lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(/C(F)=C/C3CC3)c2)N=C1N
InChIKey: SQRMALBFLFFPQZ-IFNMQTAJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells assessed as reduction in amyloid beta level by sandwich ELISA
Measurement: EC50 = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 415.42, ALogP 4.04, HBA 4, HBD 1, PSA 67.92, QED 0.77
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(OCCC=C(F)F)c2)N=C1N
InChIKey: UHWBHOZJAQBPJW-OAQYLSRUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells assessed as reduction in amyloid beta level by sandwich ELISA
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 437.39, ALogP 3.87, HBA 5, HBD 1, PSA 77.15, QED 0.5
Compound (SMILES): Cc1cc([C@]2(c3ccc(F)c(OCC(F)F)c3)N=C(N)N(C)C2=O)ccc1OC(F)F
InChIKey: WADUKYMEQUUKLV-HXUWFJFHSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 by FRET assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 443.37, ALogP 3.41, HBA 5, HBD 1, PSA 77.15, QED 0.67
Compound (SMILES): Cc1c(C(=O)NCCN2CCCC2)cc(-c2ccc3ccccc3c2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: ZVQZAALGXQRXQB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 502.64, ALogP 4.08, HBA 5, HBD 2, PSA 97.43, QED 0.4
Compound (SMILES): Cc1c(C(=O)NCCN2CCCCC2)cc(-c2ccc3ccccc3c2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: QIWATSSWAUUSFM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 516.67, ALogP 4.47, HBA 5, HBD 2, PSA 97.43, QED 0.38
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cc(-c2ccccc2)ccc1OC
InChIKey: LBQMRSNKEUNXMT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Enzyme Inhibition Assay: Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aureus and S. pyogenes inhibition, and evaluated for mammalian cell toxicity.
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 358.45, ALogP 3.47, HBA 5, HBD 2, PSA 87.05, QED 0.7
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1-c1ccccc1
InChIKey: XOGAWBOINWDZML-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of wild type Bacillus anthracis recombinant DHFR
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 358.45, ALogP 3.47, HBA 5, HBD 2, PSA 87.05, QED 0.7
Compound (SMILES): O=C(OCC(F)(F)F)c1cc2c(cn1)[nH]c1ccc(-c3ccccc3)cc12
InChIKey: LSHLIINFMYHQMQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 370.33, ALogP 5.1, HBA 3, HBD 1, PSA 54.98, QED 0.51
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(C(C)(C)C)cc12
InChIKey: ACHPNNOYBNCORU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 8.93 nM (pChEMBL 8.050000190734863)
Descriptors: MW 324.42, ALogP 4.97, HBA 3, HBD 1, PSA 54.98, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(F)cc12
InChIKey: KBMIXEOSQPPORV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 4.54 nM (pChEMBL 8.34000015258789)
Descriptors: MW 286.31, ALogP 3.81, HBA 3, HBD 1, PSA 54.98, QED 0.69
Compound (SMILES): CCC(CC)(c1ccc(OCC(=O)C(C)(C)Cc2ccccc2)c(C)c1)c1ccc(OC[C@@H](O)CO)c(C)c1
InChIKey: SSOHGBNXAJRVMB-LJAQVGFWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Antiandrogen activity against androgen receptor in androgen-dependent mouse SC3 cells assessed as inhibition of testosterone-induced cell proliferation by WST1 assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.72, ALogP 6.36, HBA 5, HBD 2, PSA 75.99, QED 0.25
Compound (SMILES): COc1ccccc1-c1cn2c(-c3ccc(Cl)cc3)c(CN)c(C)nc2n1
