lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(Nc2[nH]cnc3ncnc2-3)cc(OC)c1OC.Cl
InChIKey: RRKICJNNAMJQSZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase in Jurkat cells where p56lck autophosphorylation is inhibited.
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 301.31, ALogP 2.07, HBA 7, HBD 2, PSA 94.18, QED 0.74
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cc(CN3CCCCC3=O)no2)CC1.Cl
InChIKey: ZCLIOHLLQOLWML-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 412.53, ALogP 3.3, HBA 6, HBD 0, PSA 62.05, QED 0.7
Compound (SMILES): Cl.O=C(O)[C@@H]1CCCN(CCCOCCCN(c2ccccc2)c2ccccc2)C1
InChIKey: GJQXJYPFNIDLIW-ZMBIFBSDSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake in rat synaptosomes
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 396.53, ALogP 4.42, HBA 4, HBD 1, PSA 53.01, QED 0.57
Compound (SMILES): CC(=O)N(C)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Br)c(C)nc34)c2Cl)cc1.Cl
InChIKey: FKQBPGYDZNKKET-KYIGKLDSSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [3H]BK at 0.06 nM to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 673.39, ALogP 6.07, HBA 6, HBD 1, PSA 96.25, QED 0.22
Compound (SMILES): Cl.N=C(N)CCCNC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F
InChIKey: BARMGUXMXTZKDR-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [125I]fibrinogen binding to human Fibrinogen Receptor.
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 490.43, ALogP 4.48, HBA 6, HBD 3, PSA 109.68, QED 0.2
Compound (SMILES): Cc1ccccc1C(=CCOCCN1CCC[C@@H](C(=O)O)C1)c1ccccc1C.Cl
InChIKey: BGXDCRMBQQWIQC-ZMBIFBSDSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake in rat synaptosomes
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 393.53, ALogP 4.55, HBA 3, HBD 1, PSA 49.77, QED 0.67
Compound (SMILES): Br.N=c1ccc(-c2ccccc2)nn1Cc1cc(O)no1
InChIKey: QXXLTSOQLYIPEP-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Mus musculus
UniProt: P62812
Assay: Affinity for gamma-aminobutyric-acid A receptor measured by its ability to displace [3H]gabazine antagonist from rat brain preparations.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 268.28, ALogP 1.77, HBA 6, HBD 2, PSA 87.93, QED 0.76
Compound (SMILES): Cl.c1cnc(OCC2CCN(CC3CC3)CC2)nc1
InChIKey: RHHCORCUITXEDJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 247.34, ALogP 1.98, HBA 4, HBD 0, PSA 38.25, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(CCN3CCCCC3=O)n2C)CC1.Cl
InChIKey: FCBNRPFGWROVJU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone
Measurement: Ki > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 410.56, ALogP 2.91, HBA 5, HBD 0, PSA 40.95, QED 0.7
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2ccc(Cl)cc2)c1.Cl
InChIKey: FEFIZSNEKBJKCN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 45.7 nM (pChEMBL 7.340000152587891)
Descriptors: MW 287.79, ALogP 4.39, HBA 1, HBD 2, PSA 39.12, QED 0.65
Compound (SMILES): Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)N(C)C)nc4)c3Cl)cccn2c1Br.Cl.Cl
InChIKey: KKLYRWLOZADTBR-BPWZRWDXSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [3H]BK at 0.06 nM to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 674.38, ALogP 5.18, HBA 7, HBD 1, PSA 109.14, QED 0.25
Compound (SMILES): Cc1cccc(N(C)c2ncnc3cc(C)c(C)cc23)c1.Cl
InChIKey: SOWYIIFCVPQQBN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antagonism towards Epidermal growth factor receptor
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 277.37, ALogP 4.32, HBA 3, HBD 0, PSA 29.02, QED 0.7
Compound (SMILES): COc1cc(Nc2[nH]cnc3nncc2-3)cc(OC)c1OC.Cl
InChIKey: MXSGRWBHEDJHBC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase in Jurkat cells where p56lck autophosphorylation is inhibited.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 301.31, ALogP 2.07, HBA 7, HBD 2, PSA 94.18, QED 0.74
Compound (SMILES): COc1cc2ncnc(N(C)c3cccc(C(F)(F)F)c3)c2cc1OC.Cl
InChIKey: YUBXPSYEJYQMRE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antagonism towards Epidermal growth factor receptor
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 363.34, ALogP 4.43, HBA 5, HBD 0, PSA 47.48, QED 0.69
