lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2cccc(F)c2)cc1C(F)(F)F
InChIKey: HZTRJTGVZCBDNG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 397.37, ALogP 4.14, HBA 4, HBD 2, PSA 63.25, QED 0.74
Compound (SMILES): Cc1cc(Cl)ccc1Nc1cc(C(F)(F)F)c(C(=O)NCC2CCOCC2)cn1
InChIKey: OVVYXZVWNGQLQD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 427.85, ALogP 4.96, HBA 4, HBD 2, PSA 63.25, QED 0.71
Compound (SMILES): COc1ccc(Cl)cc1Nc1cc(C(F)(F)F)c(C(=O)NCC2CCOCC2)cn1
InChIKey: KMMNRCMXKWDRNS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 443.85, ALogP 4.66, HBA 5, HBD 2, PSA 72.48, QED 0.68
Compound (SMILES): COc1ccc(Cl)cc1Nc1cc(C(F)(F)F)c(C(=O)NCC2CCC2)cn1
InChIKey: MMKZUMQWHYJFRZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 413.83, ALogP 5.04, HBA 4, HBD 2, PSA 63.25, QED 0.7
Compound (SMILES): O=C(Cn1c(=O)n(-c2ccccn2)c2ccccc21)Nc1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21
InChIKey: NPVWCAICMFQSJF-LJAQVGFWSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonistic activity at human CGRP receptor expressed in HEK293 cells coexpressing RAMP1 assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 502.53, ALogP 3.21, HBA 7, HBD 2, PSA 110.91, QED 0.39
Compound (SMILES): O=C(Cn1c(=O)n(-c2ccncn2)c2ccccc21)Nc1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21
InChIKey: RIWBPOKEPFFMJB-NDEPHWFRSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonistic activity at human CGRP receptor expressed in HEK293 cells coexpressing RAMP1 assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 503.52, ALogP 2.6, HBA 8, HBD 2, PSA 123.8, QED 0.39
Compound (SMILES): O=C(Cn1c(=O)n(C2CCOC2)c2ccccc21)Nc1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21
InChIKey: ZBZITUCFAIMGPC-GPIXMLASSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonistic activity at human CGRP receptor expressed in HEK293 cells coexpressing RAMP1 assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 495.54, ALogP 2.79, HBA 7, HBD 2, PSA 107.25, QED 0.45
Compound (SMILES): CN1CC(C)(NC(=O)Nc2cccc(-c3nnnn3C)c2)C(CN2CCC[C@@H](Cc3ccc(F)cc3)C2)OC1=O
InChIKey: OTSUKARJPJAFRM-UEHGGBRMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 550.64, ALogP 3.3, HBA 8, HBD 2, PSA 117.51, QED 0.46
Compound (SMILES): CN1CC(C)(NC(=O)Nc2cccc(-c3nnnn3C)c2)C(CN2CCC[C@@H](Cc3ccc(F)cc3)C2)OC1=O.Cl
InChIKey: YCFVYJUGRZBNKN-UNRBIGBYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 550.64, ALogP 3.3, HBA 8, HBD 2, PSA 117.51, QED 0.46
Compound (SMILES): Cc1csc(NC(=O)NC2(C)CN(C)C(=O)OC2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)n1
InChIKey: PUMZOGIVDCNTEI-ZGIGLSJSSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to CCR3 receptor
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 489.62, ALogP 3.88, HBA 6, HBD 2, PSA 86.8, QED 0.64
Compound (SMILES): O=C(N/N=C/c1cc(C(=O)O)c(Nc2ccc(I)cc2F)c(F)c1F)c1ccc(CO)o1
InChIKey: KRHBKGFRNLMKSL-JRXWSOMVSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to ABL
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 559.24, ALogP 4, HBA 6, HBD 4, PSA 124.16, QED 0.2
Compound (SMILES): O=C(CS(=O)(=O)c1ccc(Cl)cc1)N/N=C/c1cc(C(=O)O)c(Nc2ccc(I)cc2F)c(F)c1F
InChIKey: LIPBUDUJYLHQGE-HIUVJMHLSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to ABL
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 651.79, ALogP 4.73, HBA 6, HBD 3, PSA 124.93, QED 0.18
Compound (SMILES): CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ccccc1
InChIKey: WKDXLOVRIVCWST-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent labelled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 493.46, ALogP 2.78, HBA 6, HBD 3, PSA 113.48, QED 0.42
Compound (SMILES): CCc1c(-c2nnc(C3(c4ccc(Cl)cc4Cl)CC3)s2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1
InChIKey: YKWOLRRWZYZDMP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 665.27, ALogP 10.08, HBA 5, HBD 0, PSA 43.6, QED 0.18
Compound (SMILES): CCc1c(-c2nnc(C3(c4ccc(Cl)cc4)CC3)s2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1
