lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1ncc(Cc2csc(CCO)c2C)c(N)n1
InChIKey: ICBBIEGXLGPMJC-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of apo-transketolase by coupled TPPK/Apo-TK enzymatic assay
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 306.39, ALogP 1.51, HBA 6, HBD 3, PSA 101.13, QED 0.78
Compound (SMILES): Cc1ccc(Oc2ccc(Nc3ncnc4[nH]nc(OCCN5CCC(O)CC5)c34)cc2C)cn1
InChIKey: LYCPWHYCBIEJPN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erB2 autophosphorylation in clone 24 cells
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 475.55, ALogP 3.74, HBA 9, HBD 3, PSA 121.31, QED 0.35
Compound (SMILES): Cc1cc(Nc2ncnc3[nH]nc(OCCN4CCC(O)CC4)c23)ccc1OCc1ccccn1
InChIKey: GYDNMCFYNSRRTC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erB2 autophosphorylation in clone 24 cells
Measurement: IC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 475.55, ALogP 3.21, HBA 9, HBD 3, PSA 121.31, QED 0.33
Compound (SMILES): CN(c1cccn(O)c1=O)S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: HAPYOOOJPQOLHH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 406.85, ALogP 3.36, HBA 6, HBD 1, PSA 88.84, QED 0.66
Compound (SMILES): CN(C)C[C@H]1CCCC[C@]1(OCCO)c1cccc(O)c1
InChIKey: CWHLGCRIEMGRGS-WBVHZDCISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET mediated norepinephrine uptake
Measurement: IC50 = 5948 nM (pChEMBL 5.230000019073486)
Descriptors: MW 293.41, ALogP 2.35, HBA 4, HBD 2, PSA 52.93, QED 0.85
Compound (SMILES): Oc1cc(O)c2cc(O)c(-c3ccc(O)c(O)c3)[o+]c2c1
InChIKey: VEVZSMAEJFVWIL-UHFFFAOYSA-O
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to human LXRbeta-LBD by surface plasmon resonance
Measurement: Kd = 73200 nM (pChEMBL 4.130000114440918)
Descriptors: MW 287.25, ALogP 2.91, HBA 5, HBD 5, PSA 112.45, QED 0.35
Compound (SMILES): Cc1ccc(Oc2ccc(Nc3ncnc4[nH]nc(OCCN5CCC(O)CC5)c34)cc2Cl)cn1
InChIKey: UWUFUUGZSOQBCY-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erB2 autophosphorylation in clone 24 cells
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 495.97, ALogP 4.08, HBA 9, HBD 3, PSA 121.31, QED 0.33
Compound (SMILES): Cc1cc(Nc2ncnc3[nH]nc(OCCN4CCC(O)CC4)c23)ccc1OCc1cccc(F)c1
InChIKey: RVSMZHTVMMGSFY-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erB2 autophosphorylation in clone 24 cells
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 492.56, ALogP 3.96, HBA 8, HBD 3, PSA 108.42, QED 0.32
Compound (SMILES): Cc1cc(=O)c(O)c(C(=O)NCc2ccc(-c3ccccc3)cc2)o1
InChIKey: ZSZOBVLJWIXXND-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 catalytic domain by fluorescent substrate assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 335.36, ALogP 3.25, HBA 4, HBD 2, PSA 79.54, QED 0.77
Compound (SMILES): CO[C@@H]1CN(C[C@H]2Cc3ccc(Br)cc3C2)CC[C@H]1n1c(C(C)(C)O)nc2cc(C)ccc21
InChIKey: NNGIOOYYOUWXAP-PISWEHOVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor
Measurement: EC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 512.49, ALogP 5.01, HBA 5, HBD 1, PSA 50.52, QED 0.52
Compound (SMILES): COc1cccc([C@@]2(OCCO)CCCC[C@@H]2CN(C)C)c1
InChIKey: CUCYIEARHKRHHK-AEFFLSMTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET mediated norepinephrine uptake
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.43, ALogP 2.65, HBA 4, HBD 1, PSA 41.93, QED 0.84
Compound (SMILES): Cc1ncc(Cc2csc(CCO)c2C)c(N)n1
InChIKey: HLBXMICRXICHJQ-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of apo-transketolase by coupled TPPK/Apo-TK enzymatic assay
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 263.37, ALogP 1.86, HBA 5, HBD 2, PSA 72.03, QED 0.88
Compound (SMILES): OC1CCN(CCOc2n[nH]c3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)CC1
InChIKey: ZXQYLBWEILBYIE-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erB2 autophosphorylation in clone 24 cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 512.97, ALogP 4.3, HBA 8, HBD 3, PSA 108.42, QED 0.3
Compound (SMILES): OC1CCN(CCOc2n[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1
InChIKey: OOWWSELYEWEGFH-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erB2 autophosphorylation in clone 24 cells
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 495.97, ALogP 3.56, HBA 9, HBD 3, PSA 121.31, QED 0.32
Compound (SMILES): Cc1cc(=O)c(O)c(C(=O)NCc2ccc(-c3ccc(C#N)cc3)cc2)o1
InChIKey: NAYVOTYJJPROOM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin)
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 360.37, ALogP 3.12, HBA 5, HBD 2, PSA 103.33, QED 0.74
