lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CN[C@H]2C3CCN(CC3)[C@@H]2c2cccc(Cl)c2)c(OC)c1
InChIKey: QECBUZHWFDACDA-FCHUYYIVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory concentration for displacement of [3H]-Substance P (SP) in human IM-9 cells
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 386.92, ALogP 4.28, HBA 4, HBD 1, PSA 33.73, QED 0.8
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(NCCCO)nc1OCCOc1ncc(Br)cn1
InChIKey: XMUSWHWKWKWBOC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: In vitro inhibition of [125 I]ET-1 binding to Endothelin A receptor in porcine aortic membrane.
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 703.62, ALogP 5.18, HBA 12, HBD 3, PSA 166.91, QED 0.14
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(NCCO)nc1OCCOc1ncc(Br)cn1
InChIKey: RJOWILAUVKMHJM-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibition of [125 I]ET-1 binding to Endothelin B receptor (ETB-receptor) in rat cerebellum membranes
Measurement: IC50 > 1 nM (pChEMBL 9)
Descriptors: MW 689.59, ALogP 4.79, HBA 12, HBD 3, PSA 166.91, QED 0.16
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(N)nc1OCCOc1ncc(Br)cn1
InChIKey: OJTZYWBGXIEOJA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: In vitro inhibition of [125 I]ET-1 binding to Endothelin A receptor in porcine aortic membrane.
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 645.54, ALogP 4.97, HBA 11, HBD 2, PSA 160.67, QED 0.21
Compound (SMILES): COc1c(C(=O)NCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc(Br)c2ccccc12
InChIKey: PJBTVIXTPXKPPS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Competitive inhibition of [3H]spiperone binding to the human dopamine receptor D3 expressed in CHO cells, expressed as 10log Ki
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 536.39, ALogP 5.18, HBA 4, HBD 1, PSA 44.81, QED 0.47
Compound (SMILES): COc1ccc(Br)cc1C(=O)NC[C@H]1CCN(Cc2ccccc2)C1
InChIKey: YBRBKCXISVCUJG-MRXNPFEDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity towards bovine dopamine D1 receptor by [3H]-SCH- 23390 displacement.
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 403.32, ALogP 3.71, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: VDCDWNDTNSWDFJ-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: In vitro inhibitory activity against catechol O-methyltransferase of rat brain using 3,4-dihydroxybenzoic acid as the substrate.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 200.11, ALogP 0.91, HBA 6, HBD 2, PSA 126.74, QED 0.41
Compound (SMILES): O=C(O)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: HDPSONAKHMNQPA-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: In vitro inhibitory activity against catechol O-methyltransferase of rat brain using 3,4-dihydroxybenzoic acid as the substrate.
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 199.12, ALogP 0.7, HBA 5, HBD 3, PSA 120.9, QED 0.37
Compound (SMILES): O=C(Cc1cccc2occc12)NCC12CCCN1CCC2
InChIKey: FESHMEQQMGUORP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Tested in vitro for binding affinity against Opioid receptor kappa 1
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 298.39, ALogP 2.72, HBA 3, HBD 1, PSA 45.48, QED 0.94
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N3CCCCC3)cccc12
InChIKey: WMTAGTJIKZZYPR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 474.63, ALogP 1.62, HBA 5, HBD 3, PSA 134.12, QED 0.29
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(SCCO)nc1OCCOc1ncc(Br)cn1
InChIKey: JSMKJLAESVLUIX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: In vitro inhibition of [125 I]ET-1 binding to Endothelin A receptor in porcine aortic membrane.
