhibition of NMDA-evoked elevation of intracellular calcium concentration
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 334.42, ALogP 3.97, HBA 2, HBD 2, PSA 56.33, QED 0.76
Compound (SMILES): O=C(c1cc2cccc(O)c2[nH]1)N1CCC(Cc2ccccc2)CC1
InChIKey: IWBBGNZPEIAVFV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ro 25,6981 from NR2B NMDA receptor in rat forebrain
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 334.42, ALogP 3.97, HBA 2, HBD 2, PSA 56.33, QED 0.76
Compound (SMILES): O=C(c1cc2cc(O)cc(O)c2[nH]1)N1CCC(Cc2ccccc2)CC1
InChIKey: MTTXNYIRSMETRQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ro 25,6981 from NR2B NMDA receptor in rat forebrain
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 350.42, ALogP 3.67, HBA 3, HBD 3, PSA 76.56, QED 0.67
Compound (SMILES): CC(C)CCCC(C)C1CCC2C3C(CC[C@]12C)[C@@]1(C)CCC(=O)NC1C[C@@H]3c1ccccc1
InChIKey: BPEBJQZFEJAPEW-QPONQLEZSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of type 2 steroid-5-alpha-reductase
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 463.75, ALogP 7.98, HBA 1, HBD 1, PSA 29.1, QED 0.46
Compound (SMILES): O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CCC1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: CLCFZEJHDXQFNI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 427.89, ALogP 4.15, HBA 5, HBD 0, PSA 83.76, QED 0.39
Compound (SMILES): CC/N=C(/N)NCCCC(N)C(=O)O
InChIKey: ACYCISZIFHPQCU-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Compound was tested for binding affinity against recombinant inducible nitric oxide synthase (iNOS) from mouse
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 202.26, ALogP -0.9, HBA 3, HBD 4, PSA 113.73, QED 0.25
Compound (SMILES): N=C(N)c1ccc(N)cc1
InChIKey: WPANETAWYGDRLL-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 135.17, ALogP 0.55, HBA 2, HBD 3, PSA 75.89, QED 0.3
Compound (SMILES): Nc1nc2cc(O)ccc2[nH]1
InChIKey: FNSYWIPPPFVBAV-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: IC50 = 200000 nM (pChEMBL 3.700000047683716)
Descriptors: MW 149.15, ALogP 0.85, HBA 3, HBD 3, PSA 74.93, QED 0.52
Compound (SMILES): CCc1ccc(C2CC3CCC(N3)C2C(=O)OC)cc1
InChIKey: VQVUZWDWIQWSQU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in rat striata.
Measurement: IC50 = 49.9 nM (pChEMBL 7.300000190734863)
Descriptors: MW 273.38, ALogP 2.65, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): O=C(c1cc2ccc(O)cc2[nH]1)N1CCC(OCc2ccccc2)CC1
InChIKey: YVWXHNFHRRTTGD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ro 25,6981 from NR2B NMDA receptor in rat forebrain
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 350.42, ALogP 3.69, HBA 3, HBD 2, PSA 65.56, QED 0.75
Compound (SMILES): CC(C)CCCC(C)C1CCC2C3C(CC[C@]12C)[C@@]1(C)C=CC(=O)N(C)C1C[C@@H]3C
InChIKey: PVJNSDNELNARLT-WOCATEOUSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of type 2 steroid-5-alpha-reductase
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 413.69, ALogP 6.95, HBA 1, HBD 0, PSA 20.31, QED 0.48
Compound (SMILES): N=C(N)c1cc2cc(-c3cccc(-c4ccccc4)c3O)[nH]c2cc1Cl
InChIKey: FEKRWNWZMOSVBX-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: The compound was tested for inhibition of human urokinase type plasminogen activator (microPa)
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 361.83, ALogP 5.14, HBA 2, HBD 4, PSA 85.89, QED 0.3
Compound (SMILES): N=C(N)c1cc2cc(-c3cccc(-c4ccccc4)c3O)[nH]c2cc1O
InChIKey: GNIOLAMZAQTKDQ-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: The compound was tested for inhibition of human plasmin
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 343.39, ALogP 4.2, HBA 3, HBD 5, PSA 106.12, QED 0.28
Compound (SMILES): CC[C@H]1CC2NC(=O)CC[C@]2(C)C2CC[C@]3(C)C(C(C)CCCC(C)C)CCC3C21
InChIKey: MASOXJRADXYGSF-WOCATEOUSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of type 2 steroid-5-alpha-reductase
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 415.71, ALogP 7.22, HBA 1, HBD 1, PSA 29.1, QED 0.49
Compound (SMILES): C#CC/N=C(/N)NCCCC(N)C(=O)O