Compound (SMILES): Nc1ncnc2oc(-c3cccnc3)c(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)c12
InChIKey: XFTFQOAUKKRYKT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 443.49, ALogP 4.33, HBA 7, HBD 2, PSA 124, QED 0.41
Compound (SMILES): CO[C@]1(c2cccc(C#N)c2)CCCC[C@@H]1CN(C)C
InChIKey: PEFNNJLMNBFNNG-SJORKVTESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET mediated norepinephrine uptake
Measurement: IC50 = 4495 nM (pChEMBL 5.349999904632568)
Descriptors: MW 272.39, ALogP 3.15, HBA 3, HBD 0, PSA 36.26, QED 0.84
Compound (SMILES): Cc1nnc(C(C)C)n1[C@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
InChIKey: GSNHKUDZZFZSJB-QUMGSSFMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against CCR5 receptor in human TZM-bl cells assessed as inhibition of HIV-1 MGC26-induced cell-cell fusion between viral envelope protein expressing human HEK293 cells to TZM-bl cells after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 513.68, ALogP 5.95, HBA 5, HBD 1, PSA 63.05, QED 0.47
Compound (SMILES): COCCn1cc(-c2cccc(F)c2F)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O
InChIKey: HDSIIFGJFJZGPL-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CL receptor /RAMP1 assessed as inhibition of cAMP accumulation in presence of 50% human serum by cell based assay
Measurement: IC50 = 1004 nM (pChEMBL 6)
Descriptors: MW 524.53, ALogP 3.35, HBA 7, HBD 2, PSA 114.25, QED 0.4
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2ccccc2)nc2[nH]c(=O)sc12
InChIKey: ZZAOLDVNKJEEFU-SECBINFHSA-N
Target: CX3C chemokine receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49238
Assay: Displacement of [125I]-CX3CL1 from human CX3CR1 transfected in HEK293 cells after 24 hrs by scintillation counting analysis
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 348.45, ALogP 2.46, HBA 7, HBD 3, PSA 90.9, QED 0.47
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](S)CCc1ccccc1
InChIKey: SMBDWEURJAAOAQ-GOTSBHOMSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP by fluorescence assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 419.55, ALogP 4.4, HBA 3, HBD 3, PSA 66.4, QED 0.45
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](S)Cc1ccc2ccccc2c1
InChIKey: UVFBPEBPXILYRM-UIOOFZCWSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP by fluorescence assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 455.58, ALogP 5.16, HBA 3, HBD 3, PSA 66.4, QED 0.32
Compound (SMILES): CO[C@@H]1CN(C[C@H]2Cc3ccc(Br)cc3C2)CC[C@H]1n1c(C)nc2cc(C)ccc21
InChIKey: MFKHVNDQMBWBBI-PISWEHOVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 by cAMP assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 468.44, ALogP 5.09, HBA 4, HBD 0, PSA 30.29, QED 0.53
Compound (SMILES): COc1c(OCCF)cccc1C(O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: QCFZUTYIUYQTPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of human cloned 5-HT2C receptor by competitive binding experiment
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 405.49, ALogP 4.17, HBA 4, HBD 1, PSA 41.93, QED 0.68
Compound (SMILES): COCCn1cc(-c2ccc(O)cc2)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O
InChIKey: LONQIKJTQZJXGV-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CL receptor /RAMP1 assessed as inhibition of cAMP accumulation in presence of 50% human serum by cell based assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 504.55, ALogP 2.77, HBA 8, HBD 3, PSA 134.48, QED 0.37
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(Cl)c2F)nc2[nH]c(=O)sc12
InChIKey: KHTUORKUWBDRBX-SSDOTTSWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: PDSP Secondary Binding target: SLC6A2 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 400.89, ALogP 3.26, HBA 7, HBD 3, PSA 90.9, QED 0.43
Compound (SMILES): CC(C)(C)C[C@H](S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: LZDVGHOBYFYGHX-OALUTQOASA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP by fluorescence assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 385.53, ALogP 4.2, HBA 3, HBD 3, PSA 66.4, QED 0.63
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](S)CC1CCCCC1
InChIKey: DQYQHPUASSQDSB-VXKWHMMOSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP by fluorescence assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 411.57, ALogP 4.73, HBA 3, HBD 3, PSA 66.4, QED 0.55
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](S)c1ccccc1
