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: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: In vitro inhibition of human Tryptase beta.
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
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: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: In vitro inhibition of human Tryptase beta.
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 396.47, ALogP -1.15, HBA 7, HBD 4, PSA 164, QED 0.19
Compound (SMILES): CCCCc1ncc(/C=C(\Cc2ccc(N)cc2)C(=O)O)n1Cc1ccccc1Cl
InChIKey: XLNVCEDEMNNHQB-XMHGGMMESA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]angiotensin II receptor specific binding to rat mesenteric arteries
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 423.94, ALogP 5.22, HBA 4, HBD 2, PSA 81.14, QED 0.36
Compound (SMILES): CCCCc1ncc(/C=C(\Cc2ccc(Cl)c(Cl)c2)C(=O)O)n1Cc1ccccc1Cl
InChIKey: WUNAGXZZIQAIEW-QGOAFFKASA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]angiotensin II receptor specific binding to rat mesenteric arteries
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 477.82, ALogP 6.94, HBA 3, HBD 1, PSA 55.12, QED 0.34
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]CP-55940 ligand
Measurement: Ki = 2.89 nM (pChEMBL 8.539999961853027)
Descriptors: MW 381.52, ALogP 5.89, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): CCCCCCCCCCCCCCCCOCC1COC(COC(=O)N(Cc2ccccn2)C(C)=O)C1
InChIKey: OILUPWOJVMDZBZ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 532.77, ALogP 7.47, HBA 6, HBD 0, PSA 77.96, QED 0.15
Compound (SMILES): O=[N+]([O-])c1ccccc1N1CCN(Cc2nc3ccccc3[nH]2)CC1
InChIKey: KEGYYRUXGXROQP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro EC50 tested on HEK293 cells co-transfected with human Dopamine receptor D4.4 using FLIPR assay
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 337.38, ALogP 2.79, HBA 5, HBD 1, PSA 78.3, QED 0.58
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 double mutant (Gln50Lys Gln55His) enzyme using malachite green assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 422.51, ALogP 4.79, HBA 8, HBD 2, PSA 89.39, QED 0.42
Compound (SMILES): CCCCc1ncc(/C=C(/C(=O)O)C(c2ccccc2)c2cccs2)n1Cc1ccccc1Cl
InChIKey: HTCAJSFSZCDKNO-HAVVHWLPSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]angiotensin II receptor specific binding to rat mesenteric arteries
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 491.06, ALogP 7.29, HBA 4, HBD 1, PSA 55.12, QED 0.24
Compound (SMILES): CCCCc1ncc(/C=C(\Cc2cc(OC)cs2)C(=O)O)n1Cc1ccccc1Cl
InChIKey: NRIPYKSKBQDPOW-LICLKQGHSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]angiotensin II receptor specific binding to rat mesenteric arteries
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 444.98, ALogP 5.71, HBA 5, HBD 1, PSA 64.35, QED 0.41
Compound (SMILES): CCOC(=O)CCCn1ccc2cc(OC(C)=O)c(OC(C)=O)cc2c1=O
InChIKey: CPRRVBYQFGGSAS-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 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 375.38, ALogP 2.2, HBA 8, HBD 0, PSA 100.9, QED 0.54
Compound (SMILES): CC(C)N1C(=O)[C@H](NC(=O)CCC2CCCCC2)N=C(c2ccccc2)c2ccccc21
InChIKey: LPDRKEPSQDAWIV-AREMUKBSSA-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 431.58, ALogP 5.08, HBA 3, HBD 1, PSA 61.77, QED 0.69
Compound (SMILES): CCCCCCCCCCCCCCCCCC1OCC(COP(=O)([O-])OCC[N+](C)(C)C)O1
InChIKey: DQVVTLBQEYIFRI-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 507.69, ALogP 6.2, HBA 6, HBD 0, PSA 77.05, QED 0.09
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: In vitro inhibition of human Tryptase beta.
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of Ikr current in isolated guinea pig myocytes during a 0.5 s voltage clamp step from -50 to -10 mV.