InChIKey: IAYULXZCALADJD-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Compound was tested for binding affinity against recombinant inducible nitric oxide synthase (iNOS) from mouse
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 212.25, ALogP -1.28, HBA 3, HBD 4, PSA 113.73, QED 0.19
Compound (SMILES): CN1c2ccc(Cl)cc2C(c2ccccc2)=NCC1CCNC(=O)c1ccc(F)cc1
InChIKey: FLRKSGDCJCTWFD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against Opioid receptor mu 1 using [3H]-DAMGO as radioligand in guinea pig brain
Measurement: Ki = 53.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 435.93, ALogP 4.96, HBA 3, HBD 1, PSA 44.7, QED 0.62
Compound (SMILES): CN1c2ccccc2C(c2ccccc2)=NCC1CCNC(=O)c1cccs1
InChIKey: PYCHFYLMMMZMSJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against Opioid receptor mu 1 using [3H]-DAMGO as radioligand in guinea pig brain
Measurement: Ki = 6.42 nM (pChEMBL 8.1899995803833)
Descriptors: MW 389.52, ALogP 4.22, HBA 4, HBD 1, PSA 44.7, QED 0.71
Compound (SMILES): CC(=O)N1CC=C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F
InChIKey: HKOIGIRFGODVGI-YYLIZZNMSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of bovine trypsin.
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 428.52, ALogP 0.8, HBA 6, HBD 3, PSA 143.77, QED 0.19
Compound (SMILES): CCN1C(=O)CC[C@]2(C)C3CC[C@]4(C)C(C(C)CCCC(C)C)CCC4C3[C@@H](C)CC12
InChIKey: ZWYOUKDNWVHYPO-QMSIHEAASA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of type 2 steroid-5-alpha-reductase
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 429.73, ALogP 7.56, HBA 1, HBD 0, PSA 20.31, QED 0.43
Compound (SMILES): CC(C)CCCC(C)C1CCC2C3C(CC[C@]12C)[C@@]1(C)C=CC(=O)NC1C[C@@H]3C
InChIKey: SXKLCKROMAELSQ-CSDIMACSSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of type 2 steroid-5-alpha-reductase
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 399.66, ALogP 6.61, HBA 1, HBD 1, PSA 29.1, QED 0.55
Compound (SMILES): CC(=O)N(C)CCC1CCN(Cc2ccccc2)CC1
InChIKey: RBQPQKSBZIHHAR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 274.41, ALogP 2.77, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CC(C)CCCC(C)C1CCC2C3C(CC[C@]12C)[C@@]1(C)CCC(=O)N(C)C1=C[C@@H]3c1ccccc1
InChIKey: WTGOSNUCJYCKAE-FLPQJPHUSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of type 2 steroid-5-alpha-reductase
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 475.76, ALogP 8.45, HBA 1, HBD 0, PSA 20.31, QED 0.4
Compound (SMILES): CC(=O)N(CCC1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1
InChIKey: TXBYPGKNXQTWRM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 354.47, ALogP 4.48, HBA 2, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): CC(C)CCCC(C)C1CCC2C3CCC4NC(=O)CC[C@]4(C)C3CC[C@]12C
InChIKey: WJSKTFAFISQDLB-GFPCDNBESA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of type 2 steroid-5-alpha-reductase
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 387.65, ALogP 6.59, HBA 1, HBD 1, PSA 29.1, QED 0.57
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)cc2c1Cl
InChIKey: JBNZKLCCRJJSKQ-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: The compound was tested for inhibition of human plasmin
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 361.83, ALogP 5.14, HBA 2, HBD 4, PSA 85.89, QED 0.3
Compound (SMILES): CN1c2ccc(Cl)cc2C(c2ccccc2)=NCC1CCNC(=O)c1ccc(Cl)cc1
InChIKey: JOQGMEWJGYYNAI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding constant towards human Opioid receptor kappa 1 was reported
Measurement: Ki = 1.318 nM (pChEMBL 8.880000114440918)
Descriptors: MW 452.39, ALogP 5.47, HBA 3, HBD 1, PSA 44.7, QED 0.56
Compound (SMILES): CCC[C@H]1C=C2NC(=O)CC[C@]2(C)C2CC[C@]3(C)C(C(C)CCCC(C)C)CCC3C21
InChIKey: AGLXJGMIHBVFOD-KGNIKIJOSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of type 2 steroid-5-alpha-reductase
Measurement: IC50 = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 427.72, ALogP 7.74, HBA 1, HBD 1, PSA 29.1, QED 0.44
Compound (SMILES): CC(C)CCCC(C)C1CCC2C3C(CC[C@]12C)[C@@]1(C)CCC(=O)NC1=C[C@@H]3C