InChIKey: ZOFFBAOTPKMRBJ-SFTDATJTSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP by fluorescence assay
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 391.49, ALogP 4.14, HBA 3, HBD 3, PSA 66.4, QED 0.53
Compound (SMILES): CC(C)C[C@H](S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: GNCWXHHRBZYERE-OALUTQOASA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP by fluorescence assay
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 371.5, ALogP 3.81, HBA 3, HBD 3, PSA 66.4, QED 0.62
Compound (SMILES): CN(C)C[C@H]1CCCC[C@]1(OCC1CC1)c1cccc(O)c1
InChIKey: QEDLIMYVQKJVCR-MJGOQNOKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET mediated norepinephrine uptake
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.45, ALogP 3.77, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): COc1ccc(CC(=O)NC(N/C(=N/C#N)Nc2cccc3ncccc23)C(C)(C)C)cc1OC
InChIKey: PUHSRMSFDASMAE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human THP1 cells assessed as inhibition of BzATP-induced IL1-beta release by enzyme-linked immunosorbent assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 474.57, ALogP 3.82, HBA 6, HBD 3, PSA 120.66, QED 0.21
Compound (SMILES): COCCn1cc(-c2ccn[nH]2)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O
InChIKey: GYGWNQAEMBWBRJ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CL receptor /RAMP1 assessed as inhibition of cAMP accumulation in presence of 50% human serum by cell based assay
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 478.51, ALogP 1.79, HBA 8, HBD 3, PSA 142.93, QED 0.39
Compound (SMILES): CCCCSCC(=O)C(F)(F)F
InChIKey: PEBSSHOGFAFMQB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH after 5 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 200.22, ALogP 2.65, HBA 2, HBD 0, PSA 17.07, QED 0.63
Compound (SMILES): C[C@H](C[C@@H](O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cc(-c2ccon2)cc(-c2ccon2)c1
InChIKey: KZYSQAFJXXLUSQ-MRFDPFKHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 533.6, ALogP 5.31, HBA 7, HBD 3, PSA 116.66, QED 0.27
Compound (SMILES): CC(=O)c1cc(NC(=O)N[C@H](C)CCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(C(C)=O)c1
InChIKey: YMMAHNYFXNAREN-GCJKJVERSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 467.59, ALogP 5.09, HBA 4, HBD 2, PSA 78.51, QED 0.5
Compound (SMILES): C[C@H](CCN1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cc(-c2nnnn2C)cc(C(C)(C)C(=O)O)c1
InChIKey: HJYDRMMVPRLQMJ-CTNGQTDRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 551.67, ALogP 4.23, HBA 7, HBD 3, PSA 125.27, QED 0.34
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3c(Cl)cc(Cl)cc3Cl)CC2)CC1
InChIKey: IEMSLTPIYQZIGD-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from human recombinant adrenergic Alpha-1B receptor
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 539.94, ALogP 6.69, HBA 4, HBD 2, PSA 56.84, QED 0.43
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)NCc3cccc(F)c3)CC2)CC1
InChIKey: QJFXDZVKRFQGQF-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from human recombinant adrenergic Alpha-1B receptor
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 468.62, ALogP 4.55, HBA 4, HBD 2, PSA 56.84, QED 0.63
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: GIYCAHCPFIZYMQ-LADGPHEKSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity to MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 462.55, ALogP 3.07, HBA 6, HBD 3, PSA 103.79, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc3cccnc23)c([N+](=O)[O-])c1
InChIKey: RDTYRMMBLYMRPW-UHFFFAOYSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of TNF-alpha-stimulated human NF-kappaB p65 RelA subunit nuclear translocation in HUVEC
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 343.36, ALogP 3.25, HBA 5, HBD 1, PSA 102.2, QED 0.58
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: MUYREESVDCFSSL-RBBKRZOGSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity to MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 434.5, ALogP 2.29, HBA 6, HBD 3, PSA 103.79, QED 0.41
Compound (SMILES): Cn1nnnc1-c1cc(NC(=O)NCCCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(C(C)(C)C(=O)O)c1
InChIKey: OMYKGVIQNBTKOU-FQEVSTJZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 537.64, ALogP 3.84, HBA 7, HBD 3, PSA 125.27, QED 0.34
Compound (SMILES): CC(C)c1cc(NC(=O)NCCCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1