InChIKey: NIMUNPIVQZITIV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 after 15 mins by para-nitroaniline release assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.86, ALogP 4.49, HBA 5, HBD 1, PSA 65.44, QED 0.57
Compound (SMILES): Cc1c(C(=O)NCCCCCN(C)CCCCCN)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: ZWEUSOIZQIEIES-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 564.99, ALogP 6.77, HBA 5, HBD 2, PSA 76.18, QED 0.21
Compound (SMILES): [K+].[S-]c1nnc(Cc2nc(-c3ccccc3)no2)n1CCCn1ccnc1
InChIKey: BAXRVGRDGJABKN-UHFFFAOYSA-M
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 by spectrophotometry
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.44, ALogP 2.49, HBA 9, HBD 1, PSA 87.45, QED 0.51
Compound (SMILES): CS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4c3OCO4)n2)c1
InChIKey: YZQWWQPQOLRGER-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 autophosphorylation expressed in CHOK1 cells
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 384.42, ALogP 3.1, HBA 8, HBD 2, PSA 102.44, QED 0.69
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CCCC4)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3
InChIKey: QWTULUQEUAAAGP-MPFGFTFXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum membranes
Measurement: Ki = 33.6 nM (pChEMBL 7.46999979019165)
Descriptors: MW 440.59, ALogP 4.53, HBA 4, HBD 2, PSA 56.59, QED 0.61
Compound (SMILES): CO/N=C1\CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: ZVNAOYPTGIUYRO-NLXZVWKGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [1,2-3H]-cortisone to cortisol by scintillation counting
Measurement: IC50 = 1508 nM (pChEMBL 5.820000171661377)
Descriptors: MW 497.72, ALogP 7.05, HBA 4, HBD 1, PSA 75.96, QED 0.41
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC(c3ccccc3)C3CCN(CC(F)F)CC3)C[C@H]2C1
InChIKey: IDSHXLDGGWIGBW-IQCGEYIDSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 by cell-cell fusion inhibition assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 511.66, ALogP 4.25, HBA 5, HBD 0, PSA 52.57, QED 0.53
Compound (SMILES): CCCS(=O)(=O)N(CCN(Cc1cncn1C)c1ccc(C#N)cc1)Cc1ccccc1
InChIKey: KGKPSDXDDIJGRA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 451.6, ALogP 3.54, HBA 6, HBD 0, PSA 82.23, QED 0.45
Compound (SMILES): Cn1cncc1CN(CCN(Cc1ccccc1)S(=O)(=O)C1CC1)c1ccc(C#N)cc1
InChIKey: XFFWOIGDSJUTPZ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 449.58, ALogP 3.29, HBA 6, HBD 0, PSA 82.23, QED 0.47
Compound (SMILES): Cl.c1ccc(Nc2cncc(OC[C@@H]3CCCN3)c2)cc1
InChIKey: VOWWMNAHQCWRRN-UQKRIMTDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Inactivation of nAChR alpha4beta2 in human SH-EP1 cells
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 269.35, ALogP 2.96, HBA 4, HBD 2, PSA 46.18, QED 0.88
Compound (SMILES): Cl.c1ccc(CNc2cncc(OC[C@@H]3CCCN3)c2)cc1
InChIKey: HRMMNGRWSQRPNZ-RSAXXLAASA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat nAChR alpha2beta2
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 283.38, ALogP 2.82, HBA 4, HBD 2, PSA 46.18, QED 0.86
Compound (SMILES): CCN(c1ccccc1)c1cncc(OC[C@@H]2CCCN2)c1.Cl
InChIKey: AAHSNVCFNUBEDA-RSAXXLAASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human nAChR alpha4beta2 in human SH-EP1 cells assessed as induction in rubidium efflux
Measurement: EC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 297.4, ALogP 3.37, HBA 4, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): CN(Cc1ccccc1)c1cncc(OC[C@@H]2CCCN2)c1.Cl