Compound (SMILES): CCC1CC2C(CC(=O)OC)C(Cc3ccccc3)CC1N2C.Cl
InChIKey: RRQAPHAAKVVVJM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter in rat caudate putamen tissue
Measurement: Ki = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 315.46, ALogP 3.53, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ncc(C)nc34)c2Cl)cc1.Cl
InChIKey: LVYRUFZOGRQQFP-KYIGKLDSSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 592.48, ALogP 5.57, HBA 6, HBD 2, PSA 113.52, QED 0.25
Compound (SMILES): CCc1cccc(NC(=N)Nc2cccc(Cl)c2)c1.Cl
InChIKey: DLMHMTWBCUFHTN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 273.77, ALogP 4.36, HBA 1, HBD 3, PSA 47.91, QED 0.57
Compound (SMILES): CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)[C@H]1CCc2c(F)ccc(C(C)=O)c2C1.Cl
InChIKey: ABISYNUPIBFUQK-BOXHHOBZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against rat hippocampal 5-hydroxytryptamine 1A (5-HT1A) receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 470.63, ALogP 5.09, HBA 4, HBD 0, PSA 57.69, QED 0.29
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@H](C)NC(=O)[C@H]3CNCC[C@@H]3c3ccccc3)c2=O)cc1.Cl
InChIKey: AJGOIOKVJLEJPW-MGNXBBKDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Concentration required to inhibit binding of [125I]-NDP-alpha-MSH from membranes prepared from CHO cells expressing human melanocortin subtype-4-receptor (MC4R)
Measurement: IC50 = 1197 nM (pChEMBL 5.920000076293945)
Descriptors: MW 603.19, ALogP 5.88, HBA 7, HBD 2, PSA 85.25, QED 0.24
Compound (SMILES): Cl.Clc1ccc(OCC2CCN(CC3CC3)CC2)c(Cl)c1
InChIKey: AJEACIPEZPUYIC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 314.26, ALogP 4.49, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): Br.C=CCN1CCc2cc(O)c(O)cc2C(c2ccc(O)cc2)C1
InChIKey: UMDIZYDHRFEWTQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Dopamine receptor D2 agonist activity was determined for inhibition of the constrictor response to electrical stimulation in an isolated perfused rabbit ear artery preparation
Measurement: EC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 311.38, ALogP 2.98, HBA 4, HBD 3, PSA 63.93, QED 0.6
Compound (SMILES): CC(C)CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: MMOUCXURXGTLHC-PKLMIRHRSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Dopamine receptor D1 affinity was tested in vitro against corpus striatum from rat brain membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 309.41, ALogP 3.88, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): Cl.O=[N+]([O-])c1ccc(OCC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: VNUDTMJJQPMVFB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 326.4, ALogP 3.89, HBA 4, HBD 0, PSA 55.61, QED 0.6
Compound (SMILES): Cc1cccc2c(NCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc12)CCCC3.Cl
InChIKey: OFJWDLXVJAGSRQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase activity in rat cerebral cortex homogenate, in the presence of a specific butyrylcholinesterase (BChE) inhibitor; ethopropazine
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 520.77, ALogP 8.71, HBA 4, HBD 2, PSA 49.84, QED 0.19
Compound (SMILES): Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(N5CCCC5=O)cc4)c3Cl)cccn2c1Br.Cl
InChIKey: RKTJZHRZONIERU-KYIGKLDSSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [3H]BK at 0.06 nM to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 685.41, ALogP 6.21, HBA 6, HBD 1, PSA 96.25, QED 0.21
Compound (SMILES): Cl.N#CC(c1cccnc1)N1CCN(C(=O)CNc2cccc3ccccc23)CC1
InChIKey: CRHZKNGPOYRFBG-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 385.47, ALogP 3.06, HBA 5, HBD 1, PSA 72.26, QED 0.73
Compound (SMILES): Cl.NCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: JUIPZPOTRODEHD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase activity in rat cerebral cortex homogenate, in the presence of a specific butyrylcholinesterase (BChE) inhibitor; ethopropazine
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 311.47, ALogP 4.43, HBA 3, HBD 2, PSA 50.94, QED 0.71
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2cc(C(F)(F)F)cc(CC)c2F)c1.Cl
