lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1cncc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
InChIKey: JSDUPXJQSFFBCV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 401.52, ALogP 2.89, HBA 6, HBD 1, PSA 65.87, QED 0.52
Compound (SMILES): c1ccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)nc1
InChIKey: NNYVCALLPMTHLV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 401.52, ALogP 2.89, HBA 6, HBD 1, PSA 65.87, QED 0.52
Compound (SMILES): CNC(=O)C(=O)Nc1cc(Br)c(Oc2ccc(O)c(C(C)C)c2)c(Br)c1
InChIKey: UYKNJUWLEGEXBB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: In vitro inhibition of the bound [125I]L-T3 rat liver nuclear L-triiodothyronine receptor
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 486.16, ALogP 4.52, HBA 4, HBD 3, PSA 87.66, QED 0.56
Compound (SMILES): Cc1cc(NC(=O)C(N)=O)cc(C)c1Oc1ccc(O)c(C(C)C)c1
InChIKey: MVNJJZIXKOJFTN-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: In vitro inhibition of the bound [125I]L-T3 rat liver nuclear L-triiodothyronine receptor
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 342.4, ALogP 3.35, HBA 4, HBD 3, PSA 101.65, QED 0.74
Compound (SMILES): Cc1ccc(Cl)c(Nc2ccccc2/C=C2\SC(NC#N)=NC2=O)c1Cl
InChIKey: NUMUKUFRCAUNBX-ZSOIEALJSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Compound was evaluated for its inhibitory activity against 5-LO (5-lipoxygenase) in intact RBL-1 cell line assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 403.29, ALogP 5.09, HBA 5, HBD 2, PSA 77.28, QED 0.42
Compound (SMILES): O=C(O)C(=O)Nc1cc(Cl)c(Oc2ccc(O)c(C(O)c3ccc(Cl)cc3)c2)c(Cl)c1
InChIKey: YKTQRPRPHNKHPF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: In vitro inhibition of the bound [125I]L-T3 rat liver nuclear L-triiodothyronine receptor
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 482.7, ALogP 5.25, HBA 5, HBD 4, PSA 116.09, QED 0.37
Compound (SMILES): O=C(O)C(=O)Nc1cc(Cl)c(Oc2ccc(O)c(C(=O)c3ccc(Cl)cc3)c2)c(Cl)c1
InChIKey: SJNIVBQUNDUOLQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: In vitro inhibition of the bound [125I]L-T3 rat liver nuclear L-triiodothyronine receptor
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 480.69, ALogP 5.4, HBA 5, HBD 3, PSA 112.93, QED 0.33
Compound (SMILES): Cc1nc(COc2ccc(C(O/N=C/C(=O)O)C3CCCCC3)cc2)cs1
InChIKey: HREYLLCLQUYOBL-SRZZPIQSSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 388.49, ALogP 4.74, HBA 6, HBD 1, PSA 81.01, QED 0.52
Compound (SMILES): CCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cncc3C)CC2)CC1
InChIKey: KBSCLJAQJYVUQQ-GKPLWNPISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]RANTES binding to CCR5 receptor.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 541.53, ALogP 5.61, HBA 5, HBD 0, PSA 58.03, QED 0.35
Compound (SMILES): c1coc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
InChIKey: KRHXBCQXRBWCCP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 390.49, ALogP 3.09, HBA 6, HBD 1, PSA 66.12, QED 0.53
Compound (SMILES): c1cc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)ccn1
InChIKey: ORDMORGMTCMPRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 401.52, ALogP 2.89, HBA 6, HBD 1, PSA 65.87, QED 0.52
Compound (SMILES): CC(C)c1cc(Oc2c(F)cc(NC(=O)C(=O)O)cc2F)ccc1O
InChIKey: QKAHZSVLYXTBKP-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: In vitro inhibition of the bound [125I]L-T3 rat liver nuclear L-triiodothyronine receptor
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 351.31, ALogP 3.61, HBA 4, HBD 3, PSA 95.86, QED 0.73
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(C[C@H](N)C(=O)O)cc2Br)ccc1O
InChIKey: QHTXRRJVXYEVLD-HNNXBMFYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: In vitro inhibition of the bound [125I]L-T3 rat liver nuclear L-triiodothyronine receptor
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 473.16, ALogP 4.79, HBA 4, HBD 3, PSA 92.78, QED 0.56
Compound (SMILES): CNCC(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: QWIGHXLBCAYGOR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 443.6, ALogP 3.26, HBA 6, HBD 2, PSA 65.01, QED 0.42
Compound (SMILES): N[C@@H](Cc1cc(Br)c(Oc2ccc(O)c(Cc3ccc(O)nn3)c2)c(Br)c1)C(=O)O
InChIKey: BPCRJQJRJFLQHV-INIZCTEOSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: In vitro inhibition of the bound [125I]L-T3 rat liver nuclear L-triiodothyronine receptor
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 539.18, ALogP 3.75, HBA 7, HBD 4, PSA 138.79, QED 0.36
Compound (SMILES): O=C(O)/C=N/OC(c1ccc(OCc2nc(-c3ccccc3)cs2)cc1)C1CCCCC1
InChIKey: CUUQJJYHVDRYST-CVKSISIWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 450.56, ALogP 6.1, HBA 6, HBD 1, PSA 81.01, QED 0.31
Compound (SMILES): O=C(O)/C=N/OC(c1ccc(OCc2csc(-c3ccc(Cl)cc3)n2)cc1)C1CCCCC1