InChIKey: KVSBKADBGNYQLF-NTISSMGPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human nAChR alpha4beta2 in human SH-EP1 cells assessed as induction in rubidium efflux
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 297.4, ALogP 2.85, HBA 4, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): NC(=O)c1cc(-c2ccncc2)[nH]c1-c1ccccc1
InChIKey: YWWBPTREUNINAH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 263.3, ALogP 2.84, HBA 2, HBD 2, PSA 71.77, QED 0.76
Compound (SMILES): CCCC(=O)c1cc2c(cn1)[nH]c1ccc(F)cc12
InChIKey: JYQBFIUGGKNLDH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 256.28, ALogP 3.84, HBA 2, HBD 1, PSA 45.75, QED 0.72
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(C#Cc3ccc4[nH]c5cnc(C(=O)OC(C)(C)C)cc5c4c3)cc12
InChIKey: XJCSIGHRPMXCCH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 558.64, ALogP 7.06, HBA 6, HBD 2, PSA 109.96, QED 0.17
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(C#CC#Cc3ccc4[nH]c5cnc(C(=O)OC(C)(C)C)cc5c4c3)cc12
InChIKey: PRAPAJSGMGWZLK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 582.66, ALogP 7.06, HBA 6, HBD 2, PSA 109.96, QED 0.17
Compound (SMILES): CCC(C)OC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: HRNSOLSYHZMSCD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 268.32, ALogP 3.67, HBA 3, HBD 1, PSA 54.98, QED 0.74
Compound (SMILES): CC(C)COc1cc2c(cn1)[nH]c1ccccc12
InChIKey: KWHWSXISOMCUPZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 240.31, ALogP 3.75, HBA 2, HBD 1, PSA 37.91, QED 0.76
Compound (SMILES): CC/C=C/C=C/Oc1cc2c(cn1)[nH]c1ccccc12
InChIKey: PUUXLLSHSWLAML-YZQQHVNFSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 264.33, ALogP 4.57, HBA 2, HBD 1, PSA 37.91, QED 0.55
Compound (SMILES): Cc1n[nH]cc1-c1ccnc(NC2CCCC2)n1
InChIKey: YMRCYWPBGGJWQL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf21 cells after 60 mins by TR-FRET assay
Measurement: IC50 = 936 nM (pChEMBL 6.03000020980835)
Descriptors: MW 243.31, ALogP 2.53, HBA 4, HBD 2, PSA 66.49, QED 0.87
Compound (SMILES): Cc1n[nH]cc1-c1ccnc(NC2CCCCC2)n1
InChIKey: DCWCMCDCSBJJQE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf21 cells after 60 mins by TR-FRET assay
Measurement: IC50 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 257.34, ALogP 2.92, HBA 4, HBD 2, PSA 66.49, QED 0.89
Compound (SMILES): CC[C@@H](C)OC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: HRNSOLSYHZMSCD-SNVBAGLBSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 268.32, ALogP 3.67, HBA 3, HBD 1, PSA 54.98, QED 0.74
Compound (SMILES): CC[C@H](C)OC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: HRNSOLSYHZMSCD-JTQLQIEISA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 268.32, ALogP 3.67, HBA 3, HBD 1, PSA 54.98, QED 0.74
Compound (SMILES): O=C(NCCS(=O)(=O)N[C@@H](CNC(=O)c1ccc(OCCNC2=NCCCN2)cc1)C(=O)O)OCCOCCOCCOC(=O)NCCS(=O)(=O)N[C@@H](CNC(=O)c1ccc(OCCNC2=NCCCN2)cc1)C(=O)O
InChIKey: YNVYQJGEOYPMMJ-ZPGRZCPFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of biotinylated vitronectin binding to human alphaVbeta3 integrin after 3 hrs by ELISA
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 1115.21
Compound (SMILES): O=C(NCCS(=O)(=O)N[C@@H](CNC(=O)c1ccc(OCCNC2=NCCCN2)cc1)C(=O)O)OCCOCCOCCOCCOC(=O)NCCS(=O)(=O)N[C@@H](CNC(=O)c1ccc(OCCNC2=NCCCN2)cc1)C(=O)O
InChIKey: DOULIFPELQSYIR-UWXQCODUSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of biotinylated vitronectin binding to human alphaVbeta3 integrin after 3 hrs by ELISA
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 1159.27
