lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: GEPDPACRTHVSTD-LJQANCHMSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 404.49, ALogP 2.49, HBA 5, HBD 2, PSA 95.94, QED 0.42
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: ATIJQZLSMDZBIR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor through displacement of [3H]prazosin in epididymal rat vas deferens.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 389.93, ALogP 3.17, HBA 4, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC3(CCN(Cc4ccccc4)CC3)CC2=O)CC1
InChIKey: CSAAHSGMWAZWDZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor through displacement of [3H]prazosin in epididymal rat vas deferens.
Measurement: Ki = 294.4 nM (pChEMBL 6.53000020980835)
Descriptors: MW 490.65, ALogP 3.25, HBA 6, HBD 0, PSA 56.33, QED 0.56
Compound (SMILES): O=C1CC2(CCCCC2)CC(=O)N1CCN1CCN(c2ccccc2Cl)CC1
InChIKey: NEUNGUZCDMOARR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor through displacement of [3H]prazosin in epididymal rat vas deferens.
Measurement: Ki = 421.6 nM (pChEMBL 6.380000114440918)
Descriptors: MW 403.95, ALogP 3.56, HBA 4, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): O=C(O)C(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(Sc2ccccc2)cc1
InChIKey: VOORVZQGMACJHE-OAQYLSRUSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 453.54, ALogP 3.61, HBA 5, HBD 1, PSA 91.75, QED 0.57
Compound (SMILES): CSc1nccc(-c2ccc(S(=O)(=O)N3Cc4ccccc4C[C@@H]3C(=O)C(=O)O)s2)n1
InChIKey: ULQUQVTVRZFECE-OAHLLOKOSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 475.57, ALogP 2.7, HBA 8, HBD 1, PSA 117.53, QED 0.33
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1CC2CCCCC2N1C(=O)[C@@H](CSc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(=O)C(F)(F)F
InChIKey: GOJDEHQCNCQXBP-YJCQRWTBSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration against Human Leukocyte Elastase from human sputum
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 949.55, ALogP 8.08, HBA 9, HBD 4, PSA 179.05, QED 0.12
Compound (SMILES): O=C(NO)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: GSLSWNSJTMLFSO-OAQYLSRUSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 442.92, ALogP 3.63, HBA 4, HBD 2, PSA 86.71, QED 0.48
Compound (SMILES): CCN(CC)CCCCNc1c2ccccc2nc2ccccc12
InChIKey: OALXTIRPFIITPC-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity towards alpha2-delta subunit of a voltage gated calcium channel using [3H]gabapentin in human brain membrane (A710 membrane)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 321.47, ALogP 4.92, HBA 3, HBD 1, PSA 28.16, QED 0.47
Compound (SMILES): COc1cc2c(cc1O)CCN(C)[C@H]1CCc3ccccc3[C@H]21
InChIKey: PFFDGIPVWUVXJJ-FXAWDEMLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of [3H]SCH-23390 binding to rat striatal homogenate dopamine receptor D1
Measurement: Ki = 1664 nM (pChEMBL 5.78000020980835)
Descriptors: MW 309.41, ALogP 3.34, HBA 3, HBD 1, PSA 32.7, QED 0.88
Compound (SMILES): Cc1cc2c(cc1O)[C@H]1c3ccccc3CC[C@@H]1N(C)CC2
InChIKey: QRMYWIZKOVBILG-AZUAARDMSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of [3H]SCH-23390 binding to rat striatal homogenate dopamine receptor D1
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 293.41, ALogP 3.64, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1cc(F)cc(F)c1
InChIKey: AXDACOWHUHNRMQ-NSOVKSMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 541.68, ALogP 4.95, HBA 3, HBD 2, PSA 78.51, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3cc(NC(=O)OC(C)(C)C)ccc3C[C@@H]2C(=O)NO)cc1
InChIKey: PBJWRLBRUGJQMR-LJQANCHMSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 477.54, ALogP 2.66, HBA 7, HBD 3, PSA 134.27, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3cc(N)ccc3C[C@@H]2C(=O)NO)cc1
InChIKey: ROVRDWIOAVCKAV-MRXNPFEDSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 377.42, ALogP 0.9, HBA 6, HBD 3, PSA 121.96, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)C(=O)O)cc1
InChIKey: GEFPLKDZRKGIKM-MRXNPFEDSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 375.4, ALogP 1.46, HBA 5, HBD 1, PSA 100.98, QED 0.79
Compound (SMILES): COC(=O)c1csc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NO)c1OC
InChIKey: QESMDPOTHYLJHG-CYBMUJFWSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 426.47, ALogP 1.16, HBA 8, HBD 2, PSA 122.24, QED 0.42
Compound (SMILES): CCC1(C)CC(=O)N(CCN2CCN(c3cc(Cl)ccc3Cl)CC2)C(=O)C1
InChIKey: OPNJYTBFAIGRFB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor through displacement of [3H]prazosin in epididymal rat vas deferens.