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 706.64, ALogP 5.47, HBA 12, HBD 2, PSA 154.88, QED 0.1
Compound (SMILES): N=C(N)N1CCCC(C[C@H](NC(=O)[C@@H]2CC[C@H]3CN(C(=O)CCc4ccccc4)CC(=O)N32)C(=O)c2nc3ccccc3s2)C1
InChIKey: XCVRAVMOZULGSZ-UASABWJQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human Thrombin
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 629.79, ALogP 2.79, HBA 7, HBD 3, PSA 152.79, QED 0.19
Compound (SMILES): Clc1ccc(CCc2noc(CCc3c[nH]cn3)n2)cc1
InChIKey: QSVSLMICQRIUKV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against H3 receptor in rat cerebral cortex membranes was evaluated using [3H]N-methyl-histamine as radioligand
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 302.76, ALogP 3.02, HBA 4, HBD 1, PSA 67.6, QED 0.76
Compound (SMILES): CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)N1Cc2ccccc2C[C@H](N)C1=O)C(C)C
InChIKey: ATPBQJUSFYKOML-XDIGFQIYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was evaluated for the inhibition of human plasma renin at pH 7.4
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 598.87, ALogP 4.85, HBA 5, HBD 4, PSA 124.76, QED 0.2
Compound (SMILES): CCN(CC)C(C)(C)CNc1cc(C)c(-c2ccccc2O)nn1
InChIKey: HEWVAQVRDUUHIV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from cerebral Muscarinic acetylcholine receptor M1
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 328.46, ALogP 3.69, HBA 5, HBD 2, PSA 61.28, QED 0.81
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NC(CCCN=C(N)N)C(=O)NCc3ccccc3)cccc12
InChIKey: DHEVSYOLJZUSFD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 496.64, ALogP 1.92, HBA 5, HBD 4, PSA 142.91, QED 0.18
Compound (SMILES): O=C(O)[C@H]1CCC[C@@H](NC(=O)C2(CS)CCCC2)C1
InChIKey: OOKTVJDHTYRAES-WDEREUQCSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: The compound was tested for its inhibitory activity against neutral endopeptidase (EC.3.4.24.111) in rat kidney
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 285.41, ALogP 2.24, HBA 3, HBD 3, PSA 66.4, QED 0.69
Compound (SMILES): CCO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: GRYTVECEMJBDQH-OJZPPULMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as a radioligand
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 691.54, ALogP 9.1, HBA 5, HBD 1, PSA 54.29, QED 0.12
Compound (SMILES): CN(C)/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: OFLFUJXENIVSMT-OJZPPULMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as a radioligand
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 690.56, ALogP 8.62, HBA 5, HBD 1, PSA 48.3, QED 0.12
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N3CCc4ccccc43)cccc12
InChIKey: KAHTVMNGCGSYBC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 508.65, ALogP 2.2, HBA 5, HBD 3, PSA 134.12, QED 0.23
Compound (SMILES): NC(CCC(=O)NC(CSC(=O)OCc1ccccc1[N+](=O)[O-])C(=O)NCC(=O)O)C(=O)O
InChIKey: VAVAZZSGFTUJLL-UHFFFAOYSA-N
Target: Hydroxyacylglutathione hydrolase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35952
Assay: Binding affinity towards rat liver glyoxalase II
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 486.46, ALogP -0.16, HBA 10, HBD 5, PSA 228.26, QED 0.14
Compound (SMILES): COc1cccc2cccc(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N3CCC(C)CC3)c12
InChIKey: PKVJRXANZYDAQO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 475.62, ALogP 1.81, HBA 5, HBD 3, PSA 140.11, QED 0.29
Compound (SMILES): Cc1ccccc1C(=O)C1C(=O)CCCC1=O
InChIKey: ZGPNNJNODAAWSM-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Inhibition of 4-hydroxyphenylpyruvate dioxygenase of purified pig liver by enol-borate method
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 230.26, ALogP 2.12, HBA 3, HBD 0, PSA 51.21, QED 0.58
Compound (SMILES): O=C1CCCC(=O)C1C(=O)c1ccccc1Br
InChIKey: XECQPEVQAQFNOX-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Inhibition of 4-hydroxyphenylpyruvate dioxygenase of purified pig liver by enol-borate method
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 295.13, ALogP 2.57, HBA 3, HBD 0, PSA 51.21, QED 0.62
Compound (SMILES): CCC[C@@H]1CN(Cc2ccccc2)C[C@@H]1CNC(=O)c1cc(Cl)c(NC)cc1OC
InChIKey: FPHFICIJDHPAHE-MOPGFXCFSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity towards bovine dopamine D1 receptor by [3H]-SCH- 23390 displacement.
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 429.99, ALogP 4.67, HBA 4, HBD 2, PSA 53.6, QED 0.61
Compound (SMILES): CCC[C@H]1CN(Cc2ccccc2)C[C@H]1CNC(=O)c1cc(Cl)c(NC)cc1OC
InChIKey: FPHFICIJDHPAHE-RBUKOAKNSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity towards bovine dopamine D1 receptor by [3H]-SCH- 23390 displacement.
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 429.99, ALogP 4.67, HBA 4, HBD 2, PSA 53.6, QED 0.61
Compound (SMILES): CNCCNc1nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c(Oc2ccccc2OC)c(OCCOc2ncc(Br)cn2)n1
InChIKey: DMALCJGUOHYOMN-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: In vitro inhibition of [125 I]ET-1 binding to Endothelin A receptor in porcine aortic membrane.
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 702.63, ALogP 5.02, HBA 12, HBD 3, PSA 158.71, QED 0.14
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(N(C)CCO)nc1OCCOc1ncc(Br)cn1
InChIKey: MBWVDUHYYPVIJE-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: In vitro inhibition of [125 I]ET-1 binding to Endothelin A receptor in porcine aortic membrane.