Measurement: IC50 = 100 nM (pChEMBL 7)
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: Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assessed as inhibition of NMDA-evoked elevation of intracellular calcium concentration
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
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 binding affinity tested on HEK293 cells co-transfected with human D4.4 receptor using [3H]spiperone as a radioligand in FLIPR assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor
Measurement: Ki = 2.43 nM (pChEMBL 8.609999656677246)
Descriptors: MW 397.52, ALogP 5.51, HBA 3, HBD 0, PSA 21.7, QED 0.57
Compound (SMILES): CCOC(=O)CCCn1cc(Br)c2cc(O)c(O)cc2c1=O
InChIKey: QJWJIDZOQONWRO-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 370.2, ALogP 2.52, HBA 6, HBD 2, PSA 88.76, QED 0.62
Compound (SMILES): COc1cc2c(cc1OC)C(O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: UGTUAFCYSWJIHS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of Acetylcholinesterase activity in mouse brain homogenate
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 381.52, ALogP 4.21, HBA 4, HBD 1, PSA 41.93, QED 0.81
Compound (SMILES): CN1C(=O)[C@H](NC(=O)CCc2ccc(N)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: FXIVSGCABMSAON-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 412.49, ALogP 3.16, HBA 4, HBD 2, PSA 87.79, QED 0.63
Compound (SMILES): O=C(c1ccncc1)N(CCC1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIKey: KTJJCDOTNADSQC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: In vitro inhibitory concentration against acetylcholinesterase (AChE) obtained from mouse brain homogenate.
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): CCOC(=O)CCCn1ccc2cc(O)c(O)cc2c1=O
InChIKey: RSNKTRYFCVEVQO-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 291.3, ALogP 1.76, HBA 6, HBD 2, PSA 88.76, QED 0.65
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: TNF-alpha production in PBMC by ELISA method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of type 1 steroid-5-alpha-reductase
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of type 1 steroid-5-alpha-reductase
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of type 1 steroid-5-alpha-reductase
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
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: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: In vitro inhibition of human Tryptase beta.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 416.51, ALogP 0.64, HBA 6, HBD 3, PSA 143.77, QED 0.25
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccc2ccccc2c1O)C(=O)N1CCCC1C(N)=O
InChIKey: SKYWIMYOGAWOMB-BHWOMJMDSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: In vitro inhibition of human Tryptase beta.
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 440.5, ALogP 0.38, HBA 5, HBD 6, PSA 174.63, QED 0.2
Compound (SMILES): CCCCc1ncc(/C=C(\Cc2ccc(C)s2)C(=O)O)n1Cc1ccccc1Cl
InChIKey: RSZVFSZUNJOHTM-LDADJPATSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]angiotensin II receptor specific binding to rat mesenteric arteries
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 428.99, ALogP 6.01, HBA 4, HBD 1, PSA 55.12, QED 0.42
Compound (SMILES): CCCCCCCCCCCCCCCCCC1OCC(COCCCCCC[N+](C)(C)C)O1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: ZDQGKEMPXKJQKU-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 484.83, ALogP 8.27, HBA 3, HBD 0, PSA 27.69, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCCCCC1OCC(COCCCCCC[n+]2ccccc2)O1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: JRTQWMZIHLBGGV-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 504.82, ALogP 8.55, HBA 3, HBD 0, PSA 31.57, QED 0.1
Compound (SMILES): CCOC(=O)CCCn1cnc2cc(OC)c(OC)c(N=[N+]=[N-])c2c1=O
InChIKey: IPAVQNROYTZLKO-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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 361.36, ALogP 2.7, HBA 8, HBD 0, PSA 128.41, QED 0.31
Compound (SMILES): CCOC(=O)CCCn1cnc2cc(O)c(O)cc2c1=O
InChIKey: DJWHQVHMIMYJDX-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 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 292.29, ALogP 1.15, HBA 7, HBD 2, PSA 101.65, QED 0.63
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 affinity against opioid receptor kappa 1 from human cloned receptor
Measurement: Ki = 0.25 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 affinity against opioid receptor kappa 1 from human cloned receptor
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
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: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Binding affinity for PKC alpha (C1b domain)
Measurement: Ki = 83.6 nM (pChEMBL 7.079999923706055)
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: Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assessed as inhibition of NMDA-evoked elevation of intracellular calcium concentration
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 334.42, ALogP 3.97, HBA 2, HBD 2, PSA 56.33, QED 0.76
Compound (SMILES): CCOC(=O)CCCN1CNc2ccc(N)cc2C1=O
InChIKey: XPKDORJQIZWBSV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 277.32, ALogP 1.44, HBA 5, HBD 2, PSA 84.66, QED 0.63
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1)N(CCC1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIKey: SLPWVPABBZSEMK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: In vitro inhibitory concentration against acetylcholinesterase (AChE) obtained from mouse brain homogenate.