Measurement: Ki = 59.82 nM (pChEMBL 7.21999979019165)
Descriptors: MW 412.36, ALogP 3.68, HBA 4, HBD 0, PSA 43.86, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: ZWUHAYMICLJFRN-PSCZMIBCSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Radioligand displacement assay for the binding of [125I]Glu-Pro-Gln-pTyr-Glu-Glu-Ile-Pro-Ile-Tyr-Leu to SRC SH2 domain
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 837.72, ALogP -0.37, HBA 10, HBD 11, PSA 352.23, QED 0.06
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC3(CCN(C(C)=O)CC3)CC2=O)CC1
InChIKey: YKHNMLLSJVJESN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor through displacement of [3H]prazosin in epididymal rat vas deferens.
Measurement: Ki = 1518.7 nM (pChEMBL 5.820000171661377)
Descriptors: MW 442.56, ALogP 1.59, HBA 6, HBD 0, PSA 73.4, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC3(CCNCC3)CC2=O)CC1
InChIKey: DYAIXJSMQOGHAZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor through displacement of [3H]prazosin in epididymal rat vas deferens.
Measurement: Ki = 630.84 nM (pChEMBL 6.199999809265137)
Descriptors: MW 400.52, ALogP 1.34, HBA 6, HBD 1, PSA 65.12, QED 0.75
Compound (SMILES): CN(C)c1ccc(-c2ccc(S(=O)(=O)N3Cc4ccccc4C[C@@H]3C(=O)C(=O)O)cc2)cc1
InChIKey: FDELEKDMYZLVHP-HSZRJFAPSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 464.54, ALogP 3.19, HBA 5, HBD 1, PSA 94.99, QED 0.56
Compound (SMILES): CN1CCc2cc(O)c(O)cc2[C@H]2c3ccccc3CC[C@@H]21
InChIKey: AWVUOGSYHGHVNB-QFBILLFUSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro affinity of compound towards dopamine (D1) receptor was determined by measuring their ability to displace [3H]SCH-23,390 from rat striatal homogenates
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 295.38, ALogP 3.03, HBA 3, HBD 2, PSA 43.7, QED 0.73
Compound (SMILES): CC(SC(=O)c1cccs1)C(=O)NCC(=O)N1CSCC1C(=O)O
InChIKey: OFCXTUWNBCBZFB-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration against Human Leukocyte Elastase from human sputum
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 388.49, ALogP 1.11, HBA 7, HBD 2, PSA 103.78, QED 0.75
Compound (SMILES): Cc1[nH]c2nc(N)nc(O)c2c1Sc1ccncc1
InChIKey: UDVUNRHQICGCBT-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: The inhibitory concentration of compound was evaluated on Human Thymidylate synthase
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 273.32, ALogP 2.1, HBA 6, HBD 3, PSA 100.71, QED 0.66
Compound (SMILES): CC(C)(C)c1ncc(Cc2cn(CC(=O)N3CCN(c4ccc(Cl)cc4)CC3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIKey: AYBJVIXCXJGEFP-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against human lipoprotein associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 621.18, ALogP 5.36, HBA 8, HBD 0, PSA 84.22, QED 0.19
Compound (SMILES): O=C(Cn1cc(Cc2cnc(C3CC3)nc2)c(=O)nc1SCc1ccc(F)cc1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: XPMMYQCHISLPJU-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against human lipoprotein associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 605.14, ALogP 4.94, HBA 8, HBD 0, PSA 84.22, QED 0.2
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(Nc3nccc(-c4cccnc4)n3)c2)cc1
InChIKey: QGIRAHZKAGRURU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of v-Abl tyrosine kinase.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 381.44, ALogP 4.84, HBA 5, HBD 2, PSA 79.8, QED 0.52
Compound (SMILES): O=C(NO)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2ccccc2c1
InChIKey: RDHFQPOQGDBVBN-LJQANCHMSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 382.44, ALogP 2.46, HBA 4, HBD 2, PSA 86.71, QED 0.54
Compound (SMILES): COc1cccc(N2CCN(CCN3C(=O)CC4(CCCC4)CC3=O)CC2)c1
InChIKey: NJWNDAGSUKNZKV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor through displacement of [3H]prazosin in epididymal rat vas deferens.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 385.51, ALogP 2.53, HBA 5, HBD 0, PSA 53.09, QED 0.73
Compound (SMILES): O=C(NC(Cc1ccccc1)B(F)F)c1ccccc1
InChIKey: DBMNDVGIIAMSTI-UHFFFAOYSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Competitive inhibition of alpha-chymotrypsin
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 273.09
Compound (SMILES): CC(C)c1ccc2nc3ccc(C(=O)NCCCCc4cccnc4)cn3c(=O)c2c1
InChIKey: LKFAYNBLUNPUHN-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of human platelet thromboxane synthase (TXA2) was determined in human platelets
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 414.51, ALogP 4.12, HBA 5, HBD 1, PSA 76.36, QED 0.36
Compound (SMILES): O=C1CC2(CCCCC2)CC(=O)N1CCN1CCN(c2cc(Cl)ccc2Cl)CC1
InChIKey: XLTTZOVFXUSDEW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor through displacement of [3H]prazosin in epididymal rat vas deferens.