InChIKey: DYKQTOYZQBEACM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 367.39, ALogP 5.45, HBA 1, HBD 2, PSA 39.12, QED 0.43
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)Nc5cccnc5)cc4)c3Cl)c2n1.Cl.Cl
InChIKey: PKQGKNQJDUKSAW-HSZLIDMQSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 654.55, ALogP 6.87, HBA 6, HBD 2, PSA 113.52, QED 0.16
Compound (SMILES): CCCCCCCC(=O)N1CCN(C(C#N)c2cccnc2)CC1.Cl
InChIKey: HNFUMCNDOCBURZ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 328.46, ALogP 3.15, HBA 4, HBD 0, PSA 60.23, QED 0.69
Compound (SMILES): Cl.Oc1ccc2c(c1O)-c1cccc3c1[C@@H](C2)N(CC(F)(F)F)CC3
InChIKey: FYXMKYUEPLSVBV-BTQNPOSSSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Dopamine receptor D1 affinity was tested in vitro against corpus striatum from rat brain membranes
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 335.32, ALogP 3.78, HBA 3, HBD 2, PSA 43.7, QED 0.78
Compound (SMILES): CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)[C@H]1CCc2c(F)ccc(O)c2C1.Cl
InChIKey: NAMZUISJNPBUQR-FYZYNONXSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against rat hippocampal 5-hydroxytryptamine 1A (5-HT1A) receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 444.59, ALogP 4.59, HBA 4, HBD 1, PSA 60.85, QED 0.47
Compound (SMILES): CN(c1ccccc1)c1[nH]cnc2nncc1-2.Cl
InChIKey: QELDDXQMWAASRE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antagonism towards Epidermal growth factor receptor
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 225.25, ALogP 2.07, HBA 4, HBD 1, PSA 57.7, QED 0.72
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2ccccc2Cl)c1.Cl
InChIKey: CXXBMAFELCEVPX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 71.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 287.79, ALogP 4.39, HBA 1, HBD 2, PSA 39.12, QED 0.65
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(C)c(COc3cccc4ccc(C)nc34)c2C)cn1.Cl.Cl
InChIKey: HCZAPOKHEXUJRD-LPMXOWGUSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 551.65, ALogP 4.29, HBA 6, HBD 2, PSA 113.52, QED 0.3
Compound (SMILES): Cl.Clc1ccc(C(c2ccncc2)c2ccc(Cl)cc2)cc1
InChIKey: ZPCKUEFOBAOIGO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 314.22, ALogP 5.57, HBA 1, HBD 0, PSA 12.89, QED 0.62
Compound (SMILES): CN(C)CCCCCCCCNc1c2c(nc3ccccc13)CCCC2.Cl
InChIKey: DMTWIIKNGUUXRG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase activity in rat cerebral cortex homogenate, in the presence of a specific butyrylcholinesterase (BChE) inhibitor; ethopropazine
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 353.55, ALogP 5.43, HBA 3, HBD 1, PSA 28.16, QED 0.58
Compound (SMILES): CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)[C@@H]1CCc2c(F)ccc(OC)c2C1.Cl
InChIKey: CNFAQYMUXZNLGK-VEIFNGETSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against rat hippocampal 5-hydroxytryptamine 1A (5-HT1A) receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 458.62, ALogP 4.89, HBA 4, HBD 0, PSA 49.85, QED 0.39
Compound (SMILES): Cl.Fc1ccc(OCC2CCN(CC3CC3)CC2)cc1F
InChIKey: ZAYAOFOMZMEPPM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 281.35, ALogP 3.47, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CN(C)CCCCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2.Cl
InChIKey: VJTDQHPWJJDXRP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase activity in rat cerebral cortex homogenate, in the presence of a specific butyrylcholinesterase (BChE) inhibitor; ethopropazine
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 409.66, ALogP 6.99, HBA 3, HBD 1, PSA 28.16, QED 0.34
Compound (SMILES): CCc1cccc(NC(=N)N(C)c2cc(Cl)ccc2Cl)c1.Cl
InChIKey: VTVYSSBXLONZKN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 322.24, ALogP 5.04, HBA 1, HBD 2, PSA 39.12, QED 0.61
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(C(=O)NC)c(COc3cccc4ccc(C)nc34)c2C(=O)NC)cn1.Cl.Cl
InChIKey: RNVQIXPNRNDWIN-RPVSWQTKSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of the specific binding of [3H]BK to Bradykinin receptor B2 in guinea pig ileum membrane preparations
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 637.7, ALogP 2.39, HBA 8, HBD 4, PSA 171.72, QED 0.18