InChIKey: JKMUDUIJMZQRDW-MZJWZYIUSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 485.01, ALogP 6.75, HBA 6, HBD 1, PSA 81.01, QED 0.27
Compound (SMILES): C/C(=N\OC(c1ccc(OCc2cscn2)cc1)C1CCCCC1)C(=O)O
InChIKey: JKVKUDNTQHWEJY-HYARGMPZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 388.49, ALogP 4.82, HBA 6, HBD 1, PSA 81.01, QED 0.52
Compound (SMILES): CCCN(CCCCF)c1nc(C)nc2c1c(C)c(C)n2-c1c(C)cc(C)cc1C
InChIKey: IRWQUUQULAEHOB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Compound was tested in vitro for its ability to displace [125 I]Tyr-sauvagine from corticotropin-releasing hormone type 1 receptor in rat cerebellum
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 410.58, ALogP 6.24, HBA 4, HBD 0, PSA 33.95, QED 0.41
Compound (SMILES): CCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(Br)c[n+]([O-])cc3Br)CC2)CC1
InChIKey: GBZPWPDNOXXZSC-BGABXYSRSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]RANTES binding to CCR5 receptor.
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 687.27, ALogP 5.76, HBA 5, HBD 0, PSA 72.08, QED 0.17
Compound (SMILES): NC(=O)C1CC(N)CN1C(=O)C(N)CCC/N=C(\N)N[N+](=O)[O-]
InChIKey: QLHNGUCBVCLFHA-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.35, ALogP -3.4, HBA 7, HBD 5, PSA 208.99, QED 0.1
Compound (SMILES): O=C(O)CN(CCCc1ccccc1)S(=O)(=O)c1ccc(N/N=C(/S)NCCc2c[nH]c3ccccc23)c([N+](=O)[O-])c1
InChIKey: DRBUUHDGTWTDTL-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: In vitro binding affinity against Cholecystokinin type B receptor in mouse cerebral cortical membranes using [125I]Tyr(SO3H)27]-CCK-8 binding assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 610.72, ALogP 4.23, HBA 7, HBD 5, PSA 170.03, QED 0.05
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc1ccc2ccccc2c1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIKey: NKBHMEYBQDSTCC-DHWXLLNHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 < 0.25 nM (pChEMBL 9.60200023651123)
Descriptors: MW 691.85, ALogP 4.77, HBA 7, HBD 5, PSA 163.51, QED 0.11
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc1ccc2ccccc2c1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
InChIKey: ATDDZELGJNOYOG-OWHBQTKESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 670.83, ALogP 4.72, HBA 7, HBD 5, PSA 159.85, QED 0.12
Compound (SMILES): CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CSc1ccccc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C
InChIKey: FQPARCNDEVBDON-RJGXRXQPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 528.68, ALogP 1.78, HBA 6, HBD 5, PSA 150.62, QED 0.27
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2C[n+]1ccc(CO)cc1)OCCO3
InChIKey: QIEUCEQCSGDUDQ-LJAQVGFWSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Average concentration of compound to cause 50% inhibition of topoisomerase-1
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 528.54, ALogP 1.68, HBA 9, HBD 2, PSA 123.99, QED 0.27
Compound (SMILES): CCCCC1SC(c2cccc(Oc3ccc(Cl)cc3)c2)N(CCCCc2ccc(C(=O)OC)cc2)C1=O
InChIKey: RTGQDSDACHRQRG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of Prostaglandin G/H synthase 1
Measurement: IC50 = 34400 nM (pChEMBL 4.460000038146973)
Descriptors: MW 552.14, ALogP 8.07, HBA 5, HBD 0, PSA 55.84, QED 0.17
Compound (SMILES): c1ccc(CCCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: VLEMMBPSWBHHED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 428.58, ALogP 3.93, HBA 5, HBD 1, PSA 52.98, QED 0.44
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2C[n+]1cccc(CO)c1)OCCO3
InChIKey: YQTQKYSIMKEOPG-LJAQVGFWSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Average concentration of compound to cause 50% inhibition of topoisomerase-1
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 528.54, ALogP 1.68, HBA 9, HBD 2, PSA 123.99, QED 0.27
Compound (SMILES): O=C(O)CCNS(=O)(=O)c1ccc(N/N=C(/S)NCCc2c[nH]c3ccccc23)c([N+](=O)[O-])c1
InChIKey: OCBGKMNENDKELT-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: In vitro binding affinity against Cholecystokinin type B receptor in mouse cerebral cortical membranes using [125I]Tyr(SO3H)27]-CCK-8 binding assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 506.57, ALogP 2.27, HBA 7, HBD 6, PSA 178.82, QED 0.08
Compound (SMILES): Cc1cc(C)c(-n2c(C)c(C)c3c(N(CCCF)CC4CC4)nc(C)nc32)c(C)c1
InChIKey: KRARFCMWPHAIKI-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Compound was tested in vitro for its ability to displace [125 I]Tyr-sauvagine from corticotropin-releasing hormone type 1 receptor in rat cerebellum
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 408.57, ALogP 5.85, HBA 4, HBD 0, PSA 33.95, QED 0.49
Compound (SMILES): CCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(Br)cncc3Br)CC2)CC1
InChIKey: RHCLUWBDZMYHPR-QFMPWRQOSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]RANTES binding to CCR5 receptor.