InChIKey: GCAAZXYOKKGNAS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 630.83, ALogP 9.42, HBA 5, HBD 0, PSA 43.6, QED 0.19
Compound (SMILES): CCc1c(-c2nnc(C3(c4ccc(Cl)cc4)CCC3)s2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1
InChIKey: UABDAIKUCCIYTH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 644.85, ALogP 9.81, HBA 5, HBD 0, PSA 43.6, QED 0.18
Compound (SMILES): O=C(COc1cccc2[nH]cc(S(=O)(=O)c3ccc4ccccc4c3)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: GFTULHHETYRRKX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 595.51, ALogP 5.41, HBA 7, HBD 2, PSA 122.4, QED 0.26
Compound (SMILES): O=C(COc1cccc2[nH]cc(S(=O)(=O)c3ccc4ccccc4c3)c12)NS(=O)(=O)c1ccc(Cl)s1
InChIKey: KTMXVNZAYAQHMH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 561.06, ALogP 4.75, HBA 7, HBD 2, PSA 122.4, QED 0.3
Compound (SMILES): O=C(COc1cccc2[nH]cc(S(=O)(=O)c3ccc4ccccc4c3)c12)NS(=O)(=O)c1ccccc1
InChIKey: QFZHLTHSJIBWOV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 520.59, ALogP 4.04, HBA 6, HBD 2, PSA 122.4, QED 0.33
Compound (SMILES): Cc1cc(N2CC[C@@H]3CN[C@@H]3C2)cnc1Cl
InChIKey: NYHCAFZZTFTEHK-MWLCHTKSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.037 nM (pChEMBL 10.430000305175781)
Descriptors: MW 237.73, ALogP 1.84, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): N#Cc1cncc(N2CC[C@H]3CN[C@H]3C2)c1
InChIKey: DHAPEAFRILEWCS-JQWIXIFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 214.27, ALogP 0.75, HBA 4, HBD 1, PSA 51.95, QED 0.75
Compound (SMILES): COc1ccc(N2CC[C@@H]3CN[C@@H]3C2)cn1
InChIKey: AKHVAZATPKHABW-MWLCHTKSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 219.29, ALogP 0.89, HBA 4, HBD 1, PSA 37.39, QED 0.8
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3cccnc3C(=O)N3CCC(Cc4ccc(F)cc4)CC3)cc2)C[C@H](C)N1
InChIKey: RLWXMWFCYVZNBY-ZRZAMGCNSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 500.66, ALogP 5.16, HBA 4, HBD 1, PSA 48.47, QED 0.51
Compound (SMILES): O=C(NCC1CCCC1)c1cnc(Nc2ccc(Cl)cc2Cl)cc1C(F)(F)F
InChIKey: OROCWHONKKAXSM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 432.27, ALogP 6.07, HBA 3, HBD 2, PSA 54.02, QED 0.6
Compound (SMILES): O=C(NCC1CCCCC1)c1cnc(Nc2cccc(Cl)c2)cc1C(F)(F)F
InChIKey: WRGZEUBDIMMNBV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 411.86, ALogP 5.81, HBA 3, HBD 2, PSA 54.02, QED 0.65
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1cnc(Nc2cccc(Br)c2)cc1C(F)(F)F
InChIKey: XOGVVEYHWCVGSM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 468.25, ALogP 5.68, HBA 3, HBD 2, PSA 54.02, QED 0.47
Compound (SMILES): NC(=O)c1ccc(CNC(=O)c2cnc(Nc3cccc(Cl)c3)cc2C(F)(F)F)cc1
InChIKey: LFYKFWKQCKTBNB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 448.83, ALogP 4.53, HBA 4, HBD 3, PSA 97.11, QED 0.52
Compound (SMILES): CC(C)c1cc(Nc2cccc(Cl)c2)ncc1C(=O)NCC1CCOCC1
InChIKey: UEYZJTDXAXRBSV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 387.91, ALogP 4.76, HBA 4, HBD 2, PSA 63.25, QED 0.75
Compound (SMILES): O=C(Cn1c(=O)n(C2CCSCC2)c2ccccc21)Nc1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21
InChIKey: IISUECSUWJMYQX-LJAQVGFWSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonistic activity at human CGRP receptor expressed in HEK293 cells coexpressing RAMP1 assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 525.63, ALogP 3.89, HBA 7, HBD 2, PSA 98.02, QED 0.42
Compound (SMILES): O=C(CN1C(=O)C2(CCOCC2)c2ccccc21)Nc1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21
InChIKey: HGRHCVKYWPUJJT-LJAQVGFWSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonistic activity at human CGRP receptor expressed in HEK293 cells coexpressing RAMP1 assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 494.55, ALogP 3.1, HBA 5, HBD 2, PSA 100.63, QED 0.58
Compound (SMILES): Cc1cc(C)c2c(c1)n(CC(=O)Nc1ccc3c(c1)C[C@]1(C3)C(=O)Nc3ncccc31)c(=O)n2CC(=O)N(C)C