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 703.62, ALogP 4.81, HBA 12, HBD 2, PSA 158.12, QED 0.17
Compound (SMILES): CNc1cc(OC)c(C(=O)NC[C@@H]2CN(Cc3ccccc3)C[C@H]2C)cc1Cl
InChIKey: RVBDWZKWSXQLMF-NVXWUHKLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity towards bovine dopamine D1 receptor by [3H]-SCH- 23390 displacement.
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 401.94, ALogP 3.89, HBA 4, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)[S+]([O-])C[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)NCc1ccccc1
InChIKey: FEZMDZAMQCWHKX-ZAQKYYGMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 906.2, ALogP 4.87, HBA 9, HBD 7, PSA 218.25, QED 0.06
Compound (SMILES): CNc1cc(OC)c(C(=O)NC[C@@H]2CN(Cc3ccccc3)C[C@@H]2C)cc1Cl
InChIKey: RVBDWZKWSXQLMF-DOTOQJQBSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity towards bovine dopamine D1 receptor by [3H]-SCH- 23390 displacement.
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 401.94, ALogP 3.89, HBA 4, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(COC)CCN(CCN2C(=O)c3ccccc3C2=O)CC1
InChIKey: XRUWVGMEGYVABH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro binding activity against opioid receptor mu using [3H]DAGO) as radioligand
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 449.55, ALogP 3.21, HBA 5, HBD 0, PSA 70.16, QED 0.58
Compound (SMILES): CCC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: MGPCZKAXJFPRRP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 467.59, ALogP 0.81, HBA 6, HBD 3, PSA 149.34, QED 0.28
Compound (SMILES): NC(CCC(=O)NC(CSC(=O)OCc1ccccc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: ASKLIFLGJJZFTM-UHFFFAOYSA-N
Target: Hydroxyacylglutathione hydrolase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35952
Assay: Binding affinity towards rat liver glyoxalase II
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 441.46, ALogP -0.07, HBA 8, HBD 5, PSA 185.12, QED 0.28
Compound (SMILES): NC(CCC(=O)NC(CSC(=O)OCc1cccc([N+](=O)[O-])c1)C(=O)NCC(=O)O)C(=O)O
InChIKey: OLLNYAGAESAEGA-UHFFFAOYSA-N
Target: Hydroxyacylglutathione hydrolase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35952
Assay: Binding affinity towards rat liver glyoxalase II
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 486.46, ALogP -0.16, HBA 10, HBD 5, PSA 228.26, QED 0.14
Compound (SMILES): O=C(O)CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: YZFKPIMYDPTIKM-JSKGAOECSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as a radioligand
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 721.52, ALogP 8.16, HBA 6, HBD 2, PSA 91.59, QED 0.11
Compound (SMILES): COC(=O)CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: FGXTUVAHIAUNGQ-BJSJXSMNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as a radioligand
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 735.55, ALogP 8.25, HBA 7, HBD 1, PSA 80.59, QED 0.08
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCCc2cccc3cnccc23)c1
InChIKey: MNTVJSYTLLQKAC-WTIAOWAESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]buserelin binding to human pituitary gonadotropin-releasing hormone receptor
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 598.84, ALogP 8.37, HBA 3, HBD 2, PSA 61.02, QED 0.17
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCCCCc2cccc3cnccc23)c1
InChIKey: ZYJWQOPJJJPWMH-GVOFKLESSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]buserelin binding to human pituitary gonadotropin-releasing hormone receptor
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 626.89, ALogP 9.15, HBA 3, HBD 2, PSA 61.02, QED 0.14
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCCc2ccc3[nH]nnc3c2)c1
InChIKey: IRGBFBDKCVRSAU-DBUALKDLSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]buserelin binding to human pituitary gonadotropin-releasing hormone receptor
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 588.8, ALogP 7.09, HBA 4, HBD 3, PSA 89.7, QED 0.16
Compound (SMILES): CNc1cc(OC)c(C(=O)NC[C@H]2CN(Cc3ccccc3)C[C@@H]2C)cc1Cl
InChIKey: RVBDWZKWSXQLMF-RDJZCZTQSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity towards bovine dopamine D1 receptor by [3H]-SCH- 23390 displacement.