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 671.27, ALogP 6.52, HBA 5, HBD 0, PSA 58.03, QED 0.26
Compound (SMILES): CC(CC(=O)NO)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: XLCLXNXTEYBZGH-MLWJPKLSSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against rat serum angiotensin I converting enzyme using hippuryl-glycyl-glycine as substrate
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 244.25, ALogP -0.41, HBA 4, HBD 3, PSA 106.94, QED 0.46
Compound (SMILES): c1ccc(C(OCCN2CCN(Cc3ccc4ccccc4c3)CC2)c2ccccc2)cc1
InChIKey: WTXOULSDKRPSGE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the dopamine transporter using [125I]RTI-55 in rat caudate membranes.
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 436.6, ALogP 5.76, HBA 3, HBD 0, PSA 15.71, QED 0.35
Compound (SMILES): FC(F)(F)c1cccc(Nc2ncccc2-c2nnc(S)o2)c1
InChIKey: XLDVKDDECYUBSO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase was determined
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 338.31, ALogP 4.18, HBA 6, HBD 2, PSA 63.84, QED 0.7
Compound (SMILES): O=C(O)c1cccc(N(Cc2ccccc2)S(=O)(=O)c2ccc(N/N=C(/S)NCCc3c[nH]c4ccccc34)c([N+](=O)[O-])c2)c1
InChIKey: HOYZXVLYHJAWOL-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: In vitro binding affinity against Cholecystokinin type B receptor in mouse cerebral cortical membranes using [125I]Tyr(SO3H)27]-CCK-8 binding assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 644.74, ALogP 5.61, HBA 7, HBD 5, PSA 170.03, QED 0.04
Compound (SMILES): O=C(O)CCCN(Cc1ccccc1)S(=O)(=O)c1ccc(N/N=C(/S)NCCc2c[nH]c3ccccc23)c([N+](=O)[O-])c1
InChIKey: PEEMBEAQTJHLBJ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: In vitro binding affinity against Cholecystokinin type B receptor in mouse cerebral cortical membranes using [125I]Tyr(SO3H)27]-CCK-8 binding assay
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 610.72, ALogP 4.58, HBA 7, HBD 5, PSA 170.03, QED 0.05
Compound (SMILES): O=C(O)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(N/N=C(/S)NCCc2c[nH]c3ccccc23)c([N+](=O)[O-])c1
InChIKey: RJDOLVVDEBVTNY-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: In vitro binding affinity against Cholecystokinin type B receptor in mouse cerebral cortical membranes using [125I]Tyr(SO3H)27]-CCK-8 binding assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 596.69, ALogP 4.19, HBA 7, HBD 5, PSA 170.03, QED 0.05
Compound (SMILES): Fc1ccc(C(OCCN2CCN(CCCc3nc4ccccc4[nH]3)CC2)c2ccc(F)cc2)cc1
InChIKey: RGFIOTJNFCFPOX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the dopamine transporter using [125I]RTI-55 in rat caudate membranes.
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 490.6, ALogP 5.2, HBA 4, HBD 1, PSA 44.39, QED 0.33
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)nc(CC)c2c1CCCNC2=O
InChIKey: ONAJUBPQCFFCLC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H]-CGS- 21680R-PIA binding to Adenosine A1 receptor in rat brain membranes.