Measurement: Ki = 330.51 nM (pChEMBL 6.480000019073486)
Descriptors: MW 438.4, ALogP 4.21, HBA 4, HBD 0, PSA 43.86, QED 0.66
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1CC2CCCCC2N1C(=O)[C@@H](CCCCNC(=O)CCCSc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(=O)C(F)(F)F
InChIKey: LXEFGBLKAXYBPJ-RCGOLPSRSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration against Human Leukocyte Elastase from human sputum
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 1076.74
Compound (SMILES): COc1cc2c(cc1O)[C@H]1c3ccccc3CC[C@@H]1N(C)CC2
InChIKey: JJXGGSUCGLJFTO-FXAWDEMLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of [3H]SCH-23390 binding to rat striatal homogenate dopamine receptor D1
Measurement: Ki = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 309.41, ALogP 3.34, HBA 3, HBD 1, PSA 32.7, QED 0.88
Compound (SMILES): CN1CCc2ccc(O)cc2[C@H]2c3ccccc3CC[C@@H]21
InChIKey: ZLMLFAVUUTUWRO-RBUKOAKNSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of [3H]SCH-23390 binding to rat striatal homogenate dopamine receptor D1
Measurement: Ki = 72.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 279.38, ALogP 3.33, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: ZQTRXPRIWRFHRY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of v-Abl tyrosine kinase.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 263.3, ALogP 2.86, HBA 5, HBD 2, PSA 76.72, QED 0.71
Compound (SMILES): Nc1cccc(Nc2nccc(-c3ccncc3)n2)c1
InChIKey: MDYKWTJHVLZUAH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of v-Abl tyrosine kinase.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 263.3, ALogP 2.86, HBA 5, HBD 2, PSA 76.72, QED 0.71
Compound (SMILES): CC(O)(c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1)c1nccs1
InChIKey: LHVDVLPJHGKHPT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: In vitro inhibitory activity against Phosphodiesterase 4A (PDE4)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 535.52, ALogP 5, HBA 7, HBD 1, PSA 91.41, QED 0.17
Compound (SMILES): CC(O)(c1ccccc1)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1
InChIKey: ZYHYJLXHCQUEQV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: In vitro inhibitory activity was determined against human Phosphodiesterase 4 isoform using a construct representing the common region of spliced variants expressed as a GST-fusion protein in Sf 9 cells
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 528.5, ALogP 5.55, HBA 5, HBD 1, PSA 78.52, QED 0.17
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(O)Cn1ccnc1
InChIKey: VXAFUEXPWHBEQW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against Epidermal growth factor receptor (EGFR-TK) from A431 vulval squamous carcinoma cells using TKI assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 443.87, ALogP 3.81, HBA 8, HBD 2, PSA 94.32, QED 0.43
Compound (SMILES): CC(C)c1ccc2nc3ccc(C(=O)NCCCCCCCc4cccnc4)cn3c(=O)c2c1
InChIKey: ZLUDCDWWQGXASZ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of human platelet thromboxane synthase (TXA2) was determined in human platelets
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 456.59, ALogP 5.29, HBA 5, HBD 1, PSA 76.36, QED 0.26
Compound (SMILES): COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)N[C@@H]2CC[C@@H](N3CCC(c4ccccc4C#N)CC3)C2)C(=O)N1
InChIKey: JWAHBXONODWUEH-SGQNLQFHSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human Alpha-1A adrenergic receptor stably expressed in CHO cells
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 607.66, ALogP 4.49, HBA 7, HBD 2, PSA 124, QED 0.44
Compound (SMILES): O=C(Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: HTUUSHJGXJLMNQ-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against human lipoprotein associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 548.62, ALogP 3.54, HBA 8, HBD 0, PSA 84.22, QED 0.25
Compound (SMILES): O=C(NCCCCc1cccnc1)c1ccc2nc3ccc(Br)cc3c(=O)n2c1
InChIKey: LQUYEBKTHLMNKY-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Ability to inhibit platelet activating factor (PAF) binding to platelets by 50% was determined by using [3H]PAF as radioligand
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 451.32, ALogP 3.76, HBA 5, HBD 1, PSA 76.36, QED 0.36
Compound (SMILES): [O-][n+]1ccc(CC(c2ccc(C(O)(c3ccccc3)c3ccccc3)nc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