Compound (SMILES): C=CCN1CCc2c(cc(O)c(O)c2C)C(c2ccc(O)cc2)C1.Cl
InChIKey: QQKLGXWZFLCGEI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Dopamine receptor D2 agonist activity was determined for inhibition of the constrictor response to electrical stimulation in an isolated perfused rabbit ear artery preparation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.41, ALogP 3.29, HBA 4, HBD 3, PSA 63.93, QED 0.6
Compound (SMILES): CC(=O)NCC(=O)N(C)c1ccc(Cl)c(COc2cccn3c(Br)c(C)nc23)c1Cl.Cl
InChIKey: VYUVEYJYSVWATD-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 514.21, ALogP 4.39, HBA 5, HBD 1, PSA 75.94, QED 0.53
Compound (SMILES): COc1ccc(C(O)CC2CCN(Cc3ccccc3)CC2)cc1.Cl
InChIKey: GSZMZUHQPINTSB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 325.45, ALogP 4.03, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): Cl.OC(CC1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1
InChIKey: DAUQYWMLDDHQOT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 313.42, ALogP 4.16, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)Nc5ccncc5)cc4)c3Cl)c2n1.Cl.Cl
InChIKey: PPELBCLJAHOUFC-CBNWXSEKSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 654.55, ALogP 6.87, HBA 6, HBD 2, PSA 113.52, QED 0.16
Compound (SMILES): CC(C)(C)c1ccc(COCCC2CCN(Cc3ccccc3)CC2)cc1.Cl
InChIKey: LWRNFVVPYJTEPF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 365.56, ALogP 5.8, HBA 2, HBD 0, PSA 12.47, QED 0.57
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2cccc(Cl)c2Cl)c1.Cl
InChIKey: OCYLXJDYNMTDBB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 322.24, ALogP 5.04, HBA 1, HBD 2, PSA 39.12, QED 0.61
Compound (SMILES): CN(C)CCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2.Cl
InChIKey: OEUXHEQHZAKEDL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase activity in rat cerebral cortex homogenate, in the presence of a specific butyrylcholinesterase (BChE) inhibitor; ethopropazine
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 381.61, ALogP 6.21, HBA 3, HBD 1, PSA 28.16, QED 0.44
Compound (SMILES): Cl.N#CC(c1cccnc1)N1CCN(C(=O)Cc2c[nH]c3ccccc23)CC1
InChIKey: VUPXNNJYMVSHPF-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 359.43, ALogP 2.51, HBA 4, HBD 1, PSA 76.02, QED 0.78
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@H](C)NC(=O)[C@@H]3CNCC[C@H]3c3ccccc3)c2=O)cc1.Cl
InChIKey: AJGOIOKVJLEJPW-YSMJVFGRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Concentration required to inhibit binding of [125I]-NDP-alpha-MSH from membranes prepared from CHO cells expressing human melanocortin subtype-4-receptor (MC4R)
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 603.19, ALogP 5.88, HBA 7, HBD 2, PSA 85.25, QED 0.24
Compound (SMILES): COC(=O)c1ccc(CN2CCC(COCc3ccc(F)cc3)CC2)cc1.Cl
InChIKey: CUSWXDVRJPXMSE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 371.45, ALogP 4.04, HBA 4, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): Cl.c1ccc(OCC2CCN(CC3CC3)CC2)nc1
InChIKey: SFZWCJIWHRPUPF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 246.35, ALogP 2.58, HBA 3, HBD 0, PSA 25.36, QED 0.8
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC.Cl
InChIKey: WDJDYIUSDDVWKB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Displacement of [125I]4-(3-iodoanilino)-6,7-dimethoxyquinazoline from EGFR tyrosine kinase in human A431 cell membranes
Measurement: IC50 = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 315.76, ALogP 4.04, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2cc(Cl)cc(C(F)(F)F)c2Cl)c1.Cl
InChIKey: JBRYWNKWCVXMJL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 390.24, ALogP 6.06, HBA 1, HBD 2, PSA 39.12, QED 0.49
Compound (SMILES): COc1cc2ncnc(N(C)c3cccc(Cl)c3)c2cc1OC.Cl
InChIKey: HJAAVYKVKNFYNJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antagonism towards Epidermal growth factor receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 329.79, ALogP 4.07, HBA 5, HBD 0, PSA 47.48, QED 0.72
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)CN(CCCOc1ccc3c(=O)c4ccccc4oc3c1)CC2.Cl
InChIKey: PBZSXMKNXJMAQI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human erythrocyte Acetylcholinesterase.