Measurement: Ki = 5790 nM (pChEMBL 5.239999771118164)
Descriptors: MW 338.41, ALogP 3.16, HBA 4, HBD 1, PSA 68.29, QED 0.87
Compound (SMILES): N[C@H]1C[C@@H](C(=O)O)C[C@@H]1F
InChIKey: MMLGUKKNNZUWAE-YUPRTTJUSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P80147
Assay: Compound was evaluated for the competitive inhibition of of Gamma-amino-N-butyrate transaminase
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 147.15, ALogP 0.15, HBA 2, HBD 2, PSA 63.32, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: QJFYCKBDJOKPDZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 457.58, ALogP 3.46, HBA 6, HBD 2, PSA 82.08, QED 0.42
Compound (SMILES): CC(C)c1cc(Oc2c(I)cc(NCC(=O)O)cc2I)ccc1O
InChIKey: OFXBWZXSWQJAQF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: Ability to inhibit the bound [125I]L-T3 rat liver Nuclear L-triiodothyronine receptor is determined in vitro.
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 553.13, ALogP 5.01, HBA 4, HBD 3, PSA 78.79, QED 0.44
Compound (SMILES): Nc1nc(O)c2cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: BHDZQFSNQPIPGI-HNNXBMFYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: In vitro inhibitory concentration against beef liver dihydrofolate reductase
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 439.43, ALogP 1.15, HBA 8, HBD 5, PSA 188.62, QED 0.32
Compound (SMILES): c1ccc(C(OCCN2CCN(CCCc3nc4ccccc4[nH]3)CC2)c2ccccc2)cc1
InChIKey: JZFUGVVDFKRRDX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the dopamine transporter using [125I]RTI-55 in rat caudate membranes.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 454.62, ALogP 4.92, HBA 4, HBD 1, PSA 44.39, QED 0.37
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CC)c2c1CCSC2=O
InChIKey: NJPFUDJNLIHKEL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H]-CGS- 21680R-PIA binding to Adenosine A1 receptor in rat brain membranes.
Measurement: Ki = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 355.46, ALogP 4.31, HBA 5, HBD 0, PSA 56.26, QED 0.75
Compound (SMILES): CCCCCCCCCCCCCCC(C)OC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: OSTAMXYKNBJWMB-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol fed rabbits (IAI).
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 487.77, ALogP 9.28, HBA 3, HBD 1, PSA 55.4, QED 0.12
Compound (SMILES): CCOC(=O)C(=O)Nc1cc(C)c(Oc2ccc(OC)c(C(O)c3ccc(F)cc3)c2)c(C)c1
InChIKey: XJRSOPNLGPSYCH-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: Ability to inhibit the bound [125I]L-T3 rat liver Nuclear L-triiodothyronine receptor is determined in vitro.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 467.49, ALogP 4.83, HBA 6, HBD 2, PSA 94.09, QED 0.38
Compound (SMILES): c1ccc(C(OCCN2CCN(Cc3ccc4ncccc4c3)CC2)c2ccccc2)cc1
InChIKey: WKFITCNCHMQXOA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the dopamine transporter using [125I]RTI-55 in rat caudate membranes.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 437.59, ALogP 5.16, HBA 4, HBD 0, PSA 28.6, QED 0.38
Compound (SMILES): Fc1ccc(C(OCCN2CCN(Cc3cnc4ccccc4c3)CC2)c2ccc(F)cc2)cc1
InChIKey: XBTOAXDXEWFSSU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the dopamine transporter using [125I]RTI-55 in rat caudate membranes.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 473.57, ALogP 5.44, HBA 4, HBD 0, PSA 28.6, QED 0.34
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)CCC(N)=O
InChIKey: HLEKTQLPAJKCNF-LEWJYISDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 > 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 471.62, ALogP 2.66, HBA 5, HBD 4, PSA 121.52, QED 0.38
Compound (SMILES): CCCCCCCCCCCCCCCCCCOC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: MNCZDKNOHXJZAD-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol fed rabbits (IAI).