Compound (SMILES): O=C(NCCS(=O)(=O)N[C@@H](CNC(=O)c1ccc(OCCNC2=NCCCN2)cc1)C(=O)O)OCCOCCOCCOCCOCCOCCOCCOCCOC(=O)NCCS(=O)(=O)N[C@@H](CNC(=O)c1ccc(OCCNC2=NCCCN2)cc1)C(=O)O
InChIKey: OVLTXZRGJNTGSK-ZYBCLOSLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of biotinylated vitronectin binding to human alphaVbeta3 integrin after 3 hrs by ELISA
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 1335.48
Compound (SMILES): CC(C)(CNC(=O)OCCOCCOCCOC(=O)NCC(C)(C)COC(=O)NCCS(=O)(=O)N[C@@H](CNC(=O)c1ccc(OCCNC2=NCCCN2)cc1)C(=O)O)COC(=O)NCCS(=O)(=O)N[C@@H](CNC(=O)c1ccc(OCCNC2=NCCCN2)cc1)C(=O)O
InChIKey: CFHPIPZTEAYFIR-CXNSMIOJSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of biotinylated vitronectin binding to human alphaVbeta3 integrin after 3 hrs by ELISA
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 1373.53
Compound (SMILES): CC(C)(CNC(=O)OCCOCCOCCOCCOC(=O)NCC(C)(C)COC(=O)NCCS(=O)(=O)N[C@@H](CNC(=O)c1ccc(OCCNC2=NCCCN2)cc1)C(=O)O)COC(=O)NCCS(=O)(=O)N[C@@H](CNC(=O)c1ccc(OCCNC2=NCCCN2)cc1)C(=O)O
InChIKey: KSQUEZUEYFZRQY-ZYBCLOSLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of biotinylated vitronectin binding to human alphaVbeta3 integrin after 3 hrs by ELISA
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 1417.58
Compound (SMILES): CC(C)(CNC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOC(=O)NCC(C)(C)COC(=O)NCCS(=O)(=O)N[C@@H](CNC(=O)c1ccc(OCCNC2=NCCCN2)cc1)C(=O)O)COC(=O)NCCS(=O)(=O)N[C@@H](CNC(=O)c1ccc(OCCNC2=NCCCN2)cc1)C(=O)O
InChIKey: PDPLWPUOLLTXCX-PJYGOTMFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of biotinylated vitronectin binding to human alphaVbeta3 integrin after 3 hrs by ELISA
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 1593.8
Compound (SMILES): O=c1c(F)ccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: HYHCJHBDDKMCTD-JGVFFNPUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from rat alpha4beta2 nAChR in rat brain cell membrane
Measurement: Ki = 6.53 nM (pChEMBL 8.1899995803833)
Descriptors: MW 208.24, ALogP 0.69, HBA 3, HBD 1, PSA 34.03, QED 0.68
Compound (SMILES): O=c1c(C(F)(F)F)ccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: XYMFSLYJUKLULF-JGVFFNPUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from rat alpha4beta2 nAChR in rat brain cell membrane
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 258.24, ALogP 1.57, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): Cc1ccc2n(c1=O)C[C@@H]1CNC[C@H]2C1
InChIKey: MYEABNSFVNHLCV-VHSXEESVSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from rat alpha4beta2 nAChR in rat brain cell membrane
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 204.27, ALogP 0.86, HBA 3, HBD 1, PSA 34.03, QED 0.68
Compound (SMILES): O=c1cccc2n1C[C@@H]1C[C@@H]2CN(I)C1
InChIKey: FUMWGDVEPUJNAC-RKDXNWHRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from rat alpha4beta2 nAChR in rat brain cell membrane
Measurement: Ki = 0.165 nM (pChEMBL 9.779999732971191)
Descriptors: MW 316.14, ALogP 1.62, HBA 3, HBD 0, PSA 25.24, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)c1ccc2[nH]c3ccc(C#Cc4ccc5[nH]c6ccc(C(=O)OC(C)(C)C)cc6c5c4)cc3c2c1
InChIKey: MFHJVQXEYIWUCI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 556.66, ALogP 8.27, HBA 4, HBD 2, PSA 84.18, QED 0.17
Compound (SMILES): CCOC(=O)c1cc2c(cn1)[nH]c1ccc(I)cc12
InChIKey: LTYUPBZLKIUGQX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 366.16, ALogP 3.5, HBA 3, HBD 1, PSA 54.98, QED 0.56