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 458.51, ALogP 4.49, HBA 6, HBD 1, PSA 81.01, QED 0.34
Compound (SMILES): Cl.NS(=O)(=O)c1cc(C(=O)c2ccc(CNCc3ccccc3)cc2)cs1
InChIKey: ASKLYVWFGMIFHI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 386.5, ALogP 2.92, HBA 5, HBD 2, PSA 89.26, QED 0.61
Compound (SMILES): CCCCNCc1ccc(C(=O)c2csc(S(N)(=O)=O)c2)cc1.Cl
InChIKey: LJXHMWIGKDGACE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 352.48, ALogP 2.52, HBA 5, HBD 2, PSA 89.26, QED 0.56
Compound (SMILES): Cc1cnc(N2CCNCC2)c2nccn12.Cl
InChIKey: MOOXXYYCYZXDPV-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding affinity at Alpha-2 adrenergic receptor in calf cerebral cortex homogenates by [3H]clonidine displacement.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 217.28, ALogP 0.45, HBA 5, HBD 1, PSA 45.46, QED 0.75
Compound (SMILES): Cl.O=C(O)CCCC(=O)c1ccc(OCCCc2c[nH]cn2)cc1
InChIKey: HSRSWPFIAKVSRF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect on histamine H3 receptors in vitro, on synaptosomes of rat cerebral cortex for the release of [3H]histamine
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 316.36, ALogP 2.86, HBA 4, HBD 2, PSA 92.28, QED 0.52
Compound (SMILES): CN(C)Cc1cc(C(=O)c2csc(S(N)(=O)=O)c2)ccc1O.Cl
InChIKey: FWMVNBKHOHXHBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 340.43, ALogP 1.39, HBA 6, HBD 2, PSA 100.7, QED 0.8
Compound (SMILES): CC1CN=C(N)C1.Cl
InChIKey: HAGVBOVZONYHRE-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cloned (from RNA) human inducible nitric oxide synthase (hiNOS)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 98.15, ALogP 0.38, HBA 2, HBD 1, PSA 38.38, QED 0.47
Compound (SMILES): Cl.c1cc(CN2CCCSCCSCCCNCC2)ccc1CN1CCCSCCSCCCNCC1
InChIKey: DOVOINLDCHJANK-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibitory activity against CX3C chemokine receptor 4-specific monoclonal antibody 12G5 (mAb-12G5) binding to human chemokinin receptor CXCR4 in lymphocytic SUP-T1 cells
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 571, ALogP 4.99, HBA 8, HBD 2, PSA 30.54, QED 0.52
Compound (SMILES): CC(C)(C)NCc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1.Cl
InChIKey: FFWJVTBREMLWSU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 388.54, ALogP 2.12, HBA 6, HBD 2, PSA 106.33, QED 0.82
Compound (SMILES): CC(C)CNCc1cccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)c1.Cl
InChIKey: WDDAEORZVGTBQA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 388.54, ALogP 1.97, HBA 6, HBD 2, PSA 106.33, QED 0.75
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(F)cccc2C1.Cl
InChIKey: AOIARMGFMNKUSF-PFEQFJNWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against rat hippocampal 5-hydroxytryptamine 1A (5-HT1A) receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 249.37, ALogP 3.81, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(F)ccc(-c3ccco3)c2C1.Cl
InChIKey: FUOCQMOCUOMIIP-XFULWGLBSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against rat hippocampal 5-hydroxytryptamine 1A (5-HT1A) receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 88.9 nM (pChEMBL 7.050000190734863)
Descriptors: MW 315.43, ALogP 5.07, HBA 2, HBD 0, PSA 16.38, QED 0.74
Compound (SMILES): Cl.N=C(N)N1CCC[C@@H](CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NS(=O)(=O)c2ccc3ccccc3c2)C1
InChIKey: HVLSJACRSUDQQE-ZSLVVFSXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity by measuring the inhibition of human thrombin
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 532.67, ALogP 2.93, HBA 4, HBD 5, PSA 144.17, QED 0.18
Compound (SMILES): Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Nc4ccccc4)c3Cl)cccn2c1Br.Cl
InChIKey: YJKKRIRSLNQVII-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [3H]BK at 0.06 nM to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 591.29, ALogP 6.08, HBA 5, HBD 2, PSA 87.97, QED 0.27
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2ccccc2C(C)C)c1.Cl
InChIKey: FMTBUTPPJWKSNA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 295.43, ALogP 4.86, HBA 1, HBD 2, PSA 39.12, QED 0.62
Compound (SMILES): CCC(N)Cc1ccc(OC)c(OCCc2ccccc2)c1.Cl
InChIKey: CAXJBSWQMXBDIS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity at Sigma opioid receptors on guinea pig brain membranes by [3H]3-PPP displacement.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 299.41, ALogP 3.6, HBA 3, HBD 1, PSA 44.48, QED 0.81
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(NC(=O)c5ccncc5)nc4)c3Cl)c2n1.Cl.Cl.Cl
InChIKey: SLBQSIFRAAEDMQ-YKWNPSABSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 655.54, ALogP 6.26, HBA 7, HBD 2, PSA 126.41, QED 0.17
Compound (SMILES): CCN(CC)Cc1cc(S(=O)(=O)c2coc(S(N)(=O)=O)c2)ccc1O.Cl
InChIKey: YJQJMFDMVCAOJE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 388.47, ALogP 1.31, HBA 7, HBD 2, PSA 130.91, QED 0.73
Compound (SMILES): CCc1cnc2c(N3CCNCC3)nccn12.Cl
InChIKey: GGOHHNFWYIGOBB-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding affinity at Alpha-2 adrenergic receptor in calf cerebral cortex homogenates by [3H]clonidine displacement.