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 515.82, ALogP 10.07, HBA 3, HBD 1, PSA 55.4, QED 0.09
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2Cn1cc[n+](C)c1)OCCO3
InChIKey: SWZKZORCMGMXPW-MHZLTWQESA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Average concentration of compound to cause 50% inhibition of topoisomerase-1
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 501.52, ALogP 1.53, HBA 9, HBD 1, PSA 108.69, QED 0.3
Compound (SMILES): C/C(=N\OC(CC(C)(C)c1ccccc1)c1ccc(OCc2ccc3ccccc3n2)cc1)C(=O)O
InChIKey: CQKSTWWICHXNAF-RUMWWMSVSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 482.58, ALogP 6.7, HBA 5, HBD 1, PSA 81.01, QED 0.2
Compound (SMILES): CNc1[nH]nc2ccc(CN3C(=O)N(Cc4ccc5n[nH]c(NC)c5c4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)cc12
InChIKey: LBKKHTKXYVYCDI-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: The compound was evaluated for inhibition of HIV protease
Measurement: Ki = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 644.78, ALogP 4.9, HBA 7, HBD 6, PSA 145.43, QED 0.12
Compound (SMILES): CC(C)Nc1[nH]nc2ccc(CN3C(=O)N(Cc4ccc5n[nH]c(NC(C)C)c5c4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)cc12
InChIKey: DQWBRZRJSHIBMA-RNATXAOGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: The compound was evaluated for inhibition of HIV protease
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 700.89, ALogP 6.46, HBA 7, HBD 6, PSA 145.43, QED 0.09
Compound (SMILES): CCCNc1[nH]nc2ccc(CN3C(=O)N(Cc4ccc5n[nH]c(NCCC)c5c4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)cc12
InChIKey: IPITVBZBTYXTRI-RNATXAOGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: The compound was evaluated for inhibition of HIV protease
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 700.89, ALogP 6.47, HBA 7, HBD 6, PSA 145.43, QED 0.08
Compound (SMILES): CCCOC(=O)c1c(-c2ccc(F)cc2)nc(CC)c(C(=O)SCC)c1CCC
InChIKey: ISXBTDUVZNLXGP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H]-CGS- 21680R-PIA binding to Adenosine A1 receptor in rat brain membranes.
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 417.55, ALogP 5.86, HBA 5, HBD 0, PSA 56.26, QED 0.48
Compound (SMILES): CCCCCCCCCCCCOC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: VEKMLUFVTQMWMH-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol fed rabbits (IAI).
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 431.66, ALogP 7.73, HBA 3, HBD 1, PSA 55.4, QED 0.17
Compound (SMILES): CCCCCCCCCCC(C)OC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: WEYXGSKVXIPDEY-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol fed rabbits (IAI).
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 431.66, ALogP 7.72, HBA 3, HBD 1, PSA 55.4, QED 0.18
Compound (SMILES): CCCCCCCCC(C)OC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: CDFOAUATSIBRJO-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol fed rabbits (IAI).
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 403.61, ALogP 6.94, HBA 3, HBD 1, PSA 55.4, QED 0.22
Compound (SMILES): CCCCCC(C)OC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: SAZVVYBGNVECIB-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol fed rabbits (IAI).
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 361.53, ALogP 5.77, HBA 3, HBD 1, PSA 55.4, QED 0.33
Compound (SMILES): Cc1cc(NCC(=O)O)cc(C)c1Oc1ccc(O)c(C(C)C)c1
InChIKey: HGVUYPTYICEYMV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: Ability to inhibit the bound [125I]L-T3 rat liver Nuclear L-triiodothyronine receptor is determined in vitro.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 329.4, ALogP 4.42, HBA 4, HBD 3, PSA 78.79, QED 0.73
Compound (SMILES): COc1ccc(/C=C2/C(C)=C(CC(=O)O)c3cc(F)ccc32)cc1
InChIKey: UTZBDGKJQRNTTJ-MFOYZWKCSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]-9-cis-RA from human GST-tagged N-terminal truncated RXRalpha after 1 hr by liquid scintillation counting
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 324.35, ALogP 4.64, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CC)c2c1CCOC2=O
InChIKey: RVJJGKLBYQARLA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H]-CGS- 21680R-PIA binding to Adenosine A1 receptor in rat brain membranes.
Measurement: Ki = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 339.39, ALogP 3.59, HBA 5, HBD 0, PSA 65.49, QED 0.78
Compound (SMILES): CCCCCCCCCCCCCCCCOC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: SSXWGFNAOISPQY-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol fed rabbits (IAI).
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 487.77, ALogP 9.29, HBA 3, HBD 1, PSA 55.4, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCOC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: XDXFTDXTUFVUFM-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol fed rabbits (IAI).
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 459.72, ALogP 8.51, HBA 3, HBD 1, PSA 55.4, QED 0.14
Compound (SMILES): CCCCCCCCCCOC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: GZNARFMLRSPFEM-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol fed rabbits (IAI).