InChIKey: WXQOCYZXRSOMGS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: In vitro inhibitory activity against Phosphodiesterase 4A (PDE4)
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 590.57, ALogP 6.58, HBA 5, HBD 1, PSA 78.52, QED 0.11
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: XAAKCGAPUOGSOP-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to the adrenergic receptor alpha-1D of rat aorta
Measurement: Ki = 35.87 nM (pChEMBL 7.449999809265137)
Descriptors: MW 389.93, ALogP 3.17, HBA 4, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): CC(C)C(NC(=O)c1ccc(S(=O)(=O)NC(=O)Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1)C(=O)N1C2CCC(CC2)[C@@H]1C(=O)NC(C(=O)C(F)(F)F)C(C)C
InChIKey: ZUPHITMINFZLLP-IUGFDARYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration against Human Leukocyte Elastase from human sputum
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 835, ALogP 5.83, HBA 8, HBD 4, PSA 179.05, QED 0.21
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: JMYVXFQHQUNKFF-FIPFOOKPSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of [Ca2+]
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 673.4, ALogP 5.91, HBA 5, HBD 3, PSA 132.88, QED 0.26
Compound (SMILES): CN(C(=O)c1ccc(Cl)c(Cl)c1)[C@@H]1c2ccccc2CC[C@H]1N1CCCC1
InChIKey: DSSWVGRPTVOTMX-NHCUHLMSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity against opioid receptor kappa using [3H]U-69,593 as a radioligand
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 403.35, ALogP 5.22, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): CN(C)[C@@H]1Cc2ccccc2C[C@H]1N(C)C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: NYTWGNMAJGEHGJ-RTBURBONSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity against opioid receptor kappa using [3H]U-69,593 as a radioligand
Measurement: IC50 = 55.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 377.32, ALogP 4.16, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1Cc2cc3ccccc3cc2C[C@H]1N1CCCC1
InChIKey: QZPVBDWKSMUGSH-CLJLJLNGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity against opioid receptor kappa using [3H]U-69,593 as a radioligand
Measurement: IC50 = 144.9 nM (pChEMBL 6.840000152587891)
Descriptors: MW 467.44, ALogP 5.78, HBA 2, HBD 0, PSA 23.55, QED 0.49
Compound (SMILES): COc1cccc(C(=O)NC2(C(=O)c3cc(C)cc(C)c3)CC2)c1C
InChIKey: HHHDZXRFUQVLOF-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Choristoneura fumiferana
UniProt: O77240
Assay: Dose affording 50% of maximum transactivation for ecdysone receptor from Choristoneura fumiferana (CfEcR) and a luciferase reporter gene in CHO cells
Measurement: EC50 = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 337.42, ALogP 3.77, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): COc1cccc(C(=O)NC2(C(=O)c3cc(C)cc(C)c3)CCCCC2)c1C
InChIKey: SUAHMLFOJLHFHS-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Choristoneura fumiferana
UniProt: O77240
Assay: Dose affording 50% of maximum transactivation for ecdysone receptor from Choristoneura fumiferana (CfEcR) and a luciferase reporter gene in CHO cells
Measurement: EC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 379.5, ALogP 4.94, HBA 3, HBD 1, PSA 55.4, QED 0.75
Compound (SMILES): COc1ccccc1C(=O)C1(NC(=O)c2cccc(OC)c2C)CCCC1
InChIKey: BQOVDQXWEMLGMG-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Choristoneura fumiferana
UniProt: O77240
Assay: Dose affording 50% of maximum transactivation for ecdysone receptor from Choristoneura fumiferana (CfEcR) and a luciferase reporter gene in CHO cells
Measurement: EC50 = 6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 367.45, ALogP 3.94, HBA 4, HBD 1, PSA 64.63, QED 0.79
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CC)CCO)c1
InChIKey: IKKJDHXZQIGHMB-GHVJWSGMSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 363.85, ALogP 2.84, HBA 7, HBD 3, PSA 126.01, QED 0.51
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(C)CCO)c1
InChIKey: PVTGVRKRAQMZOS-QURGRASLSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 349.83, ALogP 2.45, HBA 7, HBD 3, PSA 126.01, QED 0.54
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N2CCOCC2)c1.CS(=O)(=O)O
InChIKey: VWAOFSNUPOZKPN-PGCQSHBKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 361.84, ALogP 2.85, HBA 7, HBD 2, PSA 115.01, QED 0.81
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc(Cl)c2)C(=O)O)cc1)c1c(Cl)cncc1Cl