Compound (SMILES): CCOC(=O)c1cc2c(cn1)[nH]c1ccc(C#C[Si](C)(C)C)cc12
InChIKey: CFMPKKXOXYNZHF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 336.47
Compound (SMILES): C#Cc1ccc2[nH]c3cnc(C(=O)OCC(F)(F)F)cc3c2c1
InChIKey: HOXYFGSUNKVYSV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 318.25, ALogP 3.42, HBA 3, HBD 1, PSA 54.98, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(I)cc12
InChIKey: RQCRZVPWNJSJSP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 394.21, ALogP 4.28, HBA 3, HBD 1, PSA 54.98, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(C#C[Si](C)(C)C)cc12
InChIKey: WDTGOYDHZIXMQO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 364.52
Compound (SMILES): C#Cc1ccc2[nH]c3cnc(C(=O)OC(C)(C)C)cc3c2c1
InChIKey: NPBFSLFGBCAWAF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 0.972 nM (pChEMBL 9.010000228881836)
Descriptors: MW 292.34, ALogP 3.65, HBA 3, HBD 1, PSA 54.98, QED 0.55
Compound (SMILES): C[Si](C)(C)C#Cc1ccc2[nH]c3cnc(C(=O)OCC(F)(F)F)cc3c2c1
InChIKey: AYRJXCIMSHQLPG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 390.44
Compound (SMILES): O=C(OCC(F)(F)F)c1cc2c(cn1)[nH]c1ccc(I)cc12
InChIKey: LHZRRFPLRXPXFH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 420.13, ALogP 4.04, HBA 3, HBD 1, PSA 54.98, QED 0.5
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)c1cc2c(cn1)[nH]c1ccc(I)cc12
InChIKey: NJHDFBWEGMPSBV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 488.12, ALogP 4.97, HBA 3, HBD 1, PSA 54.98, QED 0.32
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(-c3ccco3)cc12
InChIKey: CLMNGHYEDSVQIK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 334.38, ALogP 4.93, HBA 4, HBD 1, PSA 68.12, QED 0.53
Compound (SMILES): O=C(OCC(F)(F)F)c1cc2c(cn1)[nH]c1ccc(-c3ccco3)cc12
InChIKey: ZPQLCRIOLZPVJB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 360.29, ALogP 4.7, HBA 4, HBD 1, PSA 68.12, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(-c3cccs3)cc12
InChIKey: XIBAUTSZDOVNEE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 350.44, ALogP 5.4, HBA 4, HBD 1, PSA 54.98, QED 0.49
Compound (SMILES): CCOC(=O)c1cncn1[C@H](C)c1ccc(C2(C(F)(F)F)N=N2)cc1
InChIKey: XILQKEHRYUALQZ-SNVBAGLBSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at human GABA-A alpha-1-beta-2-gamma-2 receptor expressed in Xenopus laevis
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 352.32, ALogP 3.85, HBA 6, HBD 0, PSA 68.84, QED 0.77
Compound (SMILES): O=C(OCC(F)(F)F)c1cc2c(cn1)[nH]c1ccc(-c3cccs3)cc12
InChIKey: UNJFTNACNPGPEC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 376.36, ALogP 5.16, HBA 4, HBD 1, PSA 54.98, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(-c3ccccc3)cc12
InChIKey: OTWGFFXBGMUFBP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 3.63 nM (pChEMBL 8.4399995803833)
Descriptors: MW 344.41, ALogP 5.34, HBA 3, HBD 1, PSA 54.98, QED 0.5
Compound (SMILES): CCOC(=O)c1cncn1[C@@H](C)c1ccc(C2(C(F)(F)F)N=N2)cc1
InChIKey: XILQKEHRYUALQZ-JTQLQIEISA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at human GABA-A alpha-1-beta-2-gamma-2 receptor expressed in Xenopus laevis
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 352.32, ALogP 3.85, HBA 6, HBD 0, PSA 68.84, QED 0.77
Compound (SMILES): O=C(OCC(F)(F)F)c1cc2c(cn1)[nH]c1ccc(-c3ccccc3)cc12
InChIKey: LSHLIINFMYHQMQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 370.33, ALogP 5.1, HBA 3, HBD 1, PSA 54.98, QED 0.51
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(C(C)(C)C)cc12