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 403.61, ALogP 6.95, HBA 3, HBD 1, PSA 55.4, QED 0.21
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2Cn1ccnc1)OCO3
InChIKey: RHCZLEHYCRHNEH-VWLOTQADSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Average concentration of compound to cause 50% inhibition of topoisomerase-1
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 472.46, ALogP 2.05, HBA 10, HBD 1, PSA 117.7, QED 0.4
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2C[n+]1ccncc1)OCO3
InChIKey: CTUTUKWZRHABTN-SANMLTNESA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Average concentration of compound to cause 50% inhibition of topoisomerase-1
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 485.48, ALogP 1.54, HBA 9, HBD 1, PSA 116.65, QED 0.3
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C1C(O)[C@]2(O)CO[C@H]([C@H]2O)N1O
InChIKey: JOBDOAKLPNMGKV-HBKCPIRDSA-N
Target: Tyrosine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P54577
Assay: Inhibitory activity against Staphylococcus aureus tyrosyl tRNA synthetase (YRS) using aminoacylation assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 413.38, ALogP -3.29, HBA 10, HBD 8, PSA 206.04, QED 0.23
Compound (SMILES): C=CCNC(=O)C(=O)[C@H](CC)NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIKey: MEEZOILZCWPNGJ-MWUKLDBESA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition against hepatitis C virus protease NS3 activity
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 922.13, ALogP 2.26, HBA 13, HBD 6, PSA 273.81, QED 0.04
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(=O)O)[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O
InChIKey: BMLUBZPHAMWTMM-VPCRRHSYSA-N
Target: Tyrosine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P54577
Assay: Inhibitory activity against Staphylococcus aureus tyrosyl tRNA synthetase (YRS) using aminoacylation assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 370.36, ALogP -2.69, HBA 8, HBD 7, PSA 182.57, QED 0.28
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O
InChIKey: BMLUBZPHAMWTMM-VZKILSJISA-N
Target: Tyrosine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P54577
Assay: Inhibitory activity against Staphylococcus aureus tyrosyl tRNA synthetase (YRS) using aminoacylation assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 370.36, ALogP -2.69, HBA 8, HBD 7, PSA 182.57, QED 0.28
Compound (SMILES): c1ccc(C(OCCN2CCN(CCCc3ccco3)CC2)c2ccccc2)cc1
InChIKey: DJVBTASHFYCXHN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the dopamine transporter using [125I]RTI-55 in rat caudate membranes.
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 404.55, ALogP 4.64, HBA 4, HBD 0, PSA 28.85, QED 0.49
Compound (SMILES): C=CCC(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C)C(=O)C(=O)CC(C)C
InChIKey: GPHMHFWYTXDNKG-NXHBIOSXSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition against hepatitis C virus protease NS3 activity
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 722.84, ALogP -0.34, HBA 10, HBD 7, PSA 271.47, QED 0.06
Compound (SMILES): C=CCC(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C)C(=O)C(=O)NCC
InChIKey: FNAYQKWRIGHQPY-MKJZSAGESA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition against hepatitis C virus protease NS3 activity
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 709.8, ALogP -1.82, HBA 10, HBD 8, PSA 283.5, QED 0.05
Compound (SMILES): O=C(O)/C=N/OC(c1ccc(OCc2cnc3ccccc3n2)cc1)C1CCCCC1
InChIKey: YNCOFMIKOWLKMV-CVKSISIWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 419.48, ALogP 4.92, HBA 6, HBD 1, PSA 93.9, QED 0.41
Compound (SMILES): CCc1cnccc1-c1ccc(CO[C@@H]2CC[C@H](N3CCCCCC3)[C@H]2OC/C=C\CCC(=O)O)cc1
InChIKey: VKYMAXGZPKUBLB-ORSPOGDCSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced platelet aggregation in human whole blood.
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 506.69, ALogP 6.04, HBA 5, HBD 1, PSA 71.89, QED 0.35
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2Cn1ccnc1)OCCO3
InChIKey: DBEJHSGOSKXNGU-SANMLTNESA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Average concentration of compound to cause 50% inhibition of topoisomerase-1 isolated from calf thymus
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 486.48, ALogP 2.1, HBA 10, HBD 1, PSA 117.7, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O
InChIKey: WXVMZATZAOHPFR-AVGNSLFASA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition to hepatitis C virus (HCV) NS3/NS4A serine protease
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 509.5, ALogP 1.07, HBA 7, HBD 5, PSA 188.2, QED 0.21
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1OC(=O)Nc1ccccc1)N2C
InChIKey: BBRZZTAAAPVISM-JLVJUDLZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Bos taurus
UniProt: P27922
Assay: In vitro inhibitory activity towards [3H]cocaine binding to rat striatal tissue
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 318.37, ALogP 2.26, HBA 5, HBD 1, PSA 67.87, QED 0.87
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(F)F)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O
InChIKey: AOGRPVCFUNCMEO-GUBZILKMSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition to hepatitis C virus (HCV) NS3/NS4A serine protease
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 517.43, ALogP 0.68, HBA 7, HBD 5, PSA 188.2, QED 0.16