InChIKey: MOQPSDNFBMURQO-RSLLPWARSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of type 2 steroid-5-alpha-reductase
Measurement: IC50 = 859 nM (pChEMBL 6.070000171661377)
Descriptors: MW 399.66, ALogP 6.96, HBA 1, HBD 1, PSA 29.1, QED 0.53
Compound (SMILES): CC[C@H]1C=C2NC(=O)CC[C@]2(C)C2CC[C@]3(C)C(C(C)CCCC(C)C)CCC3C21
InChIKey: YBSFMQHCAIWRPP-OXKISYSDSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of type 2 steroid-5-alpha-reductase
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 413.69, ALogP 7.35, HBA 1, HBD 1, PSA 29.1, QED 0.48
Compound (SMILES): Cc1nc(N)nc2c1c(CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)cn2Cc1ccccc1
InChIKey: XYVUDAYNSCLZJK-QFIPXVFZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibitory concentration against isolated Escherichia coli Thymidylate synthase
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 515.57, ALogP 3.2, HBA 7, HBD 4, PSA 160.43, QED 0.24
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(C2=C(O)C(=O)CCC2)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(C2=C(O)C(=O)CCC2)cc1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C
InChIKey: MJZPMJQELJOBQB-VGJLQNKPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Equilibrium constant for the interaction between inhibitor and HIV-1 Protease
Measurement: Kd = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 834.96, ALogP 2.7, HBA 12, HBD 8, PSA 249.92, QED 0.1
Compound (SMILES): O=C1c2ccccc2CN1CCC1CCN(Cc2ccccc2)CC1
InChIKey: HTZVJSOFOPIELV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 334.46, ALogP 3.94, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCNCC1)C2
InChIKey: PGBZORAISITZTF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 9450 nM (pChEMBL 5.03000020980835)
Descriptors: MW 289.38, ALogP 2.45, HBA 4, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): Cc1cc2[nH]c(-c3cccc(-c4ccccc4)c3O)cc2cc1C(=N)N
InChIKey: QRPASZARTYLGAR-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: The compound was tested for inhibition of human plasmin
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 341.41, ALogP 4.8, HBA 2, HBD 4, PSA 85.89, QED 0.32
Compound (SMILES): O=C(c1cc2c(O)cc(O)cc2[nH]1)N1CCC(Cc2ccccc2)CC1
InChIKey: SUNBRFIRXOYWAE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ro 25,6981 from NR2B NMDA receptor in rat forebrain
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 350.42, ALogP 3.67, HBA 3, HBD 3, PSA 76.56, QED 0.67
Compound (SMILES): COc1cccc(N(CCC2CCN(Cc3ccccc3)CC2)C(C)=O)c1
InChIKey: PGQDUDULHWMHKG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 366.51, ALogP 4.35, HBA 3, HBD 0, PSA 32.78, QED 0.73
Compound (SMILES): O=C(c1cc2c(O)cccc2[nH]1)N1CCC(Cc2ccccc2)CC1
InChIKey: ADXKROCQFVLHGK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ro 25,6981 from NR2B NMDA receptor in rat forebrain
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 334.42, ALogP 3.97, HBA 2, HBD 2, PSA 56.33, QED 0.76
Compound (SMILES): CCOc1cc2ncnc(Nc3cccc(-c4csc(C)n4)c3)c2cc1OCC
InChIKey: IMZBSZFOSHTOBQ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Concentration required for 50% Inhibition against (F16BP) Fructose-1,6-bisphosphatase in rat double mutant (Gln50Lys Gln55His) enzyme using malachite green assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 406.51, ALogP 5.6, HBA 7, HBD 1, PSA 69.16, QED 0.43
Compound (SMILES): c1ccc(C2CCN(Cc3nc4ccccc4[nH]3)CC2)nc1
InChIKey: DFYAIIXQJKVNLK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 292.39, ALogP 3.34, HBA 3, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): Cc1nc(N)nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c12
InChIKey: FICRNCFTTZHHPO-HNNXBMFYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibitory concentration against isolated Lactobacillus casei Thymidylate synthase
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 425.45, ALogP 1.68, HBA 6, HBD 5, PSA 171.29, QED 0.34
Compound (SMILES): COc1cc2[nH]c(-c3cccc(-c4ccccc4)c3O)cc2cc1C(=N)N
