lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc2c(OCCNCCCc3c[nH]c4ccccc34)cccc2c1
InChIKey: LTMYWNLLSXEOLG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against human 5-hydroxytryptamine 1A receptor in CHO cells labeled with [3H]8-OH-DPAT radioligand
Measurement: Ki = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 344.46, ALogP 4.92, HBA 2, HBD 2, PSA 37.05, QED 0.45
Compound (SMILES): COc1ccc(F)cc1OCCNCCCc1c[nH]c2ccc(F)cc12
InChIKey: JVZKOTRMFQSGLN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against human 5-hydroxytryptamine 1A receptor in CHO cells labeled with [3H]8-OH-DPAT radioligand
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 360.4, ALogP 4.06, HBA 3, HBD 2, PSA 46.28, QED 0.57
Compound (SMILES): CN(CCC1CN=C(c2ccccc2)c2ccccc2N1C)C(=O)c1cccs1
InChIKey: CKGHAUDWGMFVJT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding constant towards human Opioid receptor kappa 1 was reported
Measurement: Ki = 4.365 nM (pChEMBL 8.359999656677246)
Descriptors: MW 403.55, ALogP 4.57, HBA 4, HBD 0, PSA 35.91, QED 0.63
Compound (SMILES): COc1cccc2c1C(c1ccccc1)=NCC(CCNC(=O)c1cccs1)N2C
InChIKey: VJLJZUZTFVRPGO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding constant towards human Opioid receptor kappa 1 was reported
Measurement: Ki = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 419.55, ALogP 4.23, HBA 5, HBD 1, PSA 53.93, QED 0.65
Compound (SMILES): CCCc1c(-c2ccc(O)cc2)nn(-c2ccc(O)cc2)c1-c1ccc(O)cc1
InChIKey: IOTXSIGGFRQYKW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.45, ALogP 5.28, HBA 5, HBD 3, PSA 78.51, QED 0.44
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(-c2nccs2)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(-c2nccs2)cc1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C
InChIKey: XISQZIYLHTUXPS-VQKSECAYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease expressed in Escherichia coli
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 780.97, ALogP 2.9, HBA 12, HBD 6, PSA 201.1, QED 0.08
Compound (SMILES): CN1c2ccc(Cl)cc2C(c2ccccc2)=NCC1CCNC(=O)c1cc2ccccc2[nH]1
InChIKey: BPJBSDPXZNRLRE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 of guinea pig using [3H]U-65693 as radioligand
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 456.98, ALogP 5.3, HBA 3, HBD 2, PSA 60.49, QED 0.43
Compound (SMILES): CCc1ccc(C2CC3CCC(N3)C2C(=O)OC)cc1I
InChIKey: BSMPOYNWUIFFDN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibitory activity against radioligand [3H]paroxetine binding to serotonin transporter (5-HTT) in rat midbrain tissue
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 399.27, ALogP 3.25, HBA 3, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1Cc1ccccc1)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F
InChIKey: HFZJSMYGSQWGDL-FKLPMGAJSA-N
Target: Trypsin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35030
Assay: Beta-Trypsin inhibitory activity of compound was determined
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 478.62, ALogP 2.89, HBA 6, HBD 4, PSA 124.2, QED 0.15
Compound (SMILES): CC1=C(CCN2CCOCC2)c2ccccc2/C1=C/c1cccc2ccccc12
InChIKey: XVYHROZUQPHJKX-ZXVVBBHZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Compound was evaluated for its binding affinity against Cannabinoid receptor 1 in Guinea pig ileum (GPI) using [3H]SR-141,716A ligand
Measurement: Ki = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 381.52, ALogP 5.89, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): CCOc1cc2ncnc(Nc3cccc(-c4csc(CO)n4)c3)c2cc1OCC
InChIKey: ZJESXGUODSBHSK-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Concentration required for 50% Inhibition against (F16BP) Fructose-1,6-bisphosphatase in rat single mutant (Gln55His) enzyme using malachite green assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 422.51, ALogP 4.79, HBA 8, HBD 2, PSA 89.39, QED 0.42
Compound (SMILES): CC(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F
InChIKey: LVBNSYJPYYBETO-LDXVYITESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of bovine trypsin.