Compound (SMILES): CCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O)C(C)C
InChIKey: WQYXQIBASZHVOZ-GVDBCLODSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition to hepatitis C virus (HCV) NS3/NS4A serine protease
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 513.54, ALogP 2.26, HBA 6, HBD 4, PSA 150.9, QED 0.28
Compound (SMILES): CCCCCCC(C)(C)c1ccc([C@H]2CCC[C@@H](O)C2)c(O)c1
InChIKey: ZWWRREXSUJTKNN-FUHWJXTLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain membrane
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 318.5, ALogP 5.66, HBA 2, HBD 2, PSA 40.46, QED 0.64
Compound (SMILES): O=C1c2ccoc2CCC1CCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: QKOGDLJCRXBSED-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2 receptor
Measurement: Ki = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 382.44, ALogP 4.57, HBA 5, HBD 0, PSA 59.48, QED 0.66
Compound (SMILES): O=C(O)/C=N/OC(c1ccc(OCc2cc(-c3ccccc3)on2)cc1)C1CCCCC1
InChIKey: OFQHZQSNMFGPLV-WGOQTCKBSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 434.49, ALogP 5.63, HBA 6, HBD 1, PSA 94.15, QED 0.35
Compound (SMILES): C#CC(CN)c1ccc(O)cc1
InChIKey: RSTGIJNRFQUESV-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: KI value was determined from plots of 1/kinact(observed) vs 1/[inhibitor]
Measurement: Ki = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 161.2, ALogP 1.07, HBA 2, HBD 2, PSA 46.25, QED 0.64
Compound (SMILES): CCN1CCN(CC)CC(NC(=O)c2cc(Cl)c(NC)nc2OC)C1
InChIKey: DHIFXCNCQLXCDU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of the binding of radioligand [3H]spiperone to dopamine receptor D2 in rat brain synaptic membrane
Measurement: IC50 = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 369.9, ALogP 1.54, HBA 6, HBD 2, PSA 69.73, QED 0.79
Compound (SMILES): COc1cc(O)c2c(O)c3c(cc2c1-c1c(OC)cc(OC)c2c(OC)c4c(cc12)OC(C)C(C)C4=O)OC(C)C(C)C3=O
InChIKey: OGLPFNHXTUEWNW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase in coupled transfer assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 602.64, ALogP 6.31, HBA 10, HBD 2, PSA 129.98, QED 0.27
Compound (SMILES): COc1cc(O)c2c(OC)c3c(cc2c1-c1c(O)cc(OC)c2c(OC)c4c(cc12)OC(C)C(C)C4=O)OC(C)C(C)C3=O
InChIKey: DGRGXHLQLYWLCR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase in coupled transfer assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 602.64, ALogP 6.31, HBA 10, HBD 2, PSA 129.98, QED 0.27
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1OC(=O)Nc1ccc([N+](=O)[O-])cc1)N2C
InChIKey: IVFPUHUDFWIBQR-JLVJUDLZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Bos taurus
UniProt: P27922
Assay: In vitro inhibitory activity towards [3H]cocaine binding to rat striatal tissue
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 363.37, ALogP 2.17, HBA 7, HBD 1, PSA 111.01, QED 0.5
Compound (SMILES): CNc1nc(OC)c(C(=O)NC2CN(C)CCN(C)C2)cc1Cl
InChIKey: FDLYNYJLMXYFOP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of the binding of radioligand [3H]spiperone to dopamine receptor D2 in rat brain synaptic membrane
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 341.84, ALogP 0.76, HBA 6, HBD 2, PSA 69.73, QED 0.84
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2C[n+]1ccncc1)OCCO3
InChIKey: SXEKZVUTWLJFNH-MHZLTWQESA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Average concentration of compound to cause 50% inhibition of topoisomerase-1 isolated from calf thymus
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 499.5, ALogP 1.58, HBA 9, HBD 1, PSA 116.65, QED 0.29
Compound (SMILES): CCCCOC(=O)C(NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@H]1C[C@@H](O)[C@@H](O)[C@@H](C)O1
InChIKey: IWLXLRSOEBDZMQ-HJYBWVNFSA-N
Target: Tyrosine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P54577
Assay: Inhibitory activity against Staphylococcus aureus tyrosyl tRNA synthetase (YRS) using aminoacylation assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 424.49, ALogP -0.01, HBA 8, HBD 5, PSA 151.34, QED 0.27
Compound (SMILES): C[C@H]1O[C@@H]([C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)O)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: KUCHJUZRDGYEDY-HRNUQJICSA-N
Target: Tyrosine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P54577
Assay: Inhibitory activity against Staphylococcus aureus tyrosyl tRNA synthetase (YRS) using aminoacylation assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 384.39, ALogP -2.3, HBA 8, HBD 7, PSA 182.57, QED 0.28
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2C[n+]1cccc(CO)c1)OCO3
InChIKey: NXJYOFRZQLWWEV-NDEPHWFRSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Average concentration of compound to cause 50% inhibition of topoisomerase-1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 514.51, ALogP 1.64, HBA 9, HBD 2, PSA 123.99, QED 0.27
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1OC(=O)Nc1cccc(N)c1)N2C
InChIKey: KRQVCQKDOFNAHI-JLVJUDLZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Bos taurus
UniProt: P27922
Assay: In vitro inhibitory activity towards [3H]cocaine binding to rat striatal tissue
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 333.39, ALogP 1.84, HBA 6, HBD 2, PSA 93.89, QED 0.65
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1OC(=O)Nc1cccc([N+](=O)[O-])c1)N2C
InChIKey: FFGDCGSTWMKRRN-CMAYJEJSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]cocaine binding to the dopamine transporter.