InChIKey: JHSQADBOQIOZCJ-NRFANRHFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 493.63, ALogP 4.61, HBA 6, HBD 2, PSA 87.97, QED 0.43
Compound (SMILES): CC(C)c1cc(NC(=O)N[C@H](C)CCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1
InChIKey: CAFBEDWUSCRFBS-IRLDBZIGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 507.66, ALogP 4.99, HBA 6, HBD 2, PSA 87.97, QED 0.43
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3c(Cl)cccc3Cl)CC2)CC1
InChIKey: ZWNBANLWZZXEKO-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from human recombinant adrenergic Alpha-1B receptor
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 505.49, ALogP 6.04, HBA 4, HBD 2, PSA 56.84, QED 0.5
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(=O)OC(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: BEMAWHUATSKVDF-LADGPHEKSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity to MMP9
Measurement: Ki = 1851 nM (pChEMBL 5.730000019073486)
Descriptors: MW 506.56, ALogP 3.2, HBA 7, HBD 3, PSA 130.09, QED 0.33
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3ccc(F)c(F)c3)CC2)CC1
InChIKey: PIKIDBPDYRQPFX-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from human recombinant adrenergic Alpha-1B receptor
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 472.58, ALogP 5.01, HBA 4, HBD 2, PSA 56.84, QED 0.62
Compound (SMILES): COC(=O)N1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: TTZQPUPTVJAEIJ-RBBKRZOGSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity to MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 478.51, ALogP 2.42, HBA 7, HBD 3, PSA 130.09, QED 0.37
Compound (SMILES): Cc1ccc2cccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)c2n1
InChIKey: CGNPJXAKYVYRST-UHFFFAOYSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of TNF-alpha-stimulated human NF-kappaB p65 RelA subunit nuclear translocation in HUVEC
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 343.36, ALogP 3.25, HBA 5, HBD 1, PSA 102.2, QED 0.58
Compound (SMILES): Cc1ccc2cccc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])c2n1
InChIKey: YMHFQDFREPFUMV-UHFFFAOYSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of TNF-alpha-stimulated human NF-kappaB p65 RelA subunit nuclear translocation in HUVEC
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 343.36, ALogP 3.25, HBA 5, HBD 1, PSA 102.2, QED 0.58
Compound (SMILES): CCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2CC(=O)/N=C(/N)NCCCO)cc1
InChIKey: FDBNUXAMAFEWOP-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 by FRET based peptide cleavage assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 468.99, ALogP 4.08, HBA 4, HBD 3, PSA 101.87, QED 0.24
Compound (SMILES): CCc1cc(NC(=O)N[C@H](C)CCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1
InChIKey: IQUQYZRIYXKKDB-KNQAVFIVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 493.63, ALogP 4.43, HBA 6, HBD 2, PSA 87.97, QED 0.46
Compound (SMILES): Cc1cc(NC(=O)N[C@H](C)CCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1
InChIKey: SPDRJYHRLHGQBR-CTNGQTDRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 479.6, ALogP 4.18, HBA 6, HBD 2, PSA 87.97, QED 0.51
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: ANDYBNKRXGVQGP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat SERT
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 448.39, ALogP 4.82, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(Cl)cc1
InChIKey: LUJLISGGFLGFKZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat SERT
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 413.95, ALogP 4.16, HBA 4, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3c(F)cccc3F)CC2)CC1
InChIKey: GRLCSEWTOACLTP-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from human recombinant adrenergic Alpha-1B receptor
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 472.58, ALogP 5.01, HBA 4, HBD 2, PSA 56.84, QED 0.62
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cccc2cccnc12
InChIKey: YCXUFEOBLVZNAP-UHFFFAOYSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of TNF-alpha-stimulated human NF-kappaB p65 RelA subunit nuclear translocation in HUVEC
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 329.34, ALogP 2.94, HBA 5, HBD 1, PSA 102.2, QED 0.59