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 231.3, ALogP 0.7, HBA 5, HBD 1, PSA 45.46, QED 0.83
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCCCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1.Cl
InChIKey: LQGCOIVXTVLRME-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human erythrocyte Acetylcholinesterase.
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 516.64, ALogP 6.52, HBA 6, HBD 1, PSA 81.01, QED 0.16
Compound (SMILES): CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)[C@@H]1CCc2c(F)ccc(-c3ccco3)c2C1.Cl
InChIKey: GQZYHODSCUIKGR-VZYDHVRKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against rat hippocampal 5-hydroxytryptamine 1A (5-HT1A) receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 494.65, ALogP 6.14, HBA 4, HBD 0, PSA 53.76, QED 0.31
Compound (SMILES): Cl.Clc1cnc2c(N3CCNCC3)nccn12
InChIKey: MUMNWTDJUBAXIX-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding affinity at Alpha-2 adrenergic receptor in calf cerebral cortex homogenates by [3H]clonidine displacement.
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 237.69, ALogP 0.79, HBA 5, HBD 1, PSA 45.46, QED 0.8
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCOc2ccccc2)c1.Cl
InChIKey: JVMWBZNMKNRAKZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human erythrocyte Acetylcholinesterase.
Measurement: IC50 = 79.6 nM (pChEMBL 7.099999904632568)
Descriptors: MW 328.41, ALogP 3.31, HBA 4, HBD 1, PSA 50.8, QED 0.76
Compound (SMILES): Cl.N=C(N)N1CCCC(CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc3ccccc3c2)C1
InChIKey: MMCCMGUXUMXPLP-GKZDDVGUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity by measuring the inhibition of human thrombin
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 493.63, ALogP 2.45, HBA 4, HBD 4, PSA 128.38, QED 0.28
Compound (SMILES): Cl.N=C(N)N1CCCC(CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCOCC2)C1
InChIKey: BOTMTOGCESAVRG-KJIPLLCSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity by measuring the inhibition of human thrombin
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 530.65, ALogP 0.46, HBA 6, HBD 4, PSA 157.92, QED 0.29
Compound (SMILES): CC(=O)Nc1ccc(C[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)NCC2CCCN(C(=N)N)C2)cc1.Cl
InChIKey: LHQIZYOETMQJDU-IZXOHAHPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity by measuring the inhibition of human thrombin
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 550.69, ALogP 2.41, HBA 5, HBD 5, PSA 157.48, QED 0.2
Compound (SMILES): CCc1cccc(NC(=N)Nc2ccc(Cl)cc2Cl)c1.Cl
InChIKey: LNWOHYDRTJZSCL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 308.21, ALogP 5.01, HBA 1, HBD 3, PSA 47.91, QED 0.55
Compound (SMILES): Cc1cn2c(C)cnc2c(N2CCNCC2)n1.Cl
InChIKey: WXDSTWDUFMNSIY-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding affinity at Alpha-2 adrenergic receptor in calf cerebral cortex homogenates by [3H]clonidine displacement.