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 430.53, ALogP 1.03, HBA 6, HBD 3, PSA 143.77, QED 0.25
Compound (SMILES): Cc1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1C
InChIKey: SAQMCVDGOIRQTC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of human dopamine D1 receptor
Measurement: Ki > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 320.44, ALogP 3.5, HBA 3, HBD 1, PSA 35.16, QED 0.8
Compound (SMILES): COc1ccc(/C=C2\C=C(CCN3CCOCC3)c3ccccc32)c2ccccc12
InChIKey: YKCYUNDBAMPXFG-RELWKKBWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1R expressed in CHO cells by Ca2+ flux assay
Measurement: EC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 397.52, ALogP 5.51, HBA 3, HBD 0, PSA 21.7, QED 0.57
Compound (SMILES): CC(=O)N1CC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F
InChIKey: DMJNQUDKTQJFKW-IODNYQNNSA-N
Target: Trypsin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35030
Assay: Beta-Trypsin inhibitory activity of compound was determined
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 416.51, ALogP 0.64, HBA 6, HBD 3, PSA 143.77, QED 0.25
Compound (SMILES): CCC/N=C(/N)NCCCC(N)C(=O)O
InChIKey: AOMXURITGZJPKB-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Compound was tested for binding affinity against Endothelial nitric oxide synthase
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 216.28, ALogP -0.51, HBA 3, HBD 4, PSA 113.73, QED 0.26
Compound (SMILES): CC/N=C(/N)NCCCC(N)C(=O)O
InChIKey: ACYCISZIFHPQCU-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Compound was tested for binding affinity against Endothelial nitric oxide synthase
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 202.26, ALogP -0.9, HBA 3, HBD 4, PSA 113.73, QED 0.25
Compound (SMILES): N=C(N)c1ccc(N)cc1
InChIKey: WPANETAWYGDRLL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 135.17, ALogP 0.55, HBA 2, HBD 3, PSA 75.89, QED 0.3
Compound (SMILES): CCc1ccc(C2CC3CCC(N3)C2C(=O)OC)cc1
InChIKey: VQVUZWDWIQWSQU-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to the norepinephrine transporter in rat midbrain.
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 273.38, ALogP 2.65, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): N=C(N)c1cc2cc(-c3cccc(-c4ccccc4)c3O)[nH]c2cc1Cl
InChIKey: FEKRWNWZMOSVBX-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: The compound was tested for inhibition of human plasmin
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 361.83, ALogP 5.14, HBA 2, HBD 4, PSA 85.89, QED 0.3
Compound (SMILES): N=C(N)c1cc2cc(-c3cccc(-c4ccccc4)c3O)[nH]c2cc1O
InChIKey: GNIOLAMZAQTKDQ-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: The compound was tested for inhibition of human coagulation factor VII
Measurement: Ki > 75000 nM (pChEMBL 4.125)
Descriptors: MW 343.39, ALogP 4.2, HBA 3, HBD 5, PSA 106.12, QED 0.28
Compound (SMILES): C#CC/N=C(/N)NCCCC(N)C(=O)O
InChIKey: IAYULXZCALADJD-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Compound was tested for binding affinity against Endothelial nitric oxide synthase
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 212.25, ALogP -1.28, HBA 3, HBD 4, PSA 113.73, QED 0.19
Compound (SMILES): CN1c2ccc(Cl)cc2C(c2ccccc2)=NCC1CCNC(=O)c1ccc(F)cc1
InChIKey: FLRKSGDCJCTWFD-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against Opioid receptor delta 1 using [3H]DADLE as radioligand in guinea pig brain
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 435.93, ALogP 4.96, HBA 3, HBD 1, PSA 44.7, QED 0.62
Compound (SMILES): CN1c2ccccc2C(c2ccccc2)=NCC1CCNC(=O)c1cccs1
InChIKey: PYCHFYLMMMZMSJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against Opioid receptor delta 1 using [3H]DADLE as radioligand in guinea pig brain
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 389.52, ALogP 4.22, HBA 4, HBD 1, PSA 44.7, QED 0.71
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)cc2c1Cl
InChIKey: JBNZKLCCRJJSKQ-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: The compound was tested for inhibition of human coagulation factor VII