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(=O)C(C)(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: OYFJDPJIGCMKKI-LADGPHEKSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity to MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 504.59, ALogP 3.23, HBA 6, HBD 3, PSA 120.86, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(=O)C(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: SVLPSGKSYVCBRQ-LADGPHEKSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity to MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 490.56, ALogP 2.84, HBA 6, HBD 3, PSA 120.86, QED 0.35
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(-c3ccnc4[nH]nc(N)c34)cc2)ccc1F
InChIKey: LYHDXABKNJMNEZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 376.4, ALogP 4.3, HBA 4, HBD 4, PSA 108.72, QED 0.43
Compound (SMILES): C[C@H](CCN1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cccc(-c2nnnn2C)c1
InChIKey: RRHZFCXDULLQHS-QUCCMNQESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 465.58, ALogP 3.87, HBA 6, HBD 2, PSA 87.97, QED 0.53
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(SC)c(C)c1
InChIKey: HASNZFFRDSPBMJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat SERT
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 439.63, ALogP 4.54, HBA 5, HBD 1, PSA 44.81, QED 0.64
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(SC)cc1
InChIKey: DGRXLTADUFHHBN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat SERT
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 425.6, ALogP 4.23, HBA 5, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3cc(F)ccc3F)CC2)CC1
InChIKey: NXJNUASOAQRPKJ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from human recombinant adrenergic Alpha-1B receptor
Measurement: Ki = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 472.58, ALogP 5.01, HBA 4, HBD 2, PSA 56.84, QED 0.62
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3ccc(F)cc3F)CC2)CC1
InChIKey: NIQWPNGICRVKCM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from human recombinant adrenergic Alpha-1B receptor
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 472.58, ALogP 5.01, HBA 4, HBD 2, PSA 56.84, QED 0.62
Compound (SMILES): O=S(=O)(Nc1cccc2cccnc12)c1ccccc1
InChIKey: FEBBZFJWAMUFPI-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 284.34, ALogP 3.04, HBA 3, HBD 1, PSA 59.06, QED 0.8
Compound (SMILES): CC(=O)N1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: DIZGMOHGYCJEBO-JTHBVZDNSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity to MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 462.51, ALogP 2.2, HBA 6, HBD 3, PSA 120.86, QED 0.38
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(S(C)(=O)=O)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: YURFZWNLXFKRFO-RBBKRZOGSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity to MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 498.56, ALogP 1.62, HBA 7, HBD 3, PSA 137.93, QED 0.33
Compound (SMILES): Nc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: DBXOMQJZSQLQED-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIT
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 430.37, ALogP 5.01, HBA 4, HBD 4, PSA 108.72, QED 0.34
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)NC1CCC(N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: AVIOZEGAUFSOTR-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from human recombinant adrenergic Alpha-1B receptor
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 501.07, ALogP 5.39, HBA 5, HBD 2, PSA 66.07, QED 0.53
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CC(F)(F)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: CYLJDKJSOJVUOS-PZJWPPBQSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity to MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 455.46, ALogP 3.77, HBA 5, HBD 3, PSA 100.55, QED 0.39
Compound (SMILES): CNCc1cc(N2CCCS2(=O)=O)ccc1Oc1ccc(Cl)cc1C
InChIKey: IDPUQOWVIAMLNB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 380.9, ALogP 3.7, HBA 4, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): CNCc1cc(NS(C)(=O)=O)ccc1Oc1ccc(Cl)cc1C
InChIKey: NTOHKBIOUPYUFZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 7250 nM (pChEMBL 5.139999866485596)
Descriptors: MW 354.86, ALogP 3.53, HBA 4, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): CC(C)CN(Cc1cc(Cl)ccc1C#N)[C@@H]1CCCN(C)C1
InChIKey: SLHBSTYTLCJYLO-GOSISDBHSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS activity in human DLD1 cells after 24 hrs
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 319.88, ALogP 3.76, HBA 3, HBD 0, PSA 30.27, QED 0.83
Compound (SMILES): CC(C)CN(Cc1cc(Cl)ccc1C#N)[C@H]1CCCN(C)C1