InChIKey: FSCCYDSFQBJKGI-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: The compound was tested for inhibition of human plasmin
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 357.41, ALogP 4.5, HBA 3, HBD 4, PSA 95.12, QED 0.32
Compound (SMILES): N=C(N)c1cc2cc(-c3cccc(-c4ccccc4)c3O)[nH]c2cc1F
InChIKey: NKADRYHVDUCFQU-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: The compound was tested for inhibition of human plasmin
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 345.38, ALogP 4.63, HBA 2, HBD 4, PSA 85.89, QED 0.32
Compound (SMILES): CN(C)CCC(c1ccccc1)c1ccccn1
InChIKey: IJHNSHDBIRRJRN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.35, ALogP 3.17, HBA 2, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): COC(=O)/C=C/C1C2CC[C@H](C[C@@H]1c1ccccc1)N2C
InChIKey: OMLSVYSQLRWXNO-VTVHYWIFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for its ability to inhibit high affinity uptake of [3H]dopamine into rat caudate-putamen tissue
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 285.39, ALogP 2.98, HBA 3, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): CN1CCN(CCCCN2C(=O)CN(/N=C/c3ccc(-c4ccc(Cl)cc4)o3)C2=O)CC1
InChIKey: MREBEPTUUMTTIA-PCLIKHOPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Potassium channel HERG expressed in mammalian cells
Measurement: IC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 457.96, ALogP 3.23, HBA 6, HBD 0, PSA 72.6, QED 0.35
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](c1ccccc1)C2CCCO
InChIKey: UWVPIELOVLRQGC-KZYLPZIUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for its ability to inhibit high affinity uptake of [3H]dopamine into rat caudate-putamen tissue
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 259.39, ALogP 3.03, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): CC(C)CCCC(C)C1CCC2C3C(CC[C@]12C)[C@@]1(C)CCC(=O)NC1C[C@@H]3C
InChIKey: DHZJVHCWDITFSE-CSDIMACSSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of type 2 steroid-5-alpha-reductase
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 401.68, ALogP 6.83, HBA 1, HBD 1, PSA 29.1, QED 0.54
Compound (SMILES): CCC[C@H]1CC2NC(=O)CC[C@]2(C)C2CC[C@]3(C)C(C(C)CCCC(C)C)CCC3C21
InChIKey: ODUHNOOKAGMUBU-QMSIHEAASA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of type 2 steroid-5-alpha-reductase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 429.73, ALogP 7.61, HBA 1, HBD 1, PSA 29.1, QED 0.44
Compound (SMILES): CN1c2ccccc2C(c2ccccc2)=NCC1CCNC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: AFTQTQYOCCPHGK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding constant towards human Opioid receptor kappa 1 was reported
Measurement: Ki = 0.4786 nM (pChEMBL 9.319999694824219)
Descriptors: MW 428.49, ALogP 4.07, HBA 5, HBD 1, PSA 87.84, QED 0.47
Compound (SMILES): CN1c2ccccc2C(c2ccccc2)=NCC1CCNC(=O)c1ccc(F)cc1
InChIKey: AESATWJIMVTHFR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding constant towards human Opioid receptor kappa 1 was reported
Measurement: Ki = 0.302 nM (pChEMBL 9.520000457763672)
Descriptors: MW 401.49, ALogP 4.3, HBA 3, HBD 1, PSA 44.7, QED 0.69
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CCN(C)CC2)cc1
InChIKey: ADYWDZJRWKEHMW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against cloned human Opioid receptor mu 1 using [125I]FK33824 as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.52, ALogP 3.51, HBA 3, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): CN1C(=O)[C@H](NC(=O)C(N)Cc2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIKey: LPIIMXJXFCNIFF-AKRCKQFNSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half maximal inhibition of binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig cerebral cortex.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 412.49, ALogP 2.51, HBA 4, HBD 2, PSA 87.79, QED 0.68
Compound (SMILES): CC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.O=[N+]([O-])O
InChIKey: IIHJVIGCQMJFSL-WEMUQIOZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of bovine trypsin.