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of type 1 steroid-5-alpha-reductase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Compound was tested for binding affinity against neuronal nitric oxide synthase(nNOS)
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 216.28, ALogP -0.51, HBA 3, HBD 4, PSA 113.73, QED 0.26
Compound (SMILES): CCCCc1ncc(/C=C(\Cc2ccsc2)C(=O)O)n1Cc1ccccc1Cl
InChIKey: UPQNQTPFWQDAED-LDADJPATSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]angiotensin II receptor specific binding to rat mesenteric arteries
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 414.96, ALogP 5.7, HBA 4, HBD 1, PSA 55.12, QED 0.46
Compound (SMILES): CCCCc1ncc(/C=C(\Cc2ccc([N+](=O)[O-])cc2)C(=O)O)n1Cc1ccccc1Cl
InChIKey: RVIZMQOKPPHJHF-XMHGGMMESA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]angiotensin II receptor specific binding to rat mesenteric arteries
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 453.93, ALogP 5.55, HBA 5, HBD 1, PSA 98.26, QED 0.25
Compound (SMILES): CCCCc1ncc(/C=C(\Cc2ccccc2C)C(=O)O)n1Cc1ccccc1Cl
InChIKey: VQGKUPDMKRZMHR-RCCKNPSSSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]angiotensin II receptor specific binding to rat mesenteric arteries
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 422.96, ALogP 5.95, HBA 3, HBD 1, PSA 55.12, QED 0.43
Compound (SMILES): CCOC(=O)CCCOc1nc(Cl)nc2cc(OC)c(OC)cc12
InChIKey: OHQFDDDTSSNVBX-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 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 354.79, ALogP 3.02, HBA 7, HBD 0, PSA 79.77, QED 0.41
Compound (SMILES): CCOC(=O)CCCn1cnc2cc(N)ccc2c1=O
InChIKey: FZMCUBSLPTZHAL-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 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 275.31, ALogP 1.32, HBA 6, HBD 1, PSA 87.21, QED 0.66
Compound (SMILES): CCOC(=O)CCCn1cnc2ccc(N)cc2c1=O
InChIKey: UACBKXSZEVVPBJ-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 275.31, ALogP 1.32, HBA 6, HBD 1, PSA 87.21, QED 0.66
Compound (SMILES): CNC(=O)CCCn1ccc2cc(OC)c(OC)cc2c1=O
InChIKey: FWEHNFIOGJMNFF-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.35, ALogP 1.54, HBA 5, HBD 1, PSA 69.56, QED 0.88
Compound (SMILES): CN1C(=O)[C@H](NC(=O)CCC2CCCCC2)N=C(c2ccccc2)c2ccccc21
InChIKey: FLGHLGGIQDOQPD-XMMPIXPASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of Ikr current in isolated guinea pig myocytes during a 0.5 s voltage clamp step from -50 to -10 mV.
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): Cc1cccc2sc(C(=N)N)cc12
InChIKey: ZUQRTDFKVYQSKV-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against Urokinase-type plasminogen activator
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 190.27, ALogP 2.49, HBA 2, HBD 2, PSA 49.87, QED 0.53
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: Displacement of [3H]Ro25-6981 from NR2B NMDA receptor in rat forebrain membrane
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
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: Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assessed as inhibition of NMDA-evoked elevation of intracellular calcium concentration
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
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: Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assessed as inhibition of NMDA-evoked elevation of intracellular calcium concentration
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 350.42, ALogP 3.67, HBA 3, HBD 3, PSA 76.56, QED 0.67
Compound (SMILES): CCOc1cc2ncnc(Nc3cccc(-c4ccco4)c3)c2cc1OCC
InChIKey: BIWPVOALWJBGSX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of (EGFR) epidermal growth factor receptor tyrosine kinase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 375.43, ALogP 5.43, HBA 6, HBD 1, PSA 69.41, QED 0.46
Compound (SMILES): CC(C)CCCC(C)C1CCC2C3CCC4NC(=O)C=C[C@]4(C)C3CC[C@]12C
InChIKey: CQUZKGOGHZZCLP-GFPCDNBESA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of type 1 steroid-5-alpha-reductase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 385.64, ALogP 6.36, HBA 1, HBD 1, PSA 29.1, QED 0.59
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of type 1 steroid-5-alpha-reductase
Measurement: IC50 > 1000 nM (pChEMBL 6)
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), Mus musculus
UniProt: P21836
Assay: In vitro inhibitory concentration against acetylcholinesterase (AChE) obtained from mouse brain homogenate.