InChIKey: PBWHSDOEPJZMGV-PMERELPUSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonistic activity at human CGRP receptor expressed in HEK293 cells coexpressing RAMP1 assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 538.61, ALogP 2.53, HBA 7, HBD 2, PSA 118.33, QED 0.4
Compound (SMILES): CC(=O)c1sc(NC(=O)NC2(C)CN(C)C(=O)OC2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: ZAGLIRVCRPDDPG-SFGGNAAOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 531.65, ALogP 4.08, HBA 7, HBD 2, PSA 103.87, QED 0.52
Compound (SMILES): CCCC(=N)NCCC[C@H](N)C(=O)O
InChIKey: KRILJVOCVSUPMA-ZETCQYMHSA-N
Target: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94760
Assay: Inhibition of human DDAH1 by plate-reader assay
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 201.27, ALogP 0.55, HBA 3, HBD 4, PSA 99.2, QED 0.27
Compound (SMILES): O=C(COc1cccc2[nH]cc(S(=O)(=O)c3ccc(Cl)cc3Cl)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: OFPPBUAABJHCMT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 614.34, ALogP 5.56, HBA 7, HBD 2, PSA 122.4, QED 0.28
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c[nH]c3cccc(OCC(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)c23)c(C)c1
InChIKey: JWGRIHCRFPDRTK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 573.5, ALogP 4.87, HBA 7, HBD 2, PSA 122.4, QED 0.33
Compound (SMILES): O=[N+]([O-])c1ccc(N2CC[C@@H]3CN[C@@H]3C2)cn1
InChIKey: OBAMBLJKDDEQNH-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 234.26, ALogP 0.79, HBA 5, HBD 1, PSA 71.3, QED 0.6
Compound (SMILES): COc1cc(N2CC[C@@H]3CN[C@@H]3C2)cnc1Br
InChIKey: FJKQHBMPUUMOOC-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.069 nM (pChEMBL 10.15999984741211)
Descriptors: MW 298.18, ALogP 1.65, HBA 4, HBD 1, PSA 37.39, QED 0.84
Compound (SMILES): COc1ccc(Cl)cc1C(=O)Nc1ccncc1
InChIKey: XNSYDSWTCWLVTM-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 12302.69 nM (pChEMBL 4.909999847412109)
Descriptors: MW 262.7, ALogP 3, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3NC(=O)[C@@H]2Cc2ccccc2)cc1
InChIKey: CKLZDMBNAUWUEQ-NRFANRHFSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant histone deacetylase 6
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 387.44, ALogP 3.38, HBA 4, HBD 3, PSA 81.67, QED 0.46
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3NC(=O)[C@H]2Cc2ccccc2)cc1
InChIKey: CKLZDMBNAUWUEQ-OAQYLSRUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant histone deacetylase 6
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 387.44, ALogP 3.38, HBA 4, HBD 3, PSA 81.67, QED 0.46
Compound (SMILES): O=C1CN(Cc2ccc(C(=O)NO)cc2)c2ccccc2N1
InChIKey: NMPXWJSMMNHRED-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant histone deacetylase 6
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 297.31, ALogP 1.76, HBA 4, HBD 3, PSA 81.67, QED 0.6
Compound (SMILES): CCOc1cc2ncc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCN(C)CC1
InChIKey: BBUGAAUSTUTTDJ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 437.52, ALogP 3.68, HBA 6, HBD 2, PSA 83.72, QED 0.61
Compound (SMILES): CN(C)CCCSc1ncc(C(O)c2ccc(Cl)cc2)n1C
InChIKey: RLMPFTWBCJRGCF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 339.89, ALogP 3.2, HBA 5, HBD 1, PSA 41.29, QED 0.62
Compound (SMILES): CCCN1CCN(c2cccc(OC)c2)CC1
InChIKey: XSWNCWHBCPRVSC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human D2S receptor high affinity site expressed in HEK293 cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 234.34, ALogP 2.23, HBA 3, HBD 0, PSA 15.71, QED 0.79
Compound (SMILES): CCCN1CCN(c2ccc(OC)cc2)CC1
InChIKey: BXDRXWBCUJCURL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human D2S receptor high affinity site expressed in HEK293 cells
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 234.34, ALogP 2.23, HBA 3, HBD 0, PSA 15.71, QED 0.79
Compound (SMILES): CCCN1CCN(c2cccc(O)c2)CC1
InChIKey: AWROKCIGUWAVRF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor at high affinity state expressed in HEK293 cells