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 231.3, ALogP 0.76, HBA 5, HBD 1, PSA 45.46, QED 0.79
Compound (SMILES): Cl.N=C(N)N1CCCC(CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCCC2)C1
InChIKey: GABHVXCZOGMISC-DYGXFQRLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity by measuring the inhibition of human thrombin
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 556.73, ALogP 2.39, HBA 5, HBD 4, PSA 148.69, QED 0.29
Compound (SMILES): CCCCNCc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1.Cl
InChIKey: AGAZNRIDRCBWFG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 388.54, ALogP 2.12, HBA 6, HBD 2, PSA 106.33, QED 0.67
Compound (SMILES): Cl.Oc1ccc2c(c1O)-c1cccc3c1[C@@H](C2)N(CC(F)(F)C(F)(F)F)CC3
InChIKey: NPHXFGHJWTUJMQ-BTQNPOSSSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Dopamine receptor D1 affinity was tested in vitro against corpus striatum from rat brain membranes
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 385.33, ALogP 4.42, HBA 3, HBD 2, PSA 43.7, QED 0.59
Compound (SMILES): CCOC(=O)CN(Cc1ccccc1)C(=O)[C@H](CC(=O)NC[C@@H]1CCCN(C(=N)N)C1)NS(=O)(=O)c1ccc2ccccc2c1.Cl
InChIKey: JTWLZCTZFMVEGR-JOFLZTHPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity by measuring the inhibition of human thrombin
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 636.78, ALogP 2.19, HBA 7, HBD 4, PSA 174.99, QED 0.13
Compound (SMILES): CCCCN(CC(=O)OCC)C(=O)[C@H](CC(=O)NC[C@@H]1CCCN(C(=N)N)C1)NS(=O)(=O)c1ccc2ccccc2c1.Cl
InChIKey: QNWRLSADFXJZQJ-OWEKSZQWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity by measuring the inhibition of human thrombin
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 602.76, ALogP 1.79, HBA 7, HBD 4, PSA 174.99, QED 0.14
Compound (SMILES): CN1CCN(Cc2ccccc2S(=O)(=O)c2csc(S(N)(=O)=O)c2)CC1.Cl
InChIKey: DJARWLFZMGMAQD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 415.56, ALogP 0.98, HBA 7, HBD 1, PSA 100.78, QED 0.78
Compound (SMILES): CC(C)CN(C)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1O.Cl
InChIKey: MHBAUFMFEQXPCH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 418.56, ALogP 2.02, HBA 7, HBD 2, PSA 117.77, QED 0.71
Compound (SMILES): Br.CC(=O)O.Clc1cc2nc(c1)CNCCCN(Cc1ccc(CN3CCCNCc4cc(Cl)cc(n4)CNCCC3)cc1)CCCNC2
InChIKey: XAFAFIDFJLMEMK-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibitory activity against CX3C chemokine receptor 4-specific monoclonal antibody 12G5 (mAb-12G5) binding to human chemokinin receptor CXCR4 in lymphocytic SUP-T1 cells
Measurement: IC50 = 5737 nM (pChEMBL 5.239999771118164)
Descriptors: MW 639.72, ALogP 4.73, HBA 8, HBD 4, PSA 80.38, QED 0.33
Compound (SMILES): Cl.N=C(N)N1CCC[C@H](CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NS(=O)(=O)c2ccc3ccccc3c2)C1
InChIKey: HVLSJACRSUDQQE-PHLHIMCBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity by measuring the inhibition of human thrombin
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 532.67, ALogP 2.93, HBA 4, HBD 5, PSA 144.17, QED 0.18
Compound (SMILES): CC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.Cl
InChIKey: RJGFYDAIAYFTCT-WEMUQIOZSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: In vitro inhibition of human Tryptase beta.
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 446.53, ALogP 0, HBA 7, HBD 4, PSA 164, QED 0.19
Compound (SMILES): CNCc1ccc(C(=O)c2csc(S(N)(=O)=O)c2)cc1.Cl
InChIKey: CHUFPYKTZKSLIM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 310.4, ALogP 1.35, HBA 5, HBD 2, PSA 89.26, QED 0.82
Compound (SMILES): CCCNC(CCC(C)C)Cc1ccc(OC)c(OCCc2ccccc2)c1.Cl
InChIKey: KEDKERZKVKPTFS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity at Sigma opioid receptors on guinea pig brain membranes by [3H]3-PPP displacement.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 383.58, ALogP 5.66, HBA 3, HBD 1, PSA 30.49, QED 0.48
Compound (SMILES): CN(C)Cc1cc(S(=O)(=O)c2coc(S(N)(=O)=O)c2)ccc1O.Cl
InChIKey: CLGCSJTXPUOWIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 360.41, ALogP 0.53, HBA 7, HBD 2, PSA 130.91, QED 0.79
Compound (SMILES): Cl.NCCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: LPTJMCBYFKBHCS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase activity in rat cerebral cortex homogenate, in the presence of a specific butyrylcholinesterase (BChE) inhibitor; ethopropazine
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 353.55, ALogP 5.61, HBA 3, HBD 2, PSA 50.94, QED 0.52