InChIKey: SLHBSTYTLCJYLO-SFHVURJKSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS activity in human DLD1 cells after 24 hrs
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 319.88, ALogP 3.76, HBA 3, HBD 0, PSA 30.27, QED 0.83
Compound (SMILES): CC(C)CN(Cc1cc(Cl)ccc1C#N)[C@H]1CCCNC1
InChIKey: VPPVMKGWSISMAW-KRWDZBQOSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS activity in human DLD1 cells after 24 hrs
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 305.85, ALogP 3.42, HBA 3, HBD 1, PSA 39.06, QED 0.91
Compound (SMILES): CC(C)CN(Cc1cc(Cl)ccc1C#N)[C@@H]1CCCNC1
InChIKey: VPPVMKGWSISMAW-QGZVFWFLSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS activity in human DLD1 cells after 24 hrs
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 305.85, ALogP 3.42, HBA 3, HBD 1, PSA 39.06, QED 0.91
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2cccc(Cl)c2)N(CCCN(C)C(=O)c2ccc(Oc3ccccc3)cc2)C(=O)N1
InChIKey: JZBVIDIUYCIRLX-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Antagonist activity at human alpha1H T-type calcium channel expressed in HEK293 cells by patch clamp technique
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 576.09, ALogP 6.59, HBA 5, HBD 1, PSA 88.18, QED 0.28
Compound (SMILES): COc1ccc(NC(=O)NC2CCC(N3CCN(c4ccccc4OC(C)C)CC3)CC2)c(OC)c1
InChIKey: HZACYYQCKLSFDB-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from human recombinant adrenergic Alpha-1B receptor
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 496.65, ALogP 4.75, HBA 6, HBD 2, PSA 75.3, QED 0.55
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3cccc(Cl)c3)CC2)CC1
InChIKey: MHMZJEYRSGRQHH-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from human recombinant adrenergic Alpha-1B receptor
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 471.05, ALogP 5.38, HBA 4, HBD 2, PSA 56.84, QED 0.59
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3C[C@@H](N(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: LSEJNPTVWWYHHK-NGYIFUPDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity to MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 462.55, ALogP 3.07, HBA 6, HBD 3, PSA 103.79, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)/C=C/C#N)cc1
InChIKey: DOEWDSDBFRHVAP-KRXBUXKQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 207.25, ALogP 1.81, HBA 3, HBD 0, PSA 57.93, QED 0.69
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3C[C@@H](O)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: BVFWOEMSVMBUTK-RBDMOPTHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity to MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 435.48, ALogP 2.5, HBA 6, HBD 4, PSA 120.78, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3C[C@H](O)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: BVFWOEMSVMBUTK-PIPMEXSNSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity to MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 435.48, ALogP 2.5, HBA 6, HBD 4, PSA 120.78, QED 0.35
Compound (SMILES): NC(N)=NC(=O)Cn1c(-c2ccccc2)ccc1C12CC3CC(CC(C3)C1)C2
InChIKey: FJIMRIOSHHZOSF-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 by FRET based peptide cleavage assay
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 376.5, ALogP 3.42, HBA 2, HBD 2, PSA 86.4, QED 0.63
Compound (SMILES): CNCc1cc(C(=O)NC)ccc1Oc1ccc(Cl)cc1C
InChIKey: IHBJHLUWGRKAPP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 318.8, ALogP 3.52, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): CNCc1cc(C(=O)N(C)C)ccc1Oc1ccc(Cl)cc1C
InChIKey: PCZHCTVLCPQAAL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 3751 nM (pChEMBL 5.429999828338623)
Descriptors: MW 332.83, ALogP 3.86, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CNCc1cc(C(N)=O)ccc1Oc1ccc(Cl)cc1C
InChIKey: VGUGGBCMZNBMLT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 3866 nM (pChEMBL 5.409999847412109)
Descriptors: MW 304.78, ALogP 3.26, HBA 3, HBD 2, PSA 64.35, QED 0.89
Compound (SMILES): CN(Cc1cc(Cl)ccc1C#N)C1CCNC1
InChIKey: JRLQHFJOFRKAKS-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in insect SF9 cells after 1 hr
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 249.75, ALogP 2.01, HBA 3, HBD 1, PSA 39.06, QED 0.89
Compound (SMILES): CN(Cc1cc(Cl)ccc1C#N)C1CCCNCC1
InChIKey: LBTJXQYJLDJPIH-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in insect SF9 cells after 1 hr
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 277.8, ALogP 2.79, HBA 3, HBD 1, PSA 39.06, QED 0.92