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 401.94, ALogP 3.89, HBA 4, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): Clc1ccc(CCc2noc(Cc3c[nH]cn3)n2)cc1
InChIKey: PXEKUBXPZNAYDT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against H3 receptor in rat cerebral cortex membranes was evaluated using [3H]N-methyl-histamine as radioligand
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 288.74, ALogP 2.82, HBA 4, HBD 1, PSA 67.6, QED 0.78
Compound (SMILES): Cc1nc(O)c2c(ccc3ccc(CNc4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c4)cc32)n1
InChIKey: XUNUXELEUXFVLW-NRFANRHFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: The compound was tested for inhibitory activity against thymidylate synthase (purified recombinant human gene) from Escherichia coli
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 506.49, ALogP 3.6, HBA 7, HBD 5, PSA 161.74, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)C(O)C(O)C(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
InChIKey: LBKHWHLVODTNHJ-HGICYXIOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 714.9, ALogP 2.33, HBA 9, HBD 8, PSA 206.55, QED 0.11
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@@H](O)C(CC1CCCCC1)NC(=O)/C=C/C(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccc(CNC(=O)OCc2ccccc2)cc1
InChIKey: CQVRCEXSPXWFEA-SRQLEFBDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 884.13, ALogP 6.52, HBA 9, HBD 7, PSA 204.42, QED 0.05
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2cccn2)CC1
InChIKey: DOERHXQKDUFFRK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro binding activity against opioid receptor mu using [3H]DAGO) as radioligand
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 370.5, ALogP 2.81, HBA 5, HBD 0, PSA 50.6, QED 0.72
Compound (SMILES): Cc1nc(O)c2c(ccc3ccc(CN(C)c4ccc5c(c4)CN([C@@H](CCC(=O)O)C(=O)O)C5=O)cc32)n1
InChIKey: JBJJLVIRPKDBDP-QHCPKHFHSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: The compound was tested for inhibitory activity against thymidylate synthase (purified recombinant human gene) from Escherichia coli
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 514.54, ALogP 3.71, HBA 7, HBD 3, PSA 144.16, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@@H](O)C(CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
InChIKey: KOSQTZIFSAKVHD-GOIVZRJUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 788.05, ALogP 5.1, HBA 8, HBD 7, PSA 186.57, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@@H](O)C(Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
InChIKey: QBXOLNLSJMKIGR-GOIVZRJUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 782, ALogP 4.37, HBA 8, HBD 7, PSA 186.57, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
InChIKey: PZKBDUOAZRACBL-IQDIPSPMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 758.02, ALogP 5.45, HBA 7, HBD 6, PSA 157.89, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)CC(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NCc1ccccc1
InChIKey: JCBMSLUTOAJYRZ-XPBMILCBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 807.05, ALogP 6.26, HBA 7, HBD 6, PSA 166.09, QED 0.05
Compound (SMILES): CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)N1CC[C@H](c2ccccc2)[C@H](NC(=O)OC(C)(C)C)C1=O)C(C)C
InChIKey: NGAMTYRGAORJLD-WXSFHFDCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was evaluated for the inhibition of human plasma renin at pH 7.4
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 713.02, ALogP 6.85, HBA 6, HBD 4, PSA 137.07, QED 0.12
Compound (SMILES): CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)N1CC[C@H](c2ccccc2)[C@H](NC(C)=O)C1=O)C(C)C
InChIKey: QVBRROKTJAJURJ-SDCRPUFZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was evaluated for the inhibition of human plasma renin at pH 7.4
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 654.94, ALogP 5.46, HBA 5, HBD 4, PSA 127.84, QED 0.16
Compound (SMILES): CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)N1Cc2ccccc2C[C@H](N2C(=O)c3ccccc3C2=O)C1=O)C(C)C
InChIKey: MMNICBAGYUSAOP-LQWITFIISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was evaluated for the inhibition of human plasma renin at pH 7.4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 728.97, ALogP 6.19, HBA 6, HBD 3, PSA 136.12, QED 0.13
Compound (SMILES): CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)N1Cc2ccccc2C[C@H](NC(=O)OC(C)(C)C)C1=O)C(C)C
InChIKey: QKVZJSLSRUHSPD-ZZTWKDBPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was evaluated for the inhibition of human plasma renin at pH 7.4
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 698.99, ALogP 6.42, HBA 6, HBD 4, PSA 137.07, QED 0.14
Compound (SMILES): CNc1cc(OC)c(C(=O)NC[C@H]2CN(Cc3ccccc3)C[C@H]2C)cc1Cl
InChIKey: RVBDWZKWSXQLMF-WBVHZDCISA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity towards bovine dopamine D1 receptor by [3H]-SCH- 23390 displacement.
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 401.94, ALogP 3.89, HBA 4, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): COc1ccc(Br)cc1C(=O)NC[C@@H]1CCN(Cc2ccccc2)C1
InChIKey: YBRBKCXISVCUJG-INIZCTEOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity towards bovine dopamine D1 receptor by [3H]-SCH- 23390 displacement.