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 220.32, ALogP 1.92, HBA 3, HBD 1, PSA 26.71, QED 0.84
Compound (SMILES): O=C(O)c1ccccc1Nc1ccc(CCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: ZCQOSCDABPVAFB-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 386.28, ALogP 6.22, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3ccc(F)c(F)c3)=C1N(Cc1ccc(F)c(F)c1)C(=O)C2
InChIKey: HQYWCTNHMZXESG-WEVVVXLNSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to human EP2 receptor by radioligand binding assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 522.52, ALogP 4.48, HBA 4, HBD 1, PSA 83.55, QED 0.45
Compound (SMILES): CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3cc(F)c(F)cc3F)=C1N(Cc1cccc(Cl)c1Cl)C(=O)C2
InChIKey: HBOYIHIXTSNOBN-BQYQJAHWSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor by radioligand binding assay
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 573.42, ALogP 5.65, HBA 4, HBD 1, PSA 83.55, QED 0.36
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)C2CC2)cc1
InChIKey: YJBKBVOKBCOKHA-ILWGZMRPSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K expressed in baculovirus by fluorescence assay
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 505.64, ALogP 2.52, HBA 6, HBD 3, PSA 130.67, QED 0.45
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)C2CCCCC2)cc1
InChIKey: KDURMCIRQZVMSZ-ZKMPZPQNSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K expressed in baculovirus by fluorescence assay
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 547.72, ALogP 3.69, HBA 6, HBD 3, PSA 130.67, QED 0.41
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)N(C)C)cc1
InChIKey: JUBANRFPTYBEFO-SESVDKBCSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K expressed in baculovirus by fluorescence assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 508.64, ALogP 1.84, HBA 6, HBD 3, PSA 133.91, QED 0.44
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIKey: SKTUOKAQLMXSFD-ZKMPZPQNSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K expressed in baculovirus by fluorescence assay
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 541.67, ALogP 3.42, HBA 6, HBD 3, PSA 130.67, QED 0.42
Compound (SMILES): CC1(N2CCC(n3c(-c4cccc(OCCO)c4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: LQDNZHDYOIKMCY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHOK1 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 461.65, ALogP 6.21, HBA 5, HBD 1, PSA 50.52, QED 0.47
Compound (SMILES): CC1(N2CCC(n3c(-c4cccc(CN)c4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: VUWAQJRSLBBCLH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHOK1 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 430.64, ALogP 6.3, HBA 4, HBD 1, PSA 47.08, QED 0.53
Compound (SMILES): CC1CN(c2nc3ccccc3n2C2CCN(C3(C)CCCCCCC3)CC2)CC(C)N1
InChIKey: IHDRRZZOAOZYJS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHOK1 cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 437.68, ALogP 5.36, HBA 5, HBD 1, PSA 36.33, QED 0.7
Compound (SMILES): CC1(N2CCC(n3cnc4ccccc43)CC2)CCCCCCC1
InChIKey: AGBAPGBKYWFEAF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHOK1 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 325.5, ALogP 5.18, HBA 3, HBD 0, PSA 21.06, QED 0.76
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1C(=O)N/N=C/c1ccccc1)OCO2
InChIKey: NDSYTMKGLSDBIA-RQZCQDPDSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human whole blood assessed as TXB2 production by enzyme immunoassay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 361.38, ALogP 1.55, HBA 6, HBD 2, PSA 106.09, QED 0.62
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O
InChIKey: IPIIAWQBJWTGKF-WVNMJAPOSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of fluorescent SM5F peptide from His-tagged human cIAP1 BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 440.59, ALogP 2.21, HBA 4, HBD 3, PSA 90.54, QED 0.65