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2cc(CC)cc(SC)c2Br)c1.Cl
InChIKey: SBAFPYCCHUMXKU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 406.39, ALogP 5.78, HBA 2, HBD 2, PSA 39.12, QED 0.38
Compound (SMILES): Br.Oc1cc2nc(c1)CNCCCN(Cc1ccc(CN3CCCNCc4cc(O)cc(n4)CNCCC3)cc1)CCCNC2
InChIKey: UWJYGJVVARZOQS-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibitory activity against CX3C chemokine receptor 4-specific monoclonal antibody 12G5 (mAb-12G5) binding to human chemokinin receptor CXCR4 in lymphocytic SUP-T1 cells
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 602.83, ALogP 2.84, HBA 10, HBD 6, PSA 120.84, QED 0.27
Compound (SMILES): CC(=O)Nc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Br)c(C)nc34)c2Cl)cn1.Cl.Cl
InChIKey: BMCGLVCNVUMJNU-FCVAESPPSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [3H]BK at 0.06 nM to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 660.36, ALogP 5.44, HBA 7, HBD 2, PSA 117.93, QED 0.23
Compound (SMILES): CCCCC(Cc1ccc(OC)c(OCCc2ccccc2)c1)NCCC.Cl
InChIKey: KXZQLAXSOPBSRP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity at Sigma opioid receptor type 2 on guinea pig brain membranes by [3H]DTG displacement in the presence of [3H]pentazocine.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 369.55, ALogP 5.42, HBA 3, HBD 1, PSA 30.49, QED 0.51
Compound (SMILES): Cl.O=C(O)C1=CCCN(CCOCCC(c2ccccc2)c2ccccc2)C1
InChIKey: RJPBLECRLJTOOD-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake in rat synaptosomes
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 365.47, ALogP 3.94, HBA 3, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): COc1ccc2c(c1)OC(CNCCCOc1cccc(N)c1)CC2.Cl
InChIKey: JSTYZJNYUIIGMY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 342.44, ALogP 3.03, HBA 5, HBD 2, PSA 65.74, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(C[C@@H](NS(=O)(=O)c3ccc4ccccc4c3)C(=O)NCC3CCCN(C(=N)N)C3)cc2)cc1.Cl
InChIKey: YXAJFJWFKVNPNC-VOLVODMDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity by measuring the inhibition of human thrombin
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 662.84, ALogP 3.56, HBA 6, HBD 5, PSA 174.55, QED 0.12
Compound (SMILES): COc1ccc(CC(C)N)cc1OCCc1ccccc1.Cl
InChIKey: SMYRPLVFXHDOHP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity at Sigma opioid receptors on guinea pig brain membranes by [3H]3-PPP displacement.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 285.39, ALogP 3.21, HBA 3, HBD 1, PSA 44.48, QED 0.85
Compound (SMILES): CCOC(=O)CCCn1cnc2cc(OC)c(OC)c(N)c2c1=O.Cl
InChIKey: MWHOSCCXIHDUCG-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: The compound was tested in vitro for inhibitory activity against Tumor necrosis factor alpha from human PMBC cell line by ELISA test.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 335.36, ALogP 1.34, HBA 8, HBD 1, PSA 105.67, QED 0.6
Compound (SMILES): CN1CCN(Cc2ccc(C(=O)c3csc(S(N)(=O)=O)c3)cc2)CC1.Cl
InChIKey: PYJWZUIWMXTDEO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 379.51, ALogP 1.37, HBA 6, HBD 1, PSA 83.71, QED 0.79
Compound (SMILES): Cc1ncccc1C(=O)NCc1cc(Br)cc2nc(O)c(O)nc12.Cl
InChIKey: UNYKALKCCJJPNE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding assay for the displacement of [3H]MDL-105519 from the glycine-site of NMDA receptors
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 389.21, ALogP 2.44, HBA 6, HBD 3, PSA 108.23, QED 0.64
Compound (SMILES): CCc1cccc(NC(=N)Nc2ccccc2C(C)C)c1.Cl
InChIKey: VYJRFJZIUSQBPI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 281.4, ALogP 4.83, HBA 1, HBD 3, PSA 47.91, QED 0.55
Compound (SMILES): Cl.O=C(O)[C@@H]1CCCN(CCCCN(c2ccccc2)c2ccccc2)C1
InChIKey: BAULUUAPPLDMEG-FSRHSHDFSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake in rat synaptosomes
Measurement: IC50 = 2608 nM (pChEMBL 5.579999923706055)
Descriptors: MW 352.48, ALogP 4.4, HBA 3, HBD 1, PSA 43.78, QED 0.72
Compound (SMILES): Br.CC(C)(C)c1ccc(C(=O)CC2CCN(CC3CC3)CC2)cc1.O
InChIKey: JFDIJNQUVUVUIN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 313.49, ALogP 4.68, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): Cl.Oc1ccc2c(c1O)-c1cccc3c1[C@@H](C2)NCC3
InChIKey: POIHJFVPVYHGMS-UTONKHPSSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Dopamine receptor D1 affinity was tested in vitro against corpus striatum from rat brain membranes
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 253.3, ALogP 2.51, HBA 3, HBD 3, PSA 52.49, QED 0.63