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 403.32, ALogP 3.71, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccc(Cc2noc(CCc3c[nH]cn3)n2)cc1
InChIKey: POSVFIICQYEVLU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against H3 receptor in rat cerebral cortex membranes was evaluated using [3H]N-methyl-histamine as radioligand
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 332.39, ALogP 1.57, HBA 6, HBD 1, PSA 101.74, QED 0.73
Compound (SMILES): CCCCNC(=O)C(CCCN=C(N)N)NS(=O)(=O)c1ccc2c(c1)CCCC2
InChIKey: LJBZLKAYYVQQIZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 423.58, ALogP 1.18, HBA 4, HBD 4, PSA 139.67, QED 0.24
Compound (SMILES): Nc1cc(N2CCc3ccccc3C2)nc2c1CCC2
InChIKey: NHUMNXSOVZCLNK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]pirenzepine from M1 receptor
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 265.36, ALogP 2.72, HBA 3, HBD 1, PSA 42.15, QED 0.86
Compound (SMILES): CCCCCCCCC1CCC2C3CC=C4C[C@H](OCC(=O)OCC5C=CC(n6cc(C)c(=O)[nH]c6=O)O5)CCC4(C)C3CCC12C
InChIKey: ZQMCRBQLMYWZNW-PVRKEHQGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration that reduces HIV-induced cytopathic effect by 50% was determined by reverse transcriptase (RT) assay.
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 650.9, ALogP 7.56, HBA 7, HBD 1, PSA 99.62, QED 0.13
Compound (SMILES): O=P(O)(O)OC1CC(OP(=O)(O)O)C(OP(=O)(O)O)C(O)C1O
InChIKey: GFBCCYAUTYOZMC-UHFFFAOYSA-N
Target: Type 1 InsP3 receptor isoform S2 (SINGLE PROTEIN), Sus scrofa
UniProt: P79248
Assay: Binding affinity of compound was determined by its ability to displace specifically bound Inositol 1,4,5-trisphosphate receptor from purified porcine cerebellum membrane
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 404.09, ALogP -2.45, HBA 8, HBD 8, PSA 240.74, QED 0.21
Compound (SMILES): CCCCN(CC)C(=O)C(CCCN=C(N)N)NS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: HLIDKUVUNQTOTO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 490.67, ALogP 2.25, HBA 5, HBD 3, PSA 134.12, QED 0.22
Compound (SMILES): CN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: BZBFPIVJFSFMTP-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Evaluated in vitro for inhibitory activity against purified human C1r protease incubated in buffer for 60 minutes
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 372.45, ALogP 3.31, HBA 5, HBD 0, PSA 80.48, QED 0.7
Compound (SMILES): CCCCCC[n+]1ccc(/C=C/c2cccc3ccccc23)cc1.[Br-]
InChIKey: HUSUOTUADHEISB-IERUDJENSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinetransferase (AChE) enzyme
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 316.47, ALogP 5.88, HBA 0, HBD 0, PSA 3.88, QED 0.38
Compound (SMILES): C[n+]1ccccc1/C=C/c1cccc2ccccc12.[Cl-]
InChIKey: WTJXAWJVSKUFJE-UEIGIMKUSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinetransferase (AChE) enzyme
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 246.33, ALogP 3.83, HBA 0, HBD 0, PSA 3.88, QED 0.6
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(C)C)C(=O)NCc1ccccn1
InChIKey: ACLGFPBLVWSDHZ-KZMCYEEOSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Compound was evaluated for the inhibition of HIV-2 protease
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 743.95, ALogP 3.93, HBA 8, HBD 6, PSA 205.5, QED 0.11
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H]1CCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(C)C)C(=O)NCC(N)=O
InChIKey: NDRNZNRLAFZGMU-WRIYXSGPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Antagonistic activity towards Melanocortin 1 receptor in Xenopus frog skin using competitive binding in the presence of 500 pM of alpha-melanocyte stimulating hormone
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 1010.17
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H]1CCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(C)C)C(=O)NCC(N)=O
InChIKey: GGSUFYTUNNJUSG-UUGHTUAVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Antagonistic activity towards Melanocortin 1 receptor in Xenopus frog skin using competitive binding in the presence of 500 pM of alpha-melanocyte stimulating hormone
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 1020.21
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](CCCN=C(N)N)C(=O)N2CCC[C@H]2C(=O)NCCC(=O)N2CC=C[C@H]2C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C
InChIKey: CQKPXGVAVLVXKD-NFPVEMOBSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Affinity for rat gonadotrophin releasing hormone (GnRH) receptor using HEK293 cells transfected with rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1350.98
Compound (SMILES): CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1
InChIKey: WKXYWPGXIYWMSC-RDPSFJRHSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against caspase-3
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 470.59, ALogP 2.83, HBA 5, HBD 3, PSA 112.57, QED 0.42