Compound (SMILES): CC(C)CN(Cc1cc(Cl)ccc1C#N)C1CCCNC1
InChIKey: VPPVMKGWSISMAW-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS activity in human DLD1 cells after 24 hrs
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 305.85, ALogP 3.42, HBA 3, HBD 1, PSA 39.06, QED 0.91
Compound (SMILES): CN(Cc1cc(Cl)ccc1C#N)C1CCCNC1
InChIKey: RDOMXRLTFIMTTK-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in insect SF9 cells after 1 hr
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 263.77, ALogP 2.4, HBA 3, HBD 1, PSA 39.06, QED 0.91
Compound (SMILES): COc1ccccc1NC(=O)NC1CCC(N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: MVVUJPWQKLPZEE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from human recombinant adrenergic Alpha-1B receptor
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 466.63, ALogP 4.74, HBA 5, HBD 2, PSA 66.07, QED 0.62
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CC(=O)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: QZMMDSUYRAUHCK-RBBKRZOGSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity to MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 433.46, ALogP 2.71, HBA 6, HBD 3, PSA 117.62, QED 0.41
Compound (SMILES): Nc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: LYHXSDWIWVVZPB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 412.38, ALogP 4.87, HBA 4, HBD 4, PSA 108.72, QED 0.38
Compound (SMILES): CNCc1cc(N2CCCS2(=O)=O)ccc1Oc1ccc(Cl)cc1Cl
InChIKey: YZHPFFVLNPTVQU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 1556 nM (pChEMBL 5.809999942779541)
Descriptors: MW 401.32, ALogP 4.05, HBA 4, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): CNCc1cc(C(=O)N(C)C)ccc1Oc1ccc(Cl)cc1Cl
InChIKey: RFJRYJRDVNGNCX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 353.25, ALogP 4.21, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): CNCc1cc(C#N)ccc1Oc1ccc(Cl)cc1Cl
InChIKey: GGDZOYZQDNYTKY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 2213 nM (pChEMBL 5.659999847412109)
Descriptors: MW 307.18, ALogP 4.38, HBA 3, HBD 1, PSA 45.05, QED 0.91
Compound (SMILES): CNCc1cc(C(N)=O)ccc1Oc1ccc(Cl)cc1Cl
InChIKey: HEBFKAQNVHADTH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 325.2, ALogP 3.6, HBA 3, HBD 2, PSA 64.35, QED 0.88
Compound (SMILES): CNCc1cc(C(=O)NC)ccc1Oc1ccc(Cl)cc1Cl
InChIKey: APWBVHFSBGGAAZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 1757 nM (pChEMBL 5.75)
Descriptors: MW 339.22, ALogP 3.86, HBA 3, HBD 2, PSA 50.36, QED 0.87
Compound (SMILES): C[C@H](C[C@@H](O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cccc(-c2nccn2C)c1
InChIKey: FLHWJOBAIDQWDE-FZOAFFARSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 479.6, ALogP 4.4, HBA 5, HBD 3, PSA 82.42, QED 0.45
Compound (SMILES): CC(C)CN(Cc1cc(Cl)ccc1C#N)C1CCNCC1
InChIKey: NNAPHEQBUZXQQK-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS activity in human DLD1 cells after 24 hrs
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 305.85, ALogP 3.42, HBA 3, HBD 1, PSA 39.06, QED 0.91
Compound (SMILES): N#Cc1ccc(Cl)cc1CN(CC1CC1)C1CCNCC1
InChIKey: SZGPIMTWJRXOAZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in insect SF9 cells after 1 hr
Measurement: IC50 = 748 nM (pChEMBL 6.130000114440918)
Descriptors: MW 303.84, ALogP 3.18, HBA 3, HBD 1, PSA 39.06, QED 0.91
Compound (SMILES): Nc1c(O)cccc1O
InChIKey: JEPCLNGRAIMPQV-UHFFFAOYSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal maltase
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 125.13, ALogP 0.68, HBA 3, HBD 3, PSA 66.48, QED 0.35
Compound (SMILES): Cc1ccc(Oc2ccc(Nc3ncnc4cccc(O[C@H](C)C(=O)N(C)CCO)c34)cc2C)cn1
InChIKey: RHKOFLSVENLYDP-LJQANCHMSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ebrB2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 487.56, ALogP 4.4, HBA 8, HBD 2, PSA 109.7, QED 0.36
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3ccccc3Cl)CC2)CC1
InChIKey: LHOVFJRBCVNIQC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from human recombinant adrenergic Alpha-1B receptor
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 471.05, ALogP 5.38, HBA 4, HBD 2, PSA 56.84, QED 0.59
Compound (SMILES): O=C1[C@H](CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)NCCCN1O
InChIKey: ISONEAYXNYSTJQ-KRWDZBQOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 964 nM (pChEMBL 6.019999980926514)
Descriptors: MW 376.43, ALogP 1.83, HBA 6, HBD 2, PSA 95.94, QED 0.77