Compound (SMILES): Cl.Nc1cccc(C[C@H]2CNC[C@H]2NCCNCc2ccccc2)n1
InChIKey: WIFLUVUZNCWCFH-KUGOCAJQSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 1450000 nM (pChEMBL 2.8399999141693115)
Descriptors: MW 325.46, ALogP 1.17, HBA 5, HBD 4, PSA 75, QED 0.55
Compound (SMILES): Cl.Nc1cccc(C[C@H]2CNC[C@H]2NC[C@H](N)Cc2ccccc2)n1
InChIKey: GMRNYYVTWMYQDY-JTCBYWPXSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 1450000 nM (pChEMBL 2.8399999141693115)
Descriptors: MW 325.46, ALogP 0.95, HBA 5, HBD 4, PSA 88.99, QED 0.61
Compound (SMILES): Cl.Nc1cccc(C[C@H]2CNC[C@H]2NC[C@@H](N)Cc2ccccc2)n1
InChIKey: GMRNYYVTWMYQDY-IIKXTNQWSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 1450000 nM (pChEMBL 2.8399999141693115)
Descriptors: MW 325.46, ALogP 0.95, HBA 5, HBD 4, PSA 88.99, QED 0.61
Compound (SMILES): CN(C)CCN[C@@H]1CNC[C@@H]1Cc1cccc(N)n1.Cl
InChIKey: NGZRQONAXLLNDU-STEACBGWSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 140000 nM (pChEMBL 3.8499999046325684)
Descriptors: MW 263.39, ALogP -0.05, HBA 5, HBD 3, PSA 66.21, QED 0.67
Compound (SMILES): Cc1cc(C[C@H]2CNC[C@H]2NCCNCCc2cccc(F)c2)cc(N)n1.Cl
InChIKey: FKYCIGLDNNHNNP-VKLKMBQZSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 371.5, ALogP 1.66, HBA 5, HBD 4, PSA 75, QED 0.5
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2NC[C@H](C)NCc2ccc(Cl)cc2)c1.Cl
InChIKey: QSNGDMNJJBLKPJ-MAHXULQPSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 387.96, ALogP 2.52, HBA 5, HBD 4, PSA 75, QED 0.56
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2N(C)CCNCc2ccc(Cl)cc2)c1
InChIKey: PDIFIRUKOSADNL-FXAWDEMLSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 387.96, ALogP 2.48, HBA 5, HBD 3, PSA 66.21, QED 0.61
Compound (SMILES): CC(C)c1cnn2c(NCc3ccc(Cl)cc3)nc(N[C@@H](CO)C(C)C)nc12
InChIKey: BOPIEFLHGAQWGB-KRWDZBQOSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 expressed in Escherichia coli
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 402.93, ALogP 3.94, HBA 7, HBD 3, PSA 87.37, QED 0.53
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncc(C(C)C)n2n1
InChIKey: ITFLOJJAVYXCTM-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 expressed in Escherichia coli
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 354.46, ALogP 3.04, HBA 7, HBD 3, PSA 87.37, QED 0.58
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)Cc1ccccc1
InChIKey: HMIDDXLVYVRYHN-WJGLBBAVSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Compound was tested for its ability to inhibit the transformation of [C14]-DHEAS to DHEA by steroid sulfatase derived from human embryonal kidney cell
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 362.51, ALogP 5.22, HBA 2, HBD 2, PSA 40.46, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(C[C@]2(O)CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]32C)cc1
InChIKey: IOHXXLQQJOJOLB-WXJBELMVSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Compound was tested for its ability to inhibit human embryonal kidney cell derived steroid sulfatase activity in transforming [3H]E1S (estrone sulfate) to E1
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 418.62, ALogP 6.52, HBA 2, HBD 2, PSA 40.46, QED 0.58
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)cc(-c2ccccc2)n1Cc1ccc(Cl)cc1
InChIKey: OWCXGFDRRJWTIL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 407.95, ALogP 5.3, HBA 3, HBD 1, PSA 37.27, QED 0.62
Compound (SMILES): Cc1c(C(=O)NC2CC3CCC2C3)cc(-c2ccccc2)n1Cc1ccc(Cl)cc1
InChIKey: RAHLSSRKGVUWGG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 418.97, ALogP 6.08, HBA 2, HBD 1, PSA 34.03, QED 0.53
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: SZBHQQIIGORYND-ADLFWFRXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 543.09, ALogP 3.05, HBA 6, HBD 3, PSA 110.43, QED 0.46
Compound (SMILES): CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3cc(F)c(F)cc3F)=C1N(Cc1ccc(Cl)cc1Cl)C(=O)C2