InChIKey: ACHPNNOYBNCORU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 2.78 nM (pChEMBL 8.5600004196167)
Descriptors: MW 324.42, ALogP 4.97, HBA 3, HBD 1, PSA 54.98, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(F)cc12
InChIKey: KBMIXEOSQPPORV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 1.62 nM (pChEMBL 8.789999961853027)
Descriptors: MW 286.31, ALogP 3.81, HBA 3, HBD 1, PSA 54.98, QED 0.69
Compound (SMILES): CCCS(=O)(=O)N(CCN(Cc1cncn1C)c1ccc(C#N)cc1)Cc1ccccc1
InChIKey: KGKPSDXDDIJGRA-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 451.6, ALogP 3.54, HBA 6, HBD 0, PSA 82.23, QED 0.45
Compound (SMILES): Cn1cncc1CN(CCN(Cc1ccccc1)S(=O)(=O)C1CC1)c1ccc(C#N)cc1
InChIKey: XFFWOIGDSJUTPZ-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 449.58, ALogP 3.29, HBA 6, HBD 0, PSA 82.23, QED 0.47
Compound (SMILES): Cl.c1ccc(Nc2cncc(OC[C@@H]3CCCN3)c2)cc1
InChIKey: VOWWMNAHQCWRRN-UQKRIMTDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat nAChR alpha4beta2
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 269.35, ALogP 2.96, HBA 4, HBD 2, PSA 46.18, QED 0.88
Compound (SMILES): Cl.c1ccc(CNc2cncc(OC[C@@H]3CCCN3)c2)cc1
InChIKey: HRMMNGRWSQRPNZ-RSAXXLAASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat nAChR alpha4beta2
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 283.38, ALogP 2.82, HBA 4, HBD 2, PSA 46.18, QED 0.86
Compound (SMILES): CCN(c1ccccc1)c1cncc(OC[C@@H]2CCCN2)c1.Cl
InChIKey: AAHSNVCFNUBEDA-RSAXXLAASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Inactivation of nAChR alpha4beta2 in human SH-EP1 cells
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 297.4, ALogP 3.37, HBA 4, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): CN(Cc1ccccc1)c1cncc(OC[C@@H]2CCCN2)c1.Cl
InChIKey: KVSBKADBGNYQLF-NTISSMGPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Inactivation of nAChR alpha4beta2 in human SH-EP1 cells
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 297.4, ALogP 2.85, HBA 4, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): CCCC(=O)c1cc2c(cn1)[nH]c1ccc(F)cc12
InChIKey: JYQBFIUGGKNLDH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 256.28, ALogP 3.84, HBA 2, HBD 1, PSA 45.75, QED 0.72
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(C#Cc3ccc4[nH]c5cnc(C(=O)OC(C)(C)C)cc5c4c3)cc12
InChIKey: XJCSIGHRPMXCCH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 558.64, ALogP 7.06, HBA 6, HBD 2, PSA 109.96, QED 0.17
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(C#CC#Cc3ccc4[nH]c5cnc(C(=O)OC(C)(C)C)cc5c4c3)cc12
InChIKey: PRAPAJSGMGWZLK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 1059 nM (pChEMBL 5.96999979019165)
Descriptors: MW 582.66, ALogP 7.06, HBA 6, HBD 2, PSA 109.96, QED 0.17
Compound (SMILES): CCC(C)OC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: HRNSOLSYHZMSCD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 268.32, ALogP 3.67, HBA 3, HBD 1, PSA 54.98, QED 0.74
Compound (SMILES): CC/C=C/C=C/Oc1cc2c(cn1)[nH]c1ccccc12
InChIKey: PUUXLLSHSWLAML-YZQQHVNFSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 818 nM (pChEMBL 6.090000152587891)
Descriptors: MW 264.33, ALogP 4.57, HBA 2, HBD 1, PSA 37.91, QED 0.55
Compound (SMILES): Cc1n[nH]cc1-c1ccnc(NC2CCCC2)n1
InChIKey: YMRCYWPBGGJWQL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/cyclin B after 2 hrs by IMAP-FP assay
Measurement: IC50 = 2722 nM (pChEMBL 5.570000171661377)