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 363.37, ALogP 2.17, HBA 7, HBD 1, PSA 111.01, QED 0.5
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCCOC2CCCCO2)c1CCC
InChIKey: HXLNVSHAHOXVRR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125 I]AB-MECA binding at human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 499.67, ALogP 6.25, HBA 7, HBD 0, PSA 74.72, QED 0.25
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCCO)c1CCC
InChIKey: JFFLSWVXJMUUFT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H]-CGS- 21680R-PIA binding to Adenosine A1 receptor in rat brain membranes.
Measurement: Ki = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 415.56, ALogP 4.7, HBA 6, HBD 1, PSA 76.49, QED 0.57
Compound (SMILES): CCCc1c(C(=O)SCC)c(CCSC(C)=O)nc(-c2ccccc2)c1C(=O)OCC
InChIKey: AGVUBFBBRYYSDN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H]-CGS- 21680R-PIA binding to Adenosine A1 receptor in rat brain membranes.
Measurement: Ki = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 459.63, ALogP 5.59, HBA 7, HBD 0, PSA 73.33, QED 0.43
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1SC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIKey: IHCQIPNFQGSKPL-YTCPBCGMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease using scintillation proximity assay (SPA assay)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 641.79, ALogP 3.62, HBA 7, HBD 5, PSA 163.51, QED 0.14
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2Cn1cc[n+](C)c1)OCO3
InChIKey: CXCBFRJEPZDRIX-SANMLTNESA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Average concentration of compound to cause 50% inhibition of topoisomerase-1
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 487.49, ALogP 1.48, HBA 9, HBD 1, PSA 108.69, QED 0.3
Compound (SMILES): NC1Cc2cc3c(cc2C1)OCO3
InChIKey: FQDRMHHCWZAXJM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity was determined towards serotonin uptake site in presence of [3H]paroxetine radioligand in rat brain cortical homogenate
Measurement: Kd = 0.104 nM (pChEMBL 9.979999542236328)
Descriptors: MW 177.2, ALogP 0.84, HBA 3, HBD 1, PSA 44.48, QED 0.64
Compound (SMILES): CCOc1ccc(C[C@@H]2NC(=O)CC3(CCCCC3)SSC[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1
InChIKey: SDFJYGJKEXYVCG-ZEKYCDCFSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity of compound towards Vasopressin receptor by binding [3H]LVP to dog renal medullary preparation.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 1136.41
Compound (SMILES): CCN1CCN(C)CC(NC(=O)c2cc(Cl)cc3c2OCC3)C1
InChIKey: PJERBUSSZFOMMO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of the binding of radioligand [3H]spiperone to dopamine receptor D2 in rat brain synaptic membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 337.85, ALogP 1.64, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CCF)c(C(=O)SCC)c1CCC
InChIKey: VHOAZDLHKKVGNA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H]-CGS- 21680R-PIA binding to Adenosine A1 receptor in rat brain membranes.
Measurement: Ki = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 417.55, ALogP 5.67, HBA 5, HBD 0, PSA 56.26, QED 0.47
Compound (SMILES): COc1cc(OC)c2c(OC)c3c(cc2c1-c1c(OC)cc(OC)c2c(OC)c4c(cc12)OC(C)C(C)C4=O)OC(C)C(C)C3=O
InChIKey: OCRVGWPWFKIKHY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase in coupled transfer assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 630.69, ALogP 6.91, HBA 10, HBD 0, PSA 107.98, QED 0.21
Compound (SMILES): CCSC(=O)c1c(CC)nc(-c2ccccc2)c(C(=O)OCCF)c1CC
InChIKey: ZHOWYLFZKMSPTC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H]-CGS- 21680R-PIA binding to Adenosine A1 receptor in rat brain membranes.
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 389.49, ALogP 4.89, HBA 5, HBD 0, PSA 56.26, QED 0.6
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCC)c1CCCN1C(=O)c2ccccc2C1=O
InChIKey: MPVFXABWZBUWEH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H]-CGS- 21680R-PIA binding to Adenosine A1 receptor in rat brain membranes.
Measurement: Ki = 5240 nM (pChEMBL 5.28000020980835)
Descriptors: MW 530.65, ALogP 5.61, HBA 7, HBD 0, PSA 93.64, QED 0.25