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 361.83, ALogP 5.14, HBA 2, HBD 4, PSA 85.89, QED 0.3
Compound (SMILES): CN1c2ccc(Cl)cc2C(c2ccccc2)=NCC1CCNC(=O)c1ccc(Cl)cc1
InChIKey: JOQGMEWJGYYNAI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 of guinea pig using [3H]U-65693 as radioligand
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 452.39, ALogP 5.47, HBA 3, HBD 1, PSA 44.7, QED 0.56
Compound (SMILES): Cc1nc(N)nc2c1c(CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)cn2Cc1ccccc1
InChIKey: XYVUDAYNSCLZJK-QFIPXVFZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P45352
Assay: Inhibitory concentration against isolated rat thymidylate synthase
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 515.57, ALogP 3.2, HBA 7, HBD 4, PSA 160.43, QED 0.24
Compound (SMILES): Cc1cc2[nH]c(-c3cccc(-c4ccccc4)c3O)cc2cc1C(=N)N
InChIKey: QRPASZARTYLGAR-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: The compound was tested for inhibition of human coagulation factor VII
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 341.41, ALogP 4.8, HBA 2, HBD 4, PSA 85.89, QED 0.32
Compound (SMILES): CCOc1cc2ncnc(Nc3cccc(-c4csc(C)n4)c3)c2cc1OCC
InChIKey: IMZBSZFOSHTOBQ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Concentration required for 50% Inhibition against (F16BP) Fructose-1,6-bisphosphatase in rat single mutant (Gln50Lys) enzyme using malachite green assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.51, ALogP 5.6, HBA 7, HBD 1, PSA 69.16, QED 0.43
Compound (SMILES): Cc1nc(N)nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c12
InChIKey: FICRNCFTTZHHPO-HNNXBMFYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibitory concentration against isolated Escherichia coli Thymidylate synthase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 425.45, ALogP 1.68, HBA 6, HBD 5, PSA 171.29, QED 0.34
Compound (SMILES): COc1cc2[nH]c(-c3cccc(-c4ccccc4)c3O)cc2cc1C(=N)N
InChIKey: FSCCYDSFQBJKGI-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: The compound was tested for inhibition of human coagulation factor VII
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.41, ALogP 4.5, HBA 3, HBD 4, PSA 95.12, QED 0.32
Compound (SMILES): N=C(N)c1cc2cc(-c3cccc(-c4ccccc4)c3O)[nH]c2cc1F
InChIKey: NKADRYHVDUCFQU-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: The compound was tested for inhibition of human coagulation factor VII
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 345.38, ALogP 4.63, HBA 2, HBD 4, PSA 85.89, QED 0.32
Compound (SMILES): CN(C)CCC(c1ccccc1)c1ccccn1
InChIKey: IJHNSHDBIRRJRN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.35, ALogP 3.17, HBA 2, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): CN1CCN(CCCCN2C(=O)CN(/N=C/c3ccc(-c4ccc(Cl)cc4)o3)C2=O)CC1
InChIKey: MREBEPTUUMTTIA-PCLIKHOPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory concentration against IKr potassium channel
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 457.96, ALogP 3.23, HBA 6, HBD 0, PSA 72.6, QED 0.35
Compound (SMILES): CN1c2ccccc2C(c2ccccc2)=NCC1CCNC(=O)c1ccc(F)cc1
InChIKey: AESATWJIMVTHFR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 of guinea pig using [3H]U-65693 as radioligand
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 401.49, ALogP 4.3, HBA 3, HBD 1, PSA 44.7, QED 0.69
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CCN(C)CC2)cc1
InChIKey: ADYWDZJRWKEHMW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against cloned human Opioid receptor kappa 1 using [125I]-D-Pro10-dynorphin A[1-11] as radioligand
Measurement: IC50 = 6970 nM (pChEMBL 5.159999847412109)
Descriptors: MW 365.52, ALogP 3.51, HBA 3, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): CC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.O=[N+]([O-])O
InChIKey: IIHJVIGCQMJFSL-WEMUQIOZSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: In vitro inhibition of human Tryptase beta.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 446.53, ALogP 0, HBA 7, HBD 4, PSA 164, QED 0.19
Compound (SMILES): CN1c2ccc(Cl)cc2C(c2ccccc2)=NCC1CCNC(=O)c1cccs1