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 446.53, ALogP 0, HBA 7, HBD 4, PSA 164, QED 0.19
Compound (SMILES): CN1c2ccc(Cl)cc2C(c2ccccc2)=NCC1CCNC(=O)c1cccs1
InChIKey: JEZGMXQLYTYHBX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against Opioid receptor mu 1 using [3H]-DAMGO as radioligand in guinea pig brain
Measurement: Ki = 69.4 nM (pChEMBL 7.159999847412109)
Descriptors: MW 423.97, ALogP 4.88, HBA 4, HBD 1, PSA 44.7, QED 0.64
Compound (SMILES): N=C(N)NCCCC(NC(=O)C1CCCC1)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F
InChIKey: GTYDMDUUUJTBSW-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of bovine trypsin.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 387.51, ALogP 2.42, HBA 5, HBD 4, PSA 120.96, QED 0.24
Compound (SMILES): CN1C2CCC1C(C(=O)Oc1ccc(Cl)cc1)C(c1ccc(Cl)cc1)C2
InChIKey: JMGOXADQYRFNLP-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 4883 nM (pChEMBL 5.309999942779541)
Descriptors: MW 390.31, ALogP 5.17, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): Cc1ccccc1OC(=O)C1C(c2ccc(Cl)cc2)CC2CCC1N2C
InChIKey: LNDIIWNPPXKDSX-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 4783 nM (pChEMBL 5.320000171661377)
Descriptors: MW 369.89, ALogP 4.82, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CC(C)CCCC(C)C1CCC2C3C(CC[C@]12C)[C@@]1(C)CCC(=O)NC1=C[C@@H]3c1ccccc1
InChIKey: XJYUDEXOQLYWLC-IBKDNOFASA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of type 2 steroid-5-alpha-reductase
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 461.73, ALogP 8.11, HBA 1, HBD 1, PSA 29.1, QED 0.46
Compound (SMILES): Cc1cc(=O)c(C2CCCCC2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: KNZNJFBLNTYAEP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition concentration against cyclooxygenase-2 (COX-2) in human whole blood
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 346.45, ALogP 4.07, HBA 4, HBD 0, PSA 64.35, QED 0.84
Compound (SMILES): Cc1cc(=O)c(-c2ccc3ccccc3c2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: ZKVANJICKZJPBB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition concentration against cyclooxygenase-2 (COX-2) in human whole blood
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 390.46, ALogP 4.84, HBA 4, HBD 0, PSA 64.35, QED 0.5
Compound (SMILES): CCCCN1CCN(C(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)CC1
InChIKey: OCELNBAHYXGUKT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against cloned human Opioid receptor mu 1 using [125I]FK33824 as radioligand
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 407.6, ALogP 4.68, HBA 3, HBD 0, PSA 26.79, QED 0.6
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CCN(CC3CC3)CC2)cc1
InChIKey: ZURGORQLJYCBIM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against cloned human Opioid receptor mu 1 using [125I]FK33824 as radioligand
Measurement: IC50 = 2398 nM (pChEMBL 5.619999885559082)
Descriptors: MW 405.59, ALogP 4.29, HBA 3, HBD 0, PSA 26.79, QED 0.66
Compound (SMILES): CN1C2CCC1C(C(=O)OCCCc1ccccc1)C(OC(=O)c1ccccc1)C2
InChIKey: LLAHJYBITWOMNU-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 4893 nM (pChEMBL 5.309999942779541)
Descriptors: MW 407.51, ALogP 3.87, HBA 5, HBD 0, PSA 55.84, QED 0.52
Compound (SMILES): CN1C2CCC1C(C(=O)Oc1ccccc1)C(c1ccc(I)cc1)C2
InChIKey: YGQAUDOSACJSSX-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 3791 nM (pChEMBL 5.420000076293945)
Descriptors: MW 447.32, ALogP 4.46, HBA 3, HBD 0, PSA 29.54, QED 0.4
Compound (SMILES): CN1C2CCC1C(C(=O)OC1CC1)C(c1ccc(I)cc1)C2
InChIKey: XVJBDXSALDAGPI-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 411.28, ALogP 3.56, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): CN(C)[C@@H]1Cc2ccccc2[C@@H](c2ccccc2)C1
InChIKey: DXJUCAUQIHNOAF-SJLPKXTDSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human 5-HT2C-INI receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 251.37, ALogP 3.69, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): Cc1ccc(OC(=O)C2C(c3ccc(Cl)cc3)CC3CCC2N3C)cc1
InChIKey: QGPBRSDGYQTSKG-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 1277 nM (pChEMBL 5.889999866485596)