InChIKey: AIVSMELJQNTESK-FNORWQNLSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to human EP1 receptor by radioligand binding assay
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 573.42, ALogP 5.65, HBA 4, HBD 1, PSA 83.55, QED 0.36
Compound (SMILES): CSc1ccc(C(=O)NC2CCC(NC(C)C)CC2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1
InChIKey: HTGCOGKGWKXISK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of CCR3 at 10 uM
Measurement: IC50 = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 565.66, ALogP 3.57, HBA 6, HBD 5, PSA 125.35, QED 0.23
Compound (SMILES): CN(C)C1CCC(NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(NCc2cccc(C(F)(F)F)c2)C1
InChIKey: CJGANXISTMOLNK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human monocytes assessed as inhibition of MCP1-induced calcium influx by FLIPR
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 544.54, ALogP 4.21, HBA 4, HBD 3, PSA 73.47, QED 0.44
Compound (SMILES): CC(=O)Nc1ccc(CNC2CC(N(C)C)CCC2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: GXMWJFIHTJCCIL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMCs assessed as inhibition of MCP1-induced chemotaxis
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 533.6, ALogP 3.15, HBA 5, HBD 4, PSA 102.57, QED 0.4
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: GMZOWRNWXUOCCS-AYRHNUGRSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K expressed in baculovirus by fluorescence assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 555.7, ALogP 3.56, HBA 6, HBD 3, PSA 130.67, QED 0.39
Compound (SMILES): CC(=O)Nc1nc(-c2ccc(F)c(C)n2)c(-c2ccc3nccnc3c2)[nH]1
InChIKey: TYPILNNEZPSNTI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: EC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 362.37, ALogP 3.49, HBA 5, HBD 2, PSA 96.45, QED 0.58
Compound (SMILES): N=C(NCCC[C@H](N)C(=O)N[C@@H](CCN)C(N)=O)N[N+](=O)[O-].O=C(O)C(F)(F)F
InChIKey: XICMLTJDRSDADI-LEUCUCNGSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 200000 nM (pChEMBL 3.700000047683716)
Descriptors: MW 318.34, ALogP -3.28, HBA 7, HBD 7, PSA 215.28, QED 0.07
Compound (SMILES): CS(=O)(=O)c1ccccc1C#Cc1ccc(=O)n(C(F)F)c1
InChIKey: BSBRFVFAOXGWNY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.32, ALogP 2.05, HBA 4, HBD 0, PSA 56.14, QED 0.79
Compound (SMILES): CS(=O)(=O)c1cccc(C#Cc2ccc(=O)n(C(F)F)c2)c1
InChIKey: GQVVZLVISZVVHX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 = 32400 nM (pChEMBL 4.489999771118164)
Descriptors: MW 323.32, ALogP 2.05, HBA 4, HBD 0, PSA 56.14, QED 0.79
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@H]3CCCc4ccccc43)N2C1=O
InChIKey: IPIIAWQBJWTGKF-CPNAEOBWSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of fluorescent SM5F peptide from His-tagged human cIAP1 BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 440.59, ALogP 2.21, HBA 4, HBD 3, PSA 90.54, QED 0.65
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: XBTLZUHJBOBKRG-HCUBDLJJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at human recombinant XIAP BIR3 protein assessed as restoration of caspase 9 activity after 60 mins
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 476.62, ALogP 2.92, HBA 4, HBD 3, PSA 90.54, QED 0.57
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2[C@@H](Cc3ccccc3)C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O
InChIKey: GSYDLODTKWENBK-UZYJKHRNSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of fluorescent SM5F peptide from His-tagged human cIAP1 BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 530.71, ALogP 3.68, HBA 4, HBD 3, PSA 90.54, QED 0.51
Compound (SMILES): COC[C@@H]1CCCN1c1cc(NC(C)=O)nc(-c2ccc(C)o2)n1
InChIKey: HGXZPEGELGIADN-ZDUSSCGKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 330.39, ALogP 2.62, HBA 6, HBD 1, PSA 80.49, QED 0.91
Compound (SMILES): COC[C@H]1CCCN1c1cc(NC(C)=O)nc(-c2nccs2)n1
InChIKey: YUBORDSDHOFYPC-LLVKDONJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 333.42, ALogP 2.17, HBA 7, HBD 1, PSA 80.24, QED 0.9