InChIKey: RMGCKDRVLUITMO-VXKWHMMOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of [Ca2+]
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 625.92, ALogP 4.26, HBA 6, HBD 3, PSA 145.77, QED 0.32
Compound (SMILES): C[n+]1cc(Cl)c(C(=O)Nc2ccc(C[C@H](NC(=O)[C@]3(C)CCCN3S(=O)(=O)c3cc(Cl)cc(Cl)c3)C(=O)O)cc2)c(Cl)c1
InChIKey: NFLKOACGNNGCMZ-FIPFOOKPSA-O
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of [Ca2+]
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 689.43, ALogP 4.73, HBA 5, HBD 3, PSA 136.76, QED 0.28
Compound (SMILES): Brc1ccc(C2CC3CCC2N3)cn1
InChIKey: GHTXQOXSFHBVIU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity towards rat alpha2-beta2 neuronal nAChR expressed in Xenopus oocytes using [3H]epibatidine as radioligand
Measurement: Ki = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 253.14, ALogP 2.45, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): CN(C(=O)c1ccc(Cl)c(Cl)c1)[C@@H]1Cc2cc3ccccc3cc2C[C@H]1N1CCCC1
InChIKey: QCOUBEHUFLAGAM-JWQCQUIFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity against opioid receptor kappa using [3H]U-69,593 as a radioligand
Measurement: IC50 = 84.9 nM (pChEMBL 7.070000171661377)
Descriptors: MW 453.41, ALogP 5.85, HBA 2, HBD 0, PSA 23.55, QED 0.5
Compound (SMILES): Oc1nc2ccccc2n1CCCN1CCC(Cc2ccccc2)CC1
InChIKey: NUKOLZHZJDOBHR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1M7
Assay: In vitro inhibition of NMDA responses at NR1A/2B receptor expressed in Xenopus oocytes
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 349.48, ALogP 4.09, HBA 4, HBD 1, PSA 41.29, QED 0.73
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)ccnc3Cl)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: MFMLIJVXQARVAA-IDISGSTGSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of [Ca2+]
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 674.39, ALogP 5.3, HBA 6, HBD 3, PSA 145.77, QED 0.26
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3cnccc3Cl)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: IWJUFTWRMKICLP-HOFKKMOUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of [Ca2+]
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 639.95, ALogP 4.65, HBA 6, HBD 3, PSA 145.77, QED 0.31
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3cccnc3)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: QDGGQCVCHRACBF-HOFKKMOUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of [Ca2+]
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 605.5, ALogP 4, HBA 6, HBD 3, PSA 145.77, QED 0.33
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(N/N=N\C)c1
InChIKey: BFJDBUGRSFNCKQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 305.77, ALogP 2.93, HBA 6, HBD 3, PSA 114.57, QED 0.59
Compound (SMILES): CCCN(CCO)/N=N/c1cc(-c2c(N)nc(N)nc2CC)ccc1Cl
InChIKey: AEVLLPRBICIXHW-WCWDXBQESA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 377.88, ALogP 3.23, HBA 7, HBD 3, PSA 126.01, QED 0.48
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N2CCN(C)CC2)c1
InChIKey: MDHPNNRZTCNVCP-WCWDXBQESA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 374.88, ALogP 2.77, HBA 7, HBD 2, PSA 109.02, QED 0.8
Compound (SMILES): O=C1CNC(=O)N1CCCCCN1CCC(Cc2ccccc2)CC1
InChIKey: JJYUIMGTPKMSTB-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1M7
Assay: In vitro inhibition of NMDA responses at NR1A/2B receptor expressed in Xenopus oocytes
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 343.47, ALogP 2.66, HBA 3, HBD 1, PSA 52.65, QED 0.58
Compound (SMILES): Oc1ccc(C2CC3CCC2N3)cn1
InChIKey: DFBQWJREWVWEKO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity towards rat alpha2-beta2 neuronal nAChR expressed in Xenopus oocytes using [3H]epibatidine as radioligand
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 190.25, ALogP 1.4, HBA 3, HBD 2, PSA 45.15, QED 0.7
Compound (SMILES): Ic1ccc(C2CC3CCC2N3)cn1
InChIKey: HFZMLKBIAFLYRM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Non-specific binding in presence of 300 uM nicotine at nicotinic acetylcholine receptor alpha4-beta2 in rat cerebral cortex membranes
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 300.14, ALogP 2.29, HBA 2, HBD 1, PSA 24.92, QED 0.64
Compound (SMILES): CC(C)(C(=O)c1cccnc1)c1cccnc1
InChIKey: FJLBFSROUSIWMA-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Bos taurus
UniProt: P15150