Descriptors: MW 369.89, ALogP 4.82, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3cccc(O)c3)cc21
InChIKey: QFKOYQOUTQBSBG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 274.28, ALogP 3.06, HBA 4, HBD 1, PSA 63.08, QED 0.58
Compound (SMILES): CCCNC(C)C(=O)Nc1ccccc1C
InChIKey: MVFGUOIZUNYYSO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 220.32, ALogP 2.32, HBA 2, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@]3(CN[C@H](CNc4ncc[nH]4)C3)C2)C(=O)O)c(C)c1
InChIKey: FFZRIJWHHIJYHI-CEXJFXJFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of alpha IIb beta3 integrin receptor in human platelet rich plasma
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 533.61, ALogP 0.17, HBA 9, HBD 6, PSA 186.9, QED 0.25
Compound (SMILES): CC(C)OC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2C
InChIKey: ZAQLTGAFVMGUMB-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 413.3, ALogP 3.81, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): CC[N+](CC)(CC)CC.[Cl-]
InChIKey: YMBCJWGVCUEGHA-UHFFFAOYSA-M
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 130.25, ALogP 1.88, HBA 0, HBD 0, PSA 0, QED 0.51
Compound (SMILES): COC(=O)C1C(c2ccc(N)c(I)c2)CC2CCC1N2C
InChIKey: MVPPCIDUAFXDAL-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 1329 nM (pChEMBL 5.880000114440918)
Descriptors: MW 400.26, ALogP 2.61, HBA 4, HBD 1, PSA 55.56, QED 0.47
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F
InChIKey: LVBNSYJPYYBETO-YYLIZZNMSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of bovine trypsin.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 430.53, ALogP 1.03, HBA 6, HBD 3, PSA 143.77, QED 0.25
Compound (SMILES): CC(=O)N1CC(=O)C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F
InChIKey: SCXOSOADHOSUPT-YYLIZZNMSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of bovine trypsin.
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 444.52, ALogP 0.21, HBA 7, HBD 3, PSA 160.84, QED 0.23
Compound (SMILES): CC1=CC[C@H](C)C(C)(C)[C@@H]1/C=C/C(C)=C\CC[C@@]1(CO)[C@H](CCCO)/C(=C(/C)C=O)CC[C@]1(C)O
InChIKey: CUWJDZXEDIUEEW-ULBXKDFISA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Binding affinity for RasGRP, guanine nucleotide exchange factor
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 486.74, ALogP 6.33, HBA 4, HBD 3, PSA 77.76, QED 0.15
Compound (SMILES): Cc1ccccc1-c1cc2c(nn1)-c1ccccc1C2=O
InChIKey: KKPUXQRFWHNBLA-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 272.31, ALogP 3.66, HBA 3, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): O=C1c2ccccc2-c2nnc3ccccc3c21
InChIKey: MNWYNMNNUMFSGM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 232.24, ALogP 2.84, HBA 3, HBD 0, PSA 42.85, QED 0.47
Compound (SMILES): O=C1c2ccccc2-c2nnc3c(c21)-c1ccccc1CC3
InChIKey: JRPTUWBXRMQHRP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 284.32, ALogP 3.45, HBA 3, HBD 0, PSA 42.85, QED 0.5
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(c2ccccc2)N2CCNCC2)cc1
InChIKey: BVBMPXYNTVNBOJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist potency was measured using GTP gamma-[35S] binding assay
Measurement: EC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 387.55, ALogP 2.71, HBA 4, HBD 1, PSA 52.65, QED 0.79
Compound (SMILES): O=C1c2ccccc2-c2nnc3c(c21)CCCC3
InChIKey: MNNBYUNXKZDPLL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 236.27, ALogP 2.57, HBA 3, HBD 0, PSA 42.85, QED 0.6
Compound (SMILES): Cc1cc(=O)c(-c2ccc(F)cc2F)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: GPURLOFCRUSYCW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition concentration against cyclooxygenase-2 (COX-2) in human whole blood
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 376.38, ALogP 3.96, HBA 4, HBD 0, PSA 64.35, QED 0.69
Compound (SMILES): Cc1cc(=O)c(-c2ccc(Cl)cc2F)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: XGDBHXGGCVOTPO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition concentration against cyclooxygenase-2 (COX-2) in human whole blood
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 392.84, ALogP 4.48, HBA 4, HBD 0, PSA 64.35, QED 0.66