Compound (SMILES): COC[C@@H]1CCCN1c1cc(NC(C)=O)nc(-c2ccccn2)n1
InChIKey: BHXYDHWPQIADCG-ZDUSSCGKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 327.39, ALogP 2.11, HBA 6, HBD 1, PSA 80.24, QED 0.91
Compound (SMILES): COC[C@H]1CCCN1c1cc(NC(C)=O)nc(-c2ccccn2)n1
InChIKey: BHXYDHWPQIADCG-CYBMUJFWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 327.39, ALogP 2.11, HBA 6, HBD 1, PSA 80.24, QED 0.91
Compound (SMILES): COC[C@H]1CCCN1c1cc(NC(=O)OC)nc(-n2nc(C)cc2C)n1
InChIKey: NGBUOZZQRKAQRL-CYBMUJFWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 360.42, ALogP 2.07, HBA 8, HBD 1, PSA 94.4, QED 0.87
Compound (SMILES): COC[C@H]1CCCN1c1cc(N)nc(-n2nc(C)cc2C)n1
InChIKey: JYIMVDSGZBYVOH-GFCCVEGCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 2473 nM (pChEMBL 5.610000133514404)
Descriptors: MW 302.38, ALogP 1.48, HBA 7, HBD 1, PSA 82.09, QED 0.92
Compound (SMILES): Cl.Nc1cccc(C[C@H]2CNC[C@H]2N[C@@H]2CCNC2)n1
InChIKey: KLYDEEXSMDAOFN-JJZGMWGRSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 424000 nM (pChEMBL 3.369999885559082)
Descriptors: MW 261.37, ALogP -0.25, HBA 5, HBD 4, PSA 75, QED 0.6
Compound (SMILES): Cl.Nc1cccc(C[C@H]2CNC[C@H]2N[C@H]2CCNC2)n1
InChIKey: KLYDEEXSMDAOFN-MXDHMJAMSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 243000 nM (pChEMBL 3.609999895095825)
Descriptors: MW 261.37, ALogP -0.25, HBA 5, HBD 4, PSA 75, QED 0.6
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCN)c1.Cl
InChIKey: TWSALPPQAVFZNS-XOZOLZJESA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 283000 nM (pChEMBL 3.549999952316284)
Descriptors: MW 249.36, ALogP -0.35, HBA 5, HBD 4, PSA 88.99, QED 0.57
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2ccc(Cl)cc2)c1.Cl
InChIKey: RTKYWGNOXRTTDZ-ZKKBRJJYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 373.93, ALogP 2.14, HBA 5, HBD 4, PSA 75, QED 0.53
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2N(C)CCNCCc2cccc(F)c2)c1
InChIKey: JVMWZAGTWUFHRM-GHTZIAJQSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 92400 nM (pChEMBL 4.03000020980835)
Descriptors: MW 385.53, ALogP 2.01, HBA 5, HBD 3, PSA 66.21, QED 0.58
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2N(C)CCN(C)CCc2cccc(F)c2)c1
InChIKey: HHDFROYUSGXVSJ-SIKLNZKXSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 48900 nM (pChEMBL 4.309999942779541)
Descriptors: MW 399.56, ALogP 2.35, HBA 5, HBD 2, PSA 57.42, QED 0.68
Compound (SMILES): O/N=C/c1ccc(-c2ccc(O)c(F)c2)c(Cl)c1O
InChIKey: LRRMQNGSYOUANY-OMCISZLKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at full-length human estrogen receptor alpha expressed in human HEC1 cells assessed as transcriptional activation after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 281.67, ALogP 3.37, HBA 4, HBD 3, PSA 73.05, QED 0.45
Compound (SMILES): Cc1c(C(=O)NC2C3CC4CC(C3)CC2C4)cc(-c2ccccc2)n1Cc1ccc(Cl)cc1
InChIKey: HYUFLDOZQHZSJK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]WIN-55212-2 from CB1 receptor in rat cerebellar membrane by liquid scintillation counting
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 459.03, ALogP 6.72, HBA 2, HBD 1, PSA 34.03, QED 0.45
Compound (SMILES): Cc1c(C(=O)NC2C3CC4CC(C3)CC2C4)c(Br)c(-c2ccccc2)n1Cc1ccc(Cl)cc1
InChIKey: ARAMNTUIECTTLT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 537.93, ALogP 7.48, HBA 2, HBD 1, PSA 34.03, QED 0.36
Compound (SMILES): Cc1[nH]c(-c2ccccc2)c(N)c1C(=O)c1ccccc1
InChIKey: KYGFWQIOYBDYBN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 276.34, ALogP 3.8, HBA 2, HBD 2, PSA 58.88, QED 0.71
Compound (SMILES): Cc1c(C(=O)c2ccccc2)cc(-c2ccccc2)n1Cc1ccc(Cl)cc1
InChIKey: UUBMXYXJLNBFCN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 385.89, ALogP 6.4, HBA 2, HBD 0, PSA 22, QED 0.36
Compound (SMILES): Cc1c(C(=O)c2ccccc2)c(N)c(-c2ccccc2)n1Cc1ccc(Cl)cc1
InChIKey: KGXYGMKEFDUWNB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]WIN-55212-2 from CB1 receptor in rat cerebellar membrane by liquid scintillation counting