Assay: Inhibition of bovine adrenal gland 11beta-hydroxylase assessed as inhibition of [14C]-deoxycorticosterone hydroxylation
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 226.28, ALogP 2.64, HBA 3, HBD 0, PSA 42.85, QED 0.76
Compound (SMILES): Oc1nc2ccccc2n1CCCCN1CCC(Cc2ccccc2)CC1
InChIKey: ABCOHFBPWOQNCA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1M7
Assay: In vitro inhibition of NMDA responses at NR1A/2B receptor expressed in Xenopus oocytes
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 363.51, ALogP 4.48, HBA 4, HBD 1, PSA 41.29, QED 0.63
Compound (SMILES): Oc1nc2ccccc2n1CCCCCN1CCC(Cc2ccccc2)CC1
InChIKey: CPOIZLBLPIADBN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1M7
Assay: In vitro inhibition of NMDA responses at NR1A/2B receptor expressed in Xenopus oocytes
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 377.53, ALogP 4.87, HBA 4, HBD 1, PSA 41.29, QED 0.57
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN(C)C)CCCC3)C(=O)N2
InChIKey: VTMJLOMESRVYBL-HKWRFOASSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibitory activity against Yes tyrosine kinase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 441.6, ALogP 3.67, HBA 4, HBD 2, PSA 82.27, QED 0.64
Compound (SMILES): Fc1ccc(C2CC3CCC2N3)cn1
InChIKey: DCJIJGZSYBOUGL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: inhibition of [3H]nicotine binding to alpha4-beta2 nACh receptor from rat membranes from ref 18
Measurement: Ki = 0.037 nM (pChEMBL 10.430000305175781)
Descriptors: MW 192.24, ALogP 1.83, HBA 2, HBD 1, PSA 24.92, QED 0.69
Compound (SMILES): c1cncc(C2CC3CCC2N3)c1
InChIKey: GYACOUGJSVTBRX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Effective concentration against alpha3-beta4 nicotinic acetylcholine receptor (nAChR) expressed in Xenopus oocytes
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 174.25, ALogP 1.69, HBA 2, HBD 1, PSA 24.92, QED 0.7
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)ccc12
InChIKey: PVFGJHYLIHMCQD-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase from HEK293 cell extracts by Flash-Plate assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(CC(=O)O)n2C1
InChIKey: UAWXGRJVZSAUSZ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta treated human A549 cell microsomal membrane assessed as blockade of PGH2 to PGE2 conversion after 1 min
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 379.89, ALogP 5.68, HBA 2, HBD 1, PSA 42.23, QED 0.63
Compound (SMILES): O=c1cc(Cc2ccccc2)oc2cc(O)ccc12
InChIKey: BQFDTKDYOCJBGZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: The compound was tested for Inhibitory effect against Aldose reductase 1 in bovine kidneys
Measurement: IC50 = 39170 nM (pChEMBL 4.409999847412109)
Descriptors: MW 252.27, ALogP 3.09, HBA 3, HBD 1, PSA 50.44, QED 0.76
Compound (SMILES): O=C1CNC(=O)N1CCCN1CCC(Cc2ccccc2)CC1
InChIKey: LWKRPIQDBOYLDR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1M7
Assay: In vitro inhibition of NMDA responses at NR1A/2B receptor expressed in Xenopus oocytes
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 315.42, ALogP 1.88, HBA 3, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N2CCC(O)CC2)c1
InChIKey: SWOBASFZLRUIMX-WCWDXBQESA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 375.86, ALogP 2.98, HBA 7, HBD 3, PSA 126.01, QED 0.7
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCC(N)=O)CCCC3)C(=O)N2
InChIKey: VJHWNDGPWFUUKL-WJDWOHSUSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibitory activity against Yes tyrosine kinase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 428.51, ALogP 1.71, HBA 4, HBD 4, PSA 134.15, QED 0.52
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N2CCCCC2)c1
InChIKey: NTQYZFUEVRFWOM-WCWDXBQESA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 = 66800 nM (pChEMBL 4.170000076293945)
Descriptors: MW 359.87, ALogP 4.01, HBA 6, HBD 2, PSA 105.78, QED 0.8
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N2CCCC2)c1
InChIKey: BYTIHTOMZAIRFT-GHVJWSGMSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 345.84, ALogP 3.62, HBA 6, HBD 2, PSA 105.78, QED 0.82
Compound (SMILES): Fc1ncc(C2CC3CCC2N3)cc1-c1ccccc1
InChIKey: VJEHPMOIYSUGSJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta4 using 0.5 nM [3H]epibatidine
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 268.33, ALogP 3.5, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN(C)C)CCCC3)C(=O)N2