Descriptors: MW 243.31, ALogP 2.53, HBA 4, HBD 2, PSA 66.49, QED 0.87
Compound (SMILES): Cc1n[nH]cc1-c1ccnc(NC2CCCCC2)n1
InChIKey: DCWCMCDCSBJJQE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/cyclin B after 2 hrs by IMAP-FP assay
Measurement: IC50 = 3303 nM (pChEMBL 5.480000019073486)
Descriptors: MW 257.34, ALogP 2.92, HBA 4, HBD 2, PSA 66.49, QED 0.89
Compound (SMILES): NCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: YRTJBUGCGGXTRV-PMERELPUSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at alpha3beta4 nAChR (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced channel activation at -100 mV holding potential treated for 1 min by two electrode voltage-clamp assay
Measurement: IC50 = 2.83 nM (pChEMBL 8.550000190734863)
Descriptors: MW 535.78, ALogP 4.24, HBA 5, HBD 5, PSA 108.28, QED 0.18
Compound (SMILES): NCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)Cc1cccc2ccccc12
InChIKey: BKXZRLFPGYWHTM-LJAQVGFWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at alpha3beta4 nAChR (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced channel activation at -100 mV holding potential treated for 1 min by two electrode voltage-clamp assay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 523.77, ALogP 3.65, HBA 5, HBD 5, PSA 108.28, QED 0.19
Compound (SMILES): CC[C@@H](C)OC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: HRNSOLSYHZMSCD-SNVBAGLBSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 268.32, ALogP 3.67, HBA 3, HBD 1, PSA 54.98, QED 0.74
Compound (SMILES): CC[C@H](C)OC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: HRNSOLSYHZMSCD-JTQLQIEISA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 268.32, ALogP 3.67, HBA 3, HBD 1, PSA 54.98, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)c1ccc2[nH]c3ccc(C#Cc4ccc5[nH]c6ccc(C(=O)OC(C)(C)C)cc6c5c4)cc3c2c1
InChIKey: MFHJVQXEYIWUCI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 556.66, ALogP 8.27, HBA 4, HBD 2, PSA 84.18, QED 0.17
Compound (SMILES): CCOC(=O)c1cc2c(cn1)[nH]c1ccc(I)cc12
InChIKey: LTYUPBZLKIUGQX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 366.16, ALogP 3.5, HBA 3, HBD 1, PSA 54.98, QED 0.56
Compound (SMILES): CCOC(=O)c1cc2c(cn1)[nH]c1ccc(C#C[Si](C)(C)C)cc12
InChIKey: CFMPKKXOXYNZHF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 336.47
Compound (SMILES): C#Cc1ccc2[nH]c3cnc(C(=O)OCC(F)(F)F)cc3c2c1
InChIKey: HOXYFGSUNKVYSV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 44.6 nM (pChEMBL 7.349999904632568)
Descriptors: MW 318.25, ALogP 3.42, HBA 3, HBD 1, PSA 54.98, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(I)cc12
InChIKey: RQCRZVPWNJSJSP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 44.9 nM (pChEMBL 7.349999904632568)
Descriptors: MW 394.21, ALogP 4.28, HBA 3, HBD 1, PSA 54.98, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(C#C[Si](C)(C)C)cc12
InChIKey: WDTGOYDHZIXMQO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 364.52
Compound (SMILES): C#Cc1ccc2[nH]c3cnc(C(=O)OC(C)(C)C)cc3c2c1
InChIKey: NPBFSLFGBCAWAF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 292.34, ALogP 3.65, HBA 3, HBD 1, PSA 54.98, QED 0.55
Compound (SMILES): C[Si](C)(C)C#Cc1ccc2[nH]c3cnc(C(=O)OCC(F)(F)F)cc3c2c1
InChIKey: AYRJXCIMSHQLPG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 390.44
Compound (SMILES): O=C(OCC(F)(F)F)c1cc2c(cn1)[nH]c1ccc(I)cc12
InChIKey: LHZRRFPLRXPXFH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 420.13, ALogP 4.04, HBA 3, HBD 1, PSA 54.98, QED 0.5