Compound (SMILES): CC(C)[C@H](NC(=O)c1cc2cc(F)ccc2[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1
InChIKey: XESSXNSMLGKGGE-RDPSFJRHSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against caspase-3
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 513.59, ALogP 3.52, HBA 5, HBD 4, PSA 128.36, QED 0.29
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)NC(=O)N1
InChIKey: UDLOBPWBPRYOTP-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat voltage-dependent L-type calcium channel Cav1.3alpha-1D expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 46620 nM (pChEMBL 4.329999923706055)
Descriptors: MW 319.32, ALogP 2.17, HBA 5, HBD 2, PSA 110.57, QED 0.5
Compound (SMILES): C[n+]1ccc(C#Cc2cccc3ccccc23)cc1.[I-]
InChIKey: WQDRRHXVIUQDHE-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinetransferase (AChE) enzyme
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 244.32, ALogP 3.06, HBA 0, HBD 0, PSA 3.88, QED 0.42
Compound (SMILES): CCN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VOCVGPVNQLFNDS-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Evaluated in vitro for inhibitory activity against purified human C1r protease incubated in buffer for 60 minutes
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 364.81, ALogP 3.06, HBA 5, HBD 0, PSA 80.48, QED 0.71
Compound (SMILES): CN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1ccccc1Br
InChIKey: WXCJIBDOEGNYBN-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Evaluated in vitro for inhibitory activity against purified human C1r protease incubated in buffer for 60 minutes
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.23, ALogP 2.78, HBA 5, HBD 0, PSA 80.48, QED 0.68
Compound (SMILES): COc1cccc(CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccccc2)C(C)C)c1
InChIKey: RHPCNWBBSVNQEY-OFVILXPXSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against caspase-3
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 500.62, ALogP 2.84, HBA 6, HBD 3, PSA 121.8, QED 0.36
Compound (SMILES): NS(=O)(=O)c1nc2ccccc2s1
InChIKey: SDYMYAFSQACTQP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA II assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 214.27, ALogP 0.94, HBA 4, HBD 1, PSA 73.05, QED 0.77
Compound (SMILES): C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)CNS(=O)(=O)CCc1ccccc1
InChIKey: WGCNZGGRBVHIMY-ZKZAAWJASA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Binding affinity to caspase-1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 648.69, ALogP 0.34, HBA 9, HBD 6, PSA 234.37, QED 0.12
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)NC(CC(=O)O)C(=O)CNS(=O)(=O)CCc1ccccc1
InChIKey: HUNACPXBSXDLFV-LOCDNFQHSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase-1
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 719.77, ALogP -1.02, HBA 10, HBD 8, PSA 274.47, QED 0.08
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: SONUWJTZAPUENI-BGZCAATLSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Compound was tested for the displacement of [125I]-PYY(3-36) (SK-N-BE2) from Neuropeptide Y receptor type 2 in the membranes prepared from cells
Measurement: Ki = 988 nM (pChEMBL 6)
Descriptors: MW 2539.13
Compound (SMILES): C[n+]1ccc(/C=C/c2ccc(Cl)c(Cl)c2)cc1.[Cl-]
InChIKey: WDDNYUYBKXOBBX-SQQVDAMQSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinetransferase (AChE) enzyme
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 265.16, ALogP 3.99, HBA 0, HBD 0, PSA 3.88, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2nc3ccccc3c(=O)o2)cc1
InChIKey: FXUISTFGWWDLAJ-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Evaluated in vitro for inhibitory activity against purified human C1r protease incubated in buffer for 60 minutes
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 346.36, ALogP 2.02, HBA 6, HBD 0, PSA 89.71, QED 0.72
Compound (SMILES): CN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: RVBJLIXVRSKZML-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro for inhibition of purified bovine trypsin.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.33, ALogP 1.92, HBA 7, HBD 0, PSA 123.62, QED 0.51
Compound (SMILES): O=C(O)/C(=C/c1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)c1cccnc1Cl
InChIKey: CDSKYCWTQPDDMJ-ODLFYWEKSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 to VCAM-1 binding in Jurkat cell adhesion assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 477.73, ALogP 5.48, HBA 4, HBD 2, PSA 88.52, QED 0.35
Compound (SMILES): CN1CCC2(CC1)COC(c1ccccc1)O2
InChIKey: YHJZXQCAWNKDMX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -CD providing a measure of muscarinic m1 receptor agonist affinity
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 233.31, ALogP 2.2, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): C#CC1OCC2(CCN(C)CC2)O1