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): CCCCCCCCCCCCCCCNOC(=O)CC1CCC(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1.[I-]
InChIKey: FNCBDECBJVGJOZ-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 590.83, ALogP 6.56, HBA 7, HBD 1, PSA 98.05, QED 0.09
Compound (SMILES): CC/N=C(/N)NCCCC(N)C(=O)O
InChIKey: ACYCISZIFHPQCU-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Compound was tested for binding affinity against neuronal nitric oxide synthase(nNOS)
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 202.26, ALogP -0.9, HBA 3, HBD 4, PSA 113.73, QED 0.25
Compound (SMILES): CCCCc1ncc(/C=C(\Cc2sccc2C)C(=O)O)n1Cc1ccccc1Cl
InChIKey: MLWFVZZPDTYBOO-LDADJPATSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]angiotensin II receptor specific binding to rat mesenteric arteries
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 428.99, ALogP 6.01, HBA 4, HBD 1, PSA 55.12, QED 0.42
Compound (SMILES): N=C(N)c1ccc(N)cc1
InChIKey: WPANETAWYGDRLL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 135.17, ALogP 0.55, HBA 2, HBD 3, PSA 75.89, QED 0.3
Compound (SMILES): CCCCCCCCCCCCCCCCCCOCC1COC(COC(=O)CCCCC[n+]2ccsc2)C1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: QRWZIIHTVWHHCD-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 566.91, ALogP 8.82, HBA 5, HBD 0, PSA 48.64, QED 0.06
Compound (SMILES): Nc1nc2cc(O)ccc2[nH]1
InChIKey: FNSYWIPPPFVBAV-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against Urokinase-type plasminogen activator
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 149.15, ALogP 0.85, HBA 3, HBD 3, PSA 74.93, QED 0.52
Compound (SMILES): O=C(Cc1ccc(Cl)cc1Cl)N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O
InChIKey: MCANUWBJKZYIBC-HSZRJFAPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of Ikr current in isolated guinea pig myocytes during a 0.5 s voltage clamp step from -50 to -10 mV.
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 520.34, ALogP 5.42, HBA 3, HBD 1, PSA 61.77, QED 0.49
Compound (SMILES): O=C(Cc1cc(Cl)cc(Cl)c1)N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O
InChIKey: CUYBFAFDHAPZGW-HSZRJFAPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of Ikr current in isolated guinea pig myocytes during a 0.5 s voltage clamp step from -50 to -10 mV.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 520.34, ALogP 5.42, HBA 3, HBD 1, PSA 61.77, QED 0.49
Compound (SMILES): CCc1ccc(C2CC3CCC(N3)C2C(=O)OC)cc1
InChIKey: VQVUZWDWIQWSQU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to serotonin transporter in rat frontal cortex
Measurement: IC50 = 8.13 nM (pChEMBL 8.09000015258789)
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: Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assessed as inhibition of NMDA-evoked elevation of intracellular calcium concentration
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of type 1 steroid-5-alpha-reductase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 413.69, ALogP 6.95, HBA 1, HBD 0, PSA 20.31, QED 0.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CC(N)C(=O)CCCCCCCNC(=O)C1=CC(C)(C)N(O)C1(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: SRJJLNWQUVOQJI-JYLGEMGKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity values determined by clotting inhibition assays
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 1608.85
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CC(N)C(=O)CCCCCCCNC(=O)c1ccccc1N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: IWKXUSIAOWQNED-FIFCRQENSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity values determined by clotting inhibition assays
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 1560.77
Compound (SMILES): COc1cc2ccnc(Nc3ccccc3)c2cc1OC
InChIKey: IHJVKWRSCGCOCW-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.33, ALogP 4, HBA 4, HBD 1, PSA 43.38, QED 0.78
Compound (SMILES): O=C(NCCC1CCN(C/C=C/c2ccccc2)CC1)c1ccccc1
InChIKey: KMGNWRYIESBIAZ-JXMROGBWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition against Acetylcholinesterase (AChE)
Measurement: IC50 = 53951.06 nM (pChEMBL 4.269999980926514)
Descriptors: MW 348.49, ALogP 4.23, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): O=C(NCCC1CCN(CCc2ccccc2)CC1)c1ccccc1
InChIKey: ABLICWWFFSGNEZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition against Acetylcholinesterase (AChE)
Measurement: IC50 = 13001.7 nM (pChEMBL 4.889999866485596)
Descriptors: MW 336.48, ALogP 3.76, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): N=C(N)c1cc2cc(-c3cccc(-c4ccccc4)c3O)[nH]c2cc1Cl