InChIKey: KNRLVDRDQDJIMP-RGEXLXHISA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibitory activity against Yes tyrosine kinase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 442.59, ALogP 2.79, HBA 4, HBD 3, PSA 94.3, QED 0.57
Compound (SMILES): COc1ccc(Cc2cc(=O)c3ccc(O)cc3o2)cc1
InChIKey: SKFOCRVUNCGDHR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: The compound was tested for Inhibitory effect against Aldose reductase 1 in bovine kidneys
Measurement: IC50 = 16630 nM (pChEMBL 4.78000020980835)
Descriptors: MW 282.3, ALogP 3.1, HBA 4, HBD 1, PSA 59.67, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: WJEFCEUSQYDJIF-ZIAYIUNKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DTLET binding torat brain membrane Opioid receptor delta 1
Measurement: Ki = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 700.79, ALogP -1.55, HBA 10, HBD 10, PSA 269.51, QED 0.08
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(C)CC2OCCO2)c1
InChIKey: WCBSAAZNVVQGKT-WCWDXBQESA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 391.86, ALogP 2.83, HBA 8, HBD 2, PSA 124.24, QED 0.57
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC)CCOC)c1
InChIKey: TUZQPZFIWIKKQP-OCOZRVBESA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 = 26100 nM (pChEMBL 4.579999923706055)
Descriptors: MW 407.91, ALogP 3.12, HBA 8, HBD 2, PSA 124.24, QED 0.46
Compound (SMILES): COc1ccc(-c2cc(-c3cc(C)cs3)c(=O)n(C)c2-c2ccncc2)cc1
InChIKey: POHVBRMPZRVHQW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 388.49, ALogP 5.16, HBA 5, HBD 0, PSA 44.12, QED 0.48
Compound (SMILES): COc1ccnc(Cl)c1C(=O)Nc1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: KANJDBFQNBEJPS-KMRXNPHXSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of [Ca2+]
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 669.97, ALogP 4.66, HBA 7, HBD 3, PSA 155, QED 0.26
Compound (SMILES): COc1cc(CN2CCCC2)cc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: GBQPAVGINXEHKX-GVYVVWIYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of [Ca2+]
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 704.67, ALogP 5.63, HBA 7, HBD 2, PSA 125.48, QED 0.25
Compound (SMILES): N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCO
InChIKey: NYRHYBFMOOPIRI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 340.43, ALogP 2.88, HBA 4, HBD 4, PSA 118.2, QED 0.3
Compound (SMILES): Nc1cc(C2CC3CCC2N3)cnc1Cl
InChIKey: QUOARABQCFZLNV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [125I]-iodo-MLA binding to Nicotinic acetylcholine receptor alpha-7 from rat brain membranes
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 223.71, ALogP 1.93, HBA 3, HBD 2, PSA 50.94, QED 0.72
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CN1CCOCC1)CCCC3)C(=O)N2
InChIKey: GHWPJPRJEAOHFY-AQTBWJFISA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibitory activity against Yes tyrosine kinase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 456.57, ALogP 2.13, HBA 5, HBD 3, PSA 103.53, QED 0.6
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(NC(=O)C3=C(Cl)CC(=O)N=C3Cl)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: WIGSTHDXCOUXAO-DCFHFQCYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of [Ca2+]
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 690.39, ALogP 4.35, HBA 6, HBD 3, PSA 162.31, QED 0.35
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1)c1c(Cl)cncc1Cl
InChIKey: AIALEJRVPVZVLO-VXKWHMMOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of [Ca2+]
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 591.47, ALogP 3.61, HBA 6, HBD 3, PSA 145.77, QED 0.34
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCN(CC(=O)O)CC1)CCCC3)C(=O)N2
InChIKey: BPMIILWVKNVIKR-JWGURIENSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibitory activity against Yes tyrosine kinase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 541.67, ALogP 1.93, HBA 6, HBD 4, PSA 134.84, QED 0.36
Compound (SMILES): Cc1csc(-c2cc(-c3ccncc3)c(-c3ccncc3)n(C)c2=O)n1
InChIKey: QAMANTJYKWSLNP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]Ro-151788 from human GABA-A receptor alpha-2-beta-3-gamma-2 subunits expressed in L(tk-) cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 360.44, ALogP 3.94, HBA 6, HBD 0, PSA 60.67, QED 0.56
Compound (SMILES): Nc1ncnc2c1ncn2C1OC(COP(=O)(O)O)CC1OP(=O)(O)O