InChIKey: PUYVHMHNZOCCFN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -pirenzepine providing a measure of muscarinic m1 receptor antagonist affinity
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 181.24, ALogP 0.46, HBA 3, HBD 0, PSA 21.7, QED 0.51
Compound (SMILES): C[C@@H]1OCC2(CN3CCC2C3)O1
InChIKey: BKWTWVOXJHEHBQ-AFPNSQJFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -pirenzepine providing a measure of muscarinic m1 receptor antagonist affinity
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 169.22, ALogP 0.45, HBA 3, HBD 0, PSA 21.7, QED 0.53
Compound (SMILES): COc1cccc(-c2n[nH]c(Cc3cccc(Br)c3)n2)c1
InChIKey: AMTQODPEYYUGIN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for human adenosine A1 receptor by displacement of [3H]DPCPX
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 344.21, ALogP 3.83, HBA 3, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): COc1cccc(-c2n[nH]c(CCc3ccc(Cl)c(Cl)c3)n2)c1
InChIKey: XWWBFQPWVXANHQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for human adenosine A1 receptor by displacement of [3H]DPCPX
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 348.23, ALogP 4.57, HBA 3, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): CN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1ccc(C#N)cc1
InChIKey: FQFGKIHUBHUTIU-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro for inhibition of purified bovine trypsin.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.35, ALogP 1.88, HBA 6, HBD 0, PSA 104.27, QED 0.72
Compound (SMILES): CC1OC[C@@]2(CN3CCC2C3)O1
InChIKey: BKWTWVOXJHEHBQ-AMDVSUOASA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -pirenzepine providing a measure of muscarinic m1 receptor antagonist affinity
Measurement: Ki = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 169.22, ALogP 0.45, HBA 3, HBD 0, PSA 21.7, QED 0.53
Compound (SMILES): CC(C)[C@H](NC(=O)c1cc(Br)cc(Br)c1)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1
InChIKey: IBUIGAOZEYCWCZ-UGKGYDQZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against caspase-3
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 614.36, ALogP 4.43, HBA 5, HBD 3, PSA 112.57, QED 0.33
Compound (SMILES): CC(=O)N1CSC[C@H]1C(=O)N/C(=C\c1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: ILRYTHRHHMWEFM-FJZBCQJGSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 to VCAM-1 binding in Jurkat cell adhesion assay
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 426.49, ALogP 2.73, HBA 5, HBD 2, PSA 95.94, QED 0.66
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(N)nc1
InChIKey: ZIKXKQMAXTVOAG-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin was evaluated
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 441.51, ALogP 1.39, HBA 7, HBD 3, PSA 136.18, QED 0.48
Compound (SMILES): Cc1cc(N)nc(C)c1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
InChIKey: CQRFGTHKBZTUNG-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin was evaluated
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 469.57, ALogP 2.01, HBA 7, HBD 3, PSA 136.18, QED 0.46
Compound (SMILES): CC1SCC2(CCN(C)CC2)S1
InChIKey: CFUCSCVDSHTGGL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -pirenzepine providing a measure of muscarinic m1 receptor antagonist affinity
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 203.38, ALogP 2.28, HBA 3, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): Cc1cccc(NC(=O)NCc2nc3ccccc3c(=O)n2-c2cccc(OC(C)C)c2)c1
InChIKey: VVWUAWBEMPHRNO-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125 I]CCK-8 binding to Cholecystokinin type B receptor of mouse cerebral cortex
Measurement: IC50 = 879 nM (pChEMBL 6.059999942779541)
Descriptors: MW 442.52, ALogP 4.8, HBA 5, HBD 2, PSA 85.25, QED 0.45
Compound (SMILES): CC(=O)N1CSC[C@@H]1C(=O)N/C(=C/c1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O
InChIKey: IGLYUZCYFMFTLJ-JIARHERNSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 to VCAM-1 binding in Jurkat cell adhesion assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 508.38, ALogP 3.71, HBA 5, HBD 3, PSA 115.81, QED 0.51
Compound (SMILES): Cc1ccc(NCCc2ccccc2)c(=O)n1CC(=O)NC[C@H]1CC[C@H](N)CC1
InChIKey: SFAAKBBANQLWSZ-MXVIHJGJSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 396.54, ALogP 2.45, HBA 5, HBD 3, PSA 89.15, QED 0.64
Compound (SMILES): CN1CCC2(CC1)COCO2
InChIKey: NHXXSQMEPHWWOS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -pirenzepine providing a measure of muscarinic m1 receptor antagonist affinity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 157.21, ALogP 0.46, HBA 3, HBD 0, PSA 21.7, QED 0.51
Compound (SMILES): COc1ccc2cc([C@H](C)NC(=O)NO)ccc2c1