InChIKey: FEKRWNWZMOSVBX-UHFFFAOYSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant human hepsin using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
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: 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 = 2000 nM (pChEMBL 5.699999809265137)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of type 1 steroid-5-alpha-reductase
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Compound was tested for binding affinity against neuronal nitric oxide synthase(nNOS)
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 of guinea pig using [3H]U-65693 as radioligand
Measurement: Ki = 4.74 nM (pChEMBL 8.319999694824219)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 of guinea pig using [3H]U-65693 as radioligand
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 389.52, ALogP 4.22, HBA 4, HBD 1, PSA 44.7, QED 0.71
Compound (SMILES): CCCCCCCCCCCCCCOCC1COC(COCCCCCC[n+]2ccsc2)C1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: AJHYUYCMLLJHPE-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 496.82, ALogP 7.74, HBA 4, HBD 0, PSA 31.57, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCC1COC(COCCCCCCC[n+]2ccsc2)C1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: BZONEUFPEIYDEH-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 480.82, ALogP 8.5, HBA 3, HBD 0, PSA 22.34, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCCCCOCC1COC(COC(=O)N(Cc2ccc[n+](CC)c2)C(C)=O)C1.[I-]
InChIKey: JXMUDKBFOWLCIU-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 589.88, ALogP 8.16, HBA 5, HBD 0, PSA 68.95, QED 0.09
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: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: In vitro inhibition of human Tryptase beta.
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of type 1 steroid-5-alpha-reductase
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of type 1 steroid-5-alpha-reductase
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 399.66, ALogP 6.61, HBA 1, HBD 1, PSA 29.1, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc(CCC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1
InChIKey: RMQZNTDRZMBPRP-AREMUKBSSA-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 454.53, ALogP 3.53, HBA 4, HBD 2, PSA 90.87, QED 0.6
Compound (SMILES): CC(=O)N(C)CCC1CCN(Cc2ccccc2)CC1
InChIKey: RBQPQKSBZIHHAR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: In vitro inhibitory concentration against acetylcholinesterase (AChE) obtained from mouse brain homogenate.
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of type 1 steroid-5-alpha-reductase
Measurement: IC50 > 1000 nM (pChEMBL 6)
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), Mus musculus
UniProt: P21836
Assay: In vitro inhibitory concentration against acetylcholinesterase (AChE) obtained from mouse brain homogenate.
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): CN1C(=O)[C@H](NC(=O)Cc2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIKey: GUWGGVBBJNORBJ-HSZRJFAPSA-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 383.45, ALogP 3.19, HBA 3, HBD 1, PSA 61.77, QED 0.75
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of type 1 steroid-5-alpha-reductase
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
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: 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 = 490 nM (pChEMBL 6.309999942779541)
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 affinity against opioid receptor kappa 1 from human cloned receptor
Measurement: Ki = 1.31 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of type 1 steroid-5-alpha-reductase
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of type 1 steroid-5-alpha-reductase
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of type 1 steroid-5-alpha-reductase
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
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), Lactobacillus casei
UniProt: P00469
Assay: Inhibitory concentration against isolated Lactobacillus casei Thymidylate synthase
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
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: Inhibitory activity against HIV-1 protease expressed in Escherichia coli
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
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), Mus musculus
UniProt: P21836
Assay: In vitro inhibitory concentration against acetylcholinesterase (AChE) obtained from mouse brain homogenate.