Compound (SMILES): CNCc1cc(C(N)=O)ccc1Oc1ccc(Cl)cc1OC
InChIKey: VXYNDBOWMKXSIO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 320.78, ALogP 2.96, HBA 4, HBD 2, PSA 73.58, QED 0.86
Compound (SMILES): CNCc1cc(C(=O)NC)ccc1Oc1ccc(Cl)cc1OC
InChIKey: FUFMKPBBSWMURG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 334.8, ALogP 3.22, HBA 4, HBD 2, PSA 59.59, QED 0.85
Compound (SMILES): CNCc1cc(C#N)ccc1Oc1ccc(Cl)cc1OC
InChIKey: KGLPNVVDPAVWHX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 302.76, ALogP 3.73, HBA 4, HBD 1, PSA 54.28, QED 0.91
Compound (SMILES): C[C@H](C[C@@H](O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cc(-n2cccn2)cc(-n2cccn2)c1
InChIKey: MRKMZVYMRPCVIP-ZLIGTFTASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 531.64, ALogP 4.37, HBA 7, HBD 3, PSA 100.24, QED 0.3
Compound (SMILES): CC(C)N(Cc1cc(Cl)ccc1C#N)C1CCNCC1
InChIKey: AGMDTTZXAPEAGG-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in insect SF9 cells after 1 hr
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 291.83, ALogP 3.17, HBA 3, HBD 1, PSA 39.06, QED 0.93
Compound (SMILES): CC(C)c1cc(NC(=O)N[C@H](C)C[C@@H](O)N2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1
InChIKey: VCIAJXLBWJRPBT-BNIKKZEQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 523.66, ALogP 4.31, HBA 7, HBD 3, PSA 108.2, QED 0.39
Compound (SMILES): Cc1ccc2c(c1)-c1ccc3cccnc3c1NS2(=O)=O
InChIKey: KYPLTYNYSYVGGA-UHFFFAOYSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Induction of human IkappaBalpha stabilization in OCI-Ly3 cells assessed as ratio of green light emiting IkappaBalpha-fused luciferase expression to red light emiting native luciferase expression
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 296.35, ALogP 3.32, HBA 3, HBD 1, PSA 59.06, QED 0.69
Compound (SMILES): O=S1(=O)Nc2c(ccc3cccnc23)-c2cc(C(F)(F)F)ccc21
InChIKey: CELCJNIQYYQLHB-UHFFFAOYSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of TNF-alpha-stimulated human NF-kappaB p65 RelA subunit nuclear translocation in HUVEC
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 350.32, ALogP 4.03, HBA 3, HBD 1, PSA 59.06, QED 0.67
Compound (SMILES): COc1cc2cccnc2c2c1-c1cc(C)ccc1S(=O)(=O)N2
InChIKey: KFNFTEFDWACPKT-UHFFFAOYSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of TNF-alpha-stimulated human NF-kappaB p65 RelA subunit nuclear translocation in HUVEC
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 326.38, ALogP 3.33, HBA 4, HBD 1, PSA 68.29, QED 0.74
Compound (SMILES): COc1ccc2c(c1)-c1ccc3cccnc3c1NS2(=O)=O
InChIKey: SLHPCVSVVGUJGP-UHFFFAOYSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of TNF-alpha-stimulated human NF-kappaB p65 RelA subunit nuclear translocation in HUVEC
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 312.35, ALogP 3.02, HBA 4, HBD 1, PSA 68.29, QED 0.75
Compound (SMILES): CNCc1ccccc1Oc1ccc(Cl)cc1F
InChIKey: BGXIKTHXOUZBOU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 5932 nM (pChEMBL 5.230000019073486)
Descriptors: MW 265.71, ALogP 3.99, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CNCc1ccccc1Oc1ccc(OC)cc1Cl
InChIKey: JHJNQSMDFYVXBO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 277.75, ALogP 3.86, HBA 3, HBD 1, PSA 30.49, QED 0.9
Compound (SMILES): CNCc1ccccc1Oc1ccc(Cl)cc1C
InChIKey: SXCVOEWVYRDQSX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 261.75, ALogP 4.16, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CCc1cc(NC(=O)N[C@H](C)C[C@@H](O)N2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1
InChIKey: HRZQKGGVQGIRFQ-DHTSOJEISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 509.63, ALogP 3.75, HBA 7, HBD 3, PSA 108.2, QED 0.41
Compound (SMILES): CN(Cc1cc(Cl)ccc1C#N)C1CCN(CCc2ccccc2)CC1
InChIKey: MMGXDAVKLOGDHY-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in insect SF9 cells after 1 hr
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 367.92, ALogP 4.35, HBA 3, HBD 0, PSA 30.27, QED 0.76
Compound (SMILES): CCN(Cc1cc(Cl)ccc1C#N)C1CCNCC1
InChIKey: CIWWULWAOHGVIO-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in insect SF9 cells after 1 hr
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 277.8, ALogP 2.79, HBA 3, HBD 1, PSA 39.06, QED 0.92
Compound (SMILES): CCCN(Cc1cc(Cl)ccc1C#N)C1CCNCC1
InChIKey: BMVXFNWVJGLCMQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in insect SF9 cells after 1 hr
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 291.83, ALogP 3.18, HBA 3, HBD 1, PSA 39.06, QED 0.91