InChIKey: OVJBXHINLUQWPB-VIFPVBQESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against 5-lipoxygenase in Human whole blood (HWBL) stimulated with calcium ionophore (A23187) and LTB4 measured by enzyme immunoassay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 260.29, ALogP 2.6, HBA 3, HBD 3, PSA 70.59, QED 0.59
Compound (SMILES): CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1
InChIKey: JGOAIQNSOGZNBX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 311.43, ALogP 3.7, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): CC(C)Oc1cccc(-n2c(CNC(=O)Nc3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)c1
InChIKey: LHZKJEZIPBYEMH-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125 I]CCK-8 binding to Cholecystokinin type B receptor of mouse cerebral cortex
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 473.49, ALogP 4.4, HBA 7, HBD 2, PSA 128.39, QED 0.3
Compound (SMILES): CC(=O)N1CSC[C@@H]1C(=O)N/C(=C/c1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O
InChIKey: CPWXAEABNBAWBW-UMNNMYMZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 to VCAM-1 binding in Jurkat cell adhesion assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 509.37, ALogP 3.1, HBA 6, HBD 3, PSA 128.7, QED 0.51
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2C1OC(CO)C(F)C1O
InChIKey: DUOQYMIAHQYRQT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor in rat brain membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 317.71, ALogP 0.11, HBA 8, HBD 3, PSA 105.32, QED 0.69
Compound (SMILES): CNC(=O)C1OC(n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)C(O)C1F
InChIKey: DTURSQNWTZDPMO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor in rat brain membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 546.73, ALogP 2.04, HBA 8, HBD 3, PSA 114.19, QED 0.33
Compound (SMILES): CC(=O)N1CSC[C@@H]1C(=O)N/C(=C\c1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O
InChIKey: IGLYUZCYFMFTLJ-ZTXRYZOMSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 to VCAM-1 binding in Jurkat cell adhesion assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 508.38, ALogP 3.71, HBA 5, HBD 3, PSA 115.81, QED 0.51
Compound (SMILES): CC(=O)N1CSC[C@H]1C(=O)N/C(=C/c1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: ILRYTHRHHMWEFM-FHTAPLDASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 to VCAM-1 binding in Jurkat cell adhesion assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 426.49, ALogP 2.73, HBA 5, HBD 2, PSA 95.94, QED 0.66
Compound (SMILES): C[n+]1ccc(/C=C/c2cccc3ccccc23)cc1N.[I-]
InChIKey: UCYXAAFTIZUQKE-RRABGKBLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinetransferase (AChE) enzyme
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 261.35, ALogP 3.42, HBA 1, HBD 1, PSA 29.9, QED 0.7
Compound (SMILES): CN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1cccc(Cl)c1
InChIKey: INQTWJVQCZWRGV-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Evaluated in vitro for inhibitory activity against purified human C1r protease incubated in buffer for 60 minutes
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 350.78, ALogP 2.67, HBA 5, HBD 0, PSA 80.48, QED 0.73
Compound (SMILES): CC1OCC2(CCN(C)CC2)S1
InChIKey: GBBNNLPEDUMLTK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -pirenzepine providing a measure of muscarinic m1 receptor antagonist affinity
Measurement: Ki = 3160 nM (pChEMBL 5.5)
Descriptors: MW 187.31, ALogP 1.56, HBA 3, HBD 0, PSA 12.47, QED 0.57
Compound (SMILES): CN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1ccc(NC(=N)N)cc1
InChIKey: CXVHJHDEEDDKLG-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Evaluated in vitro for inhibitory activity against purified human C1r protease incubated in buffer for 60 minutes
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 373.39, ALogP 1.32, HBA 6, HBD 3, PSA 142.38, QED 0.46
Compound (SMILES): CN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1ccc(N)cc1
InChIKey: WEAAAYXKFUNRQD-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Evaluated in vitro for inhibitory activity against purified human C1r protease incubated in buffer for 60 minutes
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 331.35, ALogP 1.6, HBA 6, HBD 1, PSA 106.5, QED 0.73
Compound (SMILES): CCN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1ccccc1
InChIKey: YAYWVTXWLMZFEY-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Evaluated in vitro for inhibitory activity against purified human C1r protease incubated in buffer for 60 minutes
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 330.37, ALogP 2.4, HBA 5, HBD 0, PSA 80.48, QED 0.73
Compound (SMILES): CC(C)Oc1cccc(-n2c(CNC(=O)Nc3ccc(C(F)(F)F)cc3)nc3ccccc3c2=O)c1
InChIKey: YOTUXMQAPNGJSO-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125 I]CCK-8 binding to Cholecystokinin type B receptor of mouse cerebral cortex
Measurement: IC50 = 691 nM (pChEMBL 6.159999847412109)
Descriptors: MW 496.49, ALogP 5.51, HBA 5, HBD 2, PSA 85.25, QED 0.37