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): Cn1c(CN2CCN(c3ccccn3)CC2)nc2ccccc21
InChIKey: PFKBTYIOBXMJNI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive modulation of human mGluR2 expressed in CHO cells co-expressing Ga16 G-protein assessed as glutamate-induced response by FLIPR assay
Measurement: EC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 307.4, ALogP 2.29, HBA 5, HBD 0, PSA 37.19, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCNCC1)C2
InChIKey: PGBZORAISITZTF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of Acetylcholinesterase activity in mouse brain homogenate
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
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: 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 = 100 nM (pChEMBL 7)
Descriptors: MW 341.41, ALogP 4.8, HBA 2, HBD 4, PSA 85.89, QED 0.32
Compound (SMILES): O=C(c1cc2ccc(O)cc2[nH]1)N1CCC(c2ccccc2)CC1
InChIKey: XLJLDVFESVWDSF-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 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 320.39, ALogP 3.89, HBA 2, HBD 2, PSA 56.33, QED 0.75
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: Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assessed as inhibition of NMDA-evoked elevation of intracellular calcium concentration
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
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), Mus musculus
UniProt: P21836
Assay: In vitro inhibitory concentration against acetylcholinesterase (AChE) obtained from mouse brain homogenate.
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: Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assessed as inhibition of NMDA-evoked elevation of intracellular calcium concentration
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 334.42, ALogP 3.97, HBA 2, HBD 2, PSA 56.33, QED 0.76
Compound (SMILES): CCOC(=O)CCCn1c(Cl)nc2cc(OC)c(OC)cc2c1=O
InChIKey: IOWJVVPQLPSBFZ-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 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 354.79, ALogP 2.41, HBA 7, HBD 0, PSA 79.65, QED 0.56
Compound (SMILES): CCOC(=O)CCCn1c(Nc2ccc(N=[N+]=[N-])cc2)nc2cc(OC)c(OC)cc2c1=O
InChIKey: IUZFFQUDUCMDOJ-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 452.47, ALogP 4.44, HBA 9, HBD 1, PSA 140.44, QED 0.21
Compound (SMILES): CCOC(=O)CCCn1c(N=[N+]=[N-])nc2cc(OC)c(OC)cc2c1=O
InChIKey: SORIKEXOWNRDFG-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 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 361.36, ALogP 2.7, HBA 8, HBD 0, PSA 128.41, QED 0.31
Compound (SMILES): CN(CCC1CCN(CC23CC4CC(CC(C4)C2)C3)CC1)C(=O)c1ccccc1
InChIKey: IZCMYQXRXQUESE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition against Acetylcholinesterase (AChE)
Measurement: IC50 = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 394.6, ALogP 5.08, HBA 2, HBD 0, PSA 23.55, QED 0.67
Compound (SMILES): CN(CCC1CCN(CC2CCCCC2)CC1)C(=O)c1ccccc1
InChIKey: CWXUIVIUCOBFEM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition against Acetylcholinesterase (AChE)
Measurement: IC50 = 410.2 nM (pChEMBL 6.389999866485596)
Descriptors: MW 342.53, ALogP 4.44, HBA 2, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): CCOc1cc2ncnc(Nc3cccc(-c4csc(C)n4)c3)c2cc1OCC
InChIKey: IMZBSZFOSHTOBQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 406.51, ALogP 5.6, HBA 7, HBD 1, PSA 69.16, QED 0.43
Compound (SMILES): CN(CCC1CCN(CC2CC2)CC1)C(=O)c1ccccc1
InChIKey: GFSATERCQIHYAN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition against Acetylcholinesterase (AChE)
Measurement: IC50 = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 300.45, ALogP 3.27, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2ccccc2CC1CC1CCN(Cc2ccccc2)CC1
InChIKey: NCTLDXMBTJBAHY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of Acetylcholinesterase activity in mouse brain homogenate
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 319.45, ALogP 4.34, HBA 2, HBD 0, PSA 20.31, QED 0.84