InChIKey: BSJXUNIJZGLCLW-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Antagonist activity at P2Y1 receptor measured as capacity to inhibit 50% of phospholipase C stimulation elicited by 10 nM 2-MeSATP
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 411.2, ALogP -0.72, HBA 10, HBD 5, PSA 212.37, QED 0.37
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCO)CCO)c1
InChIKey: KAJGUEOBWUQLJS-GHVJWSGMSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 379.85, ALogP 1.81, HBA 8, HBD 4, PSA 146.24, QED 0.4
Compound (SMILES): OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1
InChIKey: OGAKLTJNUQRZJU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 12513.2 nM (pChEMBL 4.900000095367432)
Descriptors: MW 309.45, ALogP 4.19, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Clc1ncc(C2CC3CCC2N3)cc1Br
InChIKey: SWSZAZYKMMORJZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [125I]-iodo-MLA binding to Nicotinic acetylcholine receptor alpha-7 from rat brain membranes
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 287.59, ALogP 3.11, HBA 2, HBD 1, PSA 24.92, QED 0.8
Compound (SMILES): O=S(=O)(OC(F)(F)F)c1ccc(C2CC3CCC2N3)cn1
InChIKey: GBKRMFYJUBHTAK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity towards rat alpha2-beta2 neuronal nAChR expressed in Xenopus oocytes using [3H]epibatidine as radioligand
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 322.31, ALogP 1.91, HBA 5, HBD 1, PSA 68.29, QED 0.86
Compound (SMILES): COc1ccc(-c2cc(-c3nccs3)c(=O)n(C)c2-c2ccncc2)cc1
InChIKey: MRBNIDFDWVVALT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human GABA-A receptor alpha-5-beta-3-gamma-2 subunits expressed in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 375.45, ALogP 4.25, HBA 6, HBD 0, PSA 57.01, QED 0.54
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccccc2)c1
InChIKey: QKBISNUGIKKCIM-QVIHXGFCSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacteria
UniProt: P0ABQ4
Assay: In vitro inhibition of Pneumocystis carinii (Pc) dihydrofolate reductase.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 467.96, ALogP 4.59, HBA 8, HBD 2, PSA 132.08, QED 0.27
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N2CCc3ccccc3C2)c1
InChIKey: ZKAMPIRQBBKSNJ-BYYHNAKLSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 407.91, ALogP 4.58, HBA 6, HBD 2, PSA 105.78, QED 0.62
Compound (SMILES): [N-]=[N+]=Nc1cc(C2CC3CCC2N3)cnc1Cl
InChIKey: IXNFUEZUMBBRKA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4-beta2 from rat membranes
Measurement: Ki = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 249.71, ALogP 3.28, HBA 3, HBD 1, PSA 73.68, QED 0.38
Compound (SMILES): Clc1ncc(C2CC3CCC2N3)cc1-c1ccccc1
InChIKey: CCCKJPGFLXNAOM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta2 using 0.5 nM [3H]epibatidine
Measurement: Ki = 0.039 nM (pChEMBL 10.40999984741211)
Descriptors: MW 284.79, ALogP 4.01, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): Clc1ccc([C@@H]2C[C@H]3CC[C@@H]2N3)cn1
InChIKey: NLPRAJRHRHZCQQ-UTLUCORTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: In vitro binding affinity by inhibiting [3H]dopamine release in rat brain tissue at Nicotinic acetylcholine receptor alpha4-beta2
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 208.69, ALogP 2.34, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): Fc1cc(C2CC3CCC2N3)cnc1Cl
InChIKey: PKAQUVZVSSGSES-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [125I]- iodo-MLA binding at the Nicotinic acetylcholine receptor alpha-7 (nAChR) in male rat cerebral cortex
Measurement: Ki = 3.43 nM (pChEMBL 8.460000038146973)
Descriptors: MW 226.68, ALogP 2.48, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): Clc1cc(C2CC3CCC2N3)cnc1Cl
InChIKey: LYYHSRQOEYGVSA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [125I]-iodo-MLA binding to Nicotinic acetylcholine receptor alpha-7 from rat brain membranes
Measurement: Ki = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 243.14, ALogP 3, HBA 2, HBD 1, PSA 24.92, QED 0.77
Compound (SMILES): COc1ccc(-c2cc(C#N)c(=O)n(C)c2-c2ccc(N(C)C)cc2)cc1
InChIKey: XBMDFRQPTGJXHL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human GABA-A receptor alpha-5-beta-3-gamma-2 subunits expressed in L(tk-) cells (<50% inhibition at 2 uM)
Measurement: Ki > 667 nM (pChEMBL 6.176000118255615)
Descriptors: MW 359.43, ALogP 3.67, HBA 5, HBD 0, PSA 58.26, QED 0.71