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)c1cc2c(cn1)[nH]c1ccc(I)cc12
InChIKey: NJHDFBWEGMPSBV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 488.12, ALogP 4.97, HBA 3, HBD 1, PSA 54.98, QED 0.32
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(-c3ccco3)cc12
InChIKey: CLMNGHYEDSVQIK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 334.38, ALogP 4.93, HBA 4, HBD 1, PSA 68.12, QED 0.53
Compound (SMILES): O=C(OCC(F)(F)F)c1cc2c(cn1)[nH]c1ccc(-c3ccco3)cc12
InChIKey: ZPQLCRIOLZPVJB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 360.29, ALogP 4.7, HBA 4, HBD 1, PSA 68.12, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(-c3cccs3)cc12
InChIKey: XIBAUTSZDOVNEE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 350.44, ALogP 5.4, HBA 4, HBD 1, PSA 54.98, QED 0.49
Compound (SMILES): O=C(OCC(F)(F)F)c1cc2c(cn1)[nH]c1ccc(-c3cccs3)cc12
InChIKey: UNJFTNACNPGPEC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 376.36, ALogP 5.16, HBA 4, HBD 1, PSA 54.98, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(-c3ccccc3)cc12
InChIKey: OTWGFFXBGMUFBP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 2.02 nM (pChEMBL 8.699999809265137)
Descriptors: MW 344.41, ALogP 5.34, HBA 3, HBD 1, PSA 54.98, QED 0.5
Compound (SMILES): O=C(OCC(F)(F)F)c1cc2c(cn1)[nH]c1ccc(-c3ccccc3)cc12
InChIKey: LSHLIINFMYHQMQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 370.33, ALogP 5.1, HBA 3, HBD 1, PSA 54.98, QED 0.51
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(C(C)(C)C)cc12
InChIKey: ACHPNNOYBNCORU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 8.93 nM (pChEMBL 8.050000190734863)
Descriptors: MW 324.42, ALogP 4.97, HBA 3, HBD 1, PSA 54.98, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(F)cc12
InChIKey: KBMIXEOSQPPORV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 4.54 nM (pChEMBL 8.34000015258789)
Descriptors: MW 286.31, ALogP 3.81, HBA 3, HBD 1, PSA 54.98, QED 0.69
Compound (SMILES): NC(=O)c1cc(-c2ccncc2)[nH]c1-c1ccccc1
InChIKey: YWWBPTREUNINAH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 263.3, ALogP 2.84, HBA 2, HBD 2, PSA 71.77, QED 0.76
Compound (SMILES): CCCC(=O)c1cc2c(cn1)[nH]c1ccc(F)cc12
InChIKey: JYQBFIUGGKNLDH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 256.28, ALogP 3.84, HBA 2, HBD 1, PSA 45.75, QED 0.72
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(C#Cc3ccc4[nH]c5cnc(C(=O)OC(C)(C)C)cc5c4c3)cc12
InChIKey: XJCSIGHRPMXCCH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 558.64, ALogP 7.06, HBA 6, HBD 2, PSA 109.96, QED 0.17
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(C#CC#Cc3ccc4[nH]c5cnc(C(=O)OC(C)(C)C)cc5c4c3)cc12
InChIKey: PRAPAJSGMGWZLK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 582.66, ALogP 7.06, HBA 6, HBD 2, PSA 109.96, QED 0.17
Compound (SMILES): CCC(C)OC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: HRNSOLSYHZMSCD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 268.32, ALogP 3.67, HBA 3, HBD 1, PSA 54.98, QED 0.74
Compound (SMILES): CC(C)COc1cc2c(cn1)[nH]c1ccccc12
InChIKey: KWHWSXISOMCUPZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16445
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 240.31, ALogP 3.75, HBA 2, HBD 1, PSA 37.91, QED 0.76
Compound (SMILES): CC/C=C/C=C/Oc1cc2c(cn1)[nH]c1ccccc12
InChIKey: PUUXLLSHSWLAML-YZQQHVNFSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 264.33, ALogP 4.57, HBA 2, HBD 1, PSA 37.91, QED 0.55