Compound (SMILES): N#Cc1cccc(-c2cc3c(nn2)-c2ccccc2C3=O)c1
InChIKey: ZIWIPZYFJAYVHX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 283.29, ALogP 3.23, HBA 4, HBD 0, PSA 66.64, QED 0.54
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@]3(C2)C[C@@H](CNc2ncc[nH]2)N(C(=O)OCc2ccccc2)C3)C(=O)O)c(C)c1
InChIKey: BIEDRWCJOCDGPG-OBFLODNTSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of alpha IIb beta3 integrin receptor in human platelet rich plasma
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 667.75, ALogP 2.22, HBA 10, HBD 5, PSA 204.41, QED 0.19
Compound (SMILES): Cc1cc(=O)c(-c2ccc(Cl)c(Cl)c2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: QXJHSRWDYCYSRO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition concentration against cyclooxygenase-2 (COX-2) in human whole blood
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 409.29, ALogP 4.99, HBA 4, HBD 0, PSA 64.35, QED 0.61
Compound (SMILES): Cc1cc(=O)c(Oc2ccc(OC(F)(F)F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: KKQSTHNEWWOUJM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition concentration against cyclooxygenase-2 (COX-2) in human whole blood
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 440.39, ALogP 4.71, HBA 6, HBD 0, PSA 82.81, QED 0.57
Compound (SMILES): CCCCOC(=O)N1C[C@@]2(CC(C(=O)NC[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)=NO2)C[C@H]1CNc1nc2ccccc2[nH]1
InChIKey: KTSCJCLXFWHLBQ-QKNIWELYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation in human platelet-rich plasma by alphaIIb-beta3 integrin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 683.79, ALogP 2.97, HBA 10, HBD 5, PSA 204.41, QED 0.17
Compound (SMILES): CN1C2CCC1C(C(=O)OCCc1ccccc1)C(OC(=O)c1ccccc1)C2
InChIKey: WSTBUYSFCXEAIP-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 19944 nM (pChEMBL 4.699999809265137)
Descriptors: MW 393.48, ALogP 3.48, HBA 5, HBD 0, PSA 55.84, QED 0.7
Compound (SMILES): CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC
InChIKey: CAJIGINSTLKQMM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 294.39, ALogP 2.56, HBA 5, HBD 1, PSA 64.79, QED 0.56
Compound (SMILES): CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N
InChIKey: KCLANYCVBBTKTO-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 294.39, ALogP 2.56, HBA 5, HBD 1, PSA 64.79, QED 0.56
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F
InChIKey: MQTHEUYEXAYKKI-JDCPXUKWSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of bovine trypsin.
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 549.7, ALogP 1.84, HBA 7, HBD 4, PSA 155.8, QED 0.12
Compound (SMILES): O=C(NCCC1CN=C(c2ccccc2)c2ccccc2N1)c1cccs1
InChIKey: VAIUHFYOMQHXGV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 from human cloned receptor
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 375.5, ALogP 4.2, HBA 4, HBD 2, PSA 53.49, QED 0.7
Compound (SMILES): Cc1cc(=O)c(Oc2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: RQVVYXPUTAFVJV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition concentration against cyclooxygenase-2 (COX-2) in human whole blood
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 374.39, ALogP 3.95, HBA 5, HBD 0, PSA 73.58, QED 0.69
Compound (SMILES): CC(=N)N1CC[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)C1
InChIKey: TYMABNNERDVXID-DLYFRVTGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 339.42, ALogP 0.7, HBA 5, HBD 3, PSA 104.93, QED 0.4
Compound (SMILES): CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1
InChIKey: FTLDJPRFCGDUFH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 467.65, ALogP 3.24, HBA 4, HBD 1, PSA 64.09, QED 0.52
Compound (SMILES): COC(=O)N1C[C@@]2(CC(C(=O)NC[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)=NO2)C[C@H]1CNc1ncc[nH]1
InChIKey: UWPKDZSNCCHXJT-KMEZTADASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of alpha IIb beta3 integrin receptor in human platelet rich plasma
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 591.65, ALogP 0.65, HBA 10, HBD 5, PSA 204.41, QED 0.26