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 400.91, ALogP 5.98, HBA 3, HBD 1, PSA 48.02, QED 0.42
Compound (SMILES): CSc1ccc(C(=O)NC2CC(NC(=O)OCc3ccccc3)CCC2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: LAPGFBUSBADRJT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMCs assessed as inhibition of MCP1-induced chemotaxis
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 642.7, ALogP 4.92, HBA 6, HBD 4, PSA 125.63, QED 0.23
Compound (SMILES): CN(C)C1CCC(NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(NCc2ccc3[nH]ccc3c2)C1
InChIKey: RLHHXPKOCQVXFH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMCs assessed as inhibition of MCP1-induced chemotaxis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 515.58, ALogP 3.67, HBA 4, HBD 4, PSA 89.26, QED 0.37
Compound (SMILES): CN(C)C(=O)Cc1nn(-c2ccccc2)c(=O)c2c1c1ccc(Cl)cc1n2C
InChIKey: HJSQVJOROCIILI-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]SSR180575 from TSPO in rat cortex
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 394.86, ALogP 3.16, HBA 5, HBD 0, PSA 60.13, QED 0.54
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccc(OC)cc2)nn2c(C)cc(C)nc12
InChIKey: ILZWUAWCTNWSFZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from TSPO in human T98G cell membranes incubated for 90 mins by competition radioligand binding assay
Measurement: Ki = 6.68 nM (pChEMBL 8.180000305175781)
Descriptors: MW 366.47, ALogP 3.43, HBA 5, HBD 0, PSA 59.73, QED 0.67
Compound (SMILES): CC(=O)Nc1nc(-c2cccc(C)n2)c(-c2ccc3ncnn3c2)[nH]1
InChIKey: QSWBAZYLMAEIQJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: EC50 = 57800 nM (pChEMBL 4.239999771118164)
Descriptors: MW 333.36, ALogP 2.45, HBA 6, HBD 2, PSA 100.86, QED 0.6
Compound (SMILES): CC(=O)Nc1nc(-c2ccc(F)c(C)n2)c(-c2ccc3ncnn3c2)[nH]1
InChIKey: CLWJRULKTFGNLL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: EC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 351.35, ALogP 2.59, HBA 6, HBD 2, PSA 100.86, QED 0.59
Compound (SMILES): CCC(=O)Nc1nc(-c2ccc(F)c(C)n2)c(-c2ccc3nccnc3c2)[nH]1
InChIKey: DOKAGOPQYHILMX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: EC50 = 13530 nM (pChEMBL 4.869999885559082)
Descriptors: MW 376.4, ALogP 3.88, HBA 5, HBD 2, PSA 96.45, QED 0.56
Compound (SMILES): COCC(=O)Nc1nc(-c2ccc(F)c(C)n2)c(-c2ccc3nccnc3c2)[nH]1
InChIKey: KONHKQGHKVXMTF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 392.39, ALogP 3.11, HBA 6, HBD 2, PSA 105.68, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc(C#Cc2ccc(=O)n(C(F)F)c2)cc1
InChIKey: NJUWUIVNANIRAU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 323.32, ALogP 2.05, HBA 4, HBD 0, PSA 56.14, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(C#Cc2ccc(=O)n(C(F)F)c2)cc1
InChIKey: NGMLZRLOVANOEB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 324.31, ALogP 1.29, HBA 4, HBD 1, PSA 82.16, QED 0.85
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1C/C=C\C[C@H]2[C@@H](Cc3ccccc3)C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O
InChIKey: XRNWGSINTQPCAV-IXSUYCQFSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of fluorescent SM5F peptide from His-tagged human cIAP1 BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: Ki = 1.27 nM (pChEMBL 8.899999618530273)
Descriptors: MW 528.7, ALogP 3.45, HBA 4, HBD 3, PSA 90.54, QED 0.48
Compound (SMILES): O=C(CCCl)c1ccc(O)cc1
InChIKey: QRXBKSZGQHXBDO-UHFFFAOYSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50554
Assay: Activity of GABA transaminase in rat brain
Measurement: Ki = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 184.62, ALogP 2.2, HBA 2, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): COc1cc([C@@H]2[C@@H](C)[C@@H](C)[C@@H]2c2ccc(O)c(OC)c2)ccc1O
InChIKey: QDBUCXMBHJMGCN-JARDSOJUSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant Rv1284 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 328.41, ALogP 4.27, HBA 4, HBD 2, PSA 58.92, QED 0.88