InChIKey: JEZGMXQLYTYHBX-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against Opioid receptor delta 1 using [3H]DADLE as radioligand in guinea pig brain
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 423.97, ALogP 4.88, HBA 4, HBD 1, PSA 44.7, QED 0.64
Compound (SMILES): CN1C2CCC1C(C(=O)Oc1ccc(Cl)cc1)C(c1ccc(Cl)cc1)C2
InChIKey: JMGOXADQYRFNLP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0.5 nM [3H]-paroxetine binding
Measurement: IC50 = 16914 nM (pChEMBL 4.769999980926514)
Descriptors: MW 390.31, ALogP 5.17, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): Cc1ccccc1OC(=O)C1C(c2ccc(Cl)cc2)CC2CCC1N2C
InChIKey: LNDIIWNPPXKDSX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0.5 nM [3H]-paroxetine binding
Measurement: IC50 = 3772 nM (pChEMBL 5.420000076293945)
Descriptors: MW 369.89, ALogP 4.82, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CCCCN1CCN(C(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)CC1
InChIKey: OCELNBAHYXGUKT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against cloned human Opioid receptor kappa 1 using [125I]-D-Pro10-dynorphin A[1-11] as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.6, ALogP 4.68, HBA 3, HBD 0, PSA 26.79, QED 0.6
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CCN(CC3CC3)CC2)cc1
InChIKey: ZURGORQLJYCBIM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against cloned human Opioid receptor kappa 1 using [125I]-D-Pro10-dynorphin A[1-11] as radioligand
Measurement: IC50 > 5600 nM (pChEMBL 5.251999855041504)
Descriptors: MW 405.59, ALogP 4.29, HBA 3, HBD 0, PSA 26.79, QED 0.66
Compound (SMILES): CN1C2CCC1C(C(=O)OCCCc1ccccc1)C(OC(=O)c1ccccc1)C2
InChIKey: LLAHJYBITWOMNU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0.5 nM [3H]-paroxetine binding
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 407.51, ALogP 3.87, HBA 5, HBD 0, PSA 55.84, QED 0.52
Compound (SMILES): CN1C2CCC1C(C(=O)Oc1ccccc1)C(c1ccc(I)cc1)C2
InChIKey: YGQAUDOSACJSSX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0.5 nM [3H]-paroxetine binding
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 447.32, ALogP 4.46, HBA 3, HBD 0, PSA 29.54, QED 0.4
Compound (SMILES): CN1C2CCC1C(C(=O)OC1CC1)C(c1ccc(I)cc1)C2
InChIKey: XVJBDXSALDAGPI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0.5 nM [3H]-paroxetine binding
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 411.28, ALogP 3.56, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): CN(C)[C@@H]1Cc2ccccc2[C@@H](c2ccccc2)C1
InChIKey: DXJUCAUQIHNOAF-SJLPKXTDSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]Mesulergine from human 5-HT2B receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 251.37, ALogP 3.69, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): Cc1ccc(OC(=O)C2C(c3ccc(Cl)cc3)CC3CCC2N3C)cc1
InChIKey: QGPBRSDGYQTSKG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0.5 nM [3H]-paroxetine binding
Measurement: IC50 = 1203 nM (pChEMBL 5.920000076293945)
Descriptors: MW 369.89, ALogP 4.82, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CCCNC(C)C(=O)Nc1ccccc1C
InChIKey: MVFGUOIZUNYYSO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 220.32, ALogP 2.32, HBA 2, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): CC(C)OC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2C
InChIKey: ZAQLTGAFVMGUMB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0.5 nM [3H]-paroxetine binding
Measurement: IC50 = 66.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 413.3, ALogP 3.81, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): CC[N+](CC)(CC)CC.[Cl-]
InChIKey: YMBCJWGVCUEGHA-UHFFFAOYSA-M
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 95283.4 nM (pChEMBL 4.019999980926514)
Descriptors: MW 130.25, ALogP 1.88, HBA 0, HBD 0, PSA 0, QED 0.51
Compound (SMILES): COC(=O)C1C(c2ccc(N)c(I)c2)CC2CCC1N2C
InChIKey: MVPPCIDUAFXDAL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0.5 nM [3H]-paroxetine binding
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 400.26, ALogP 2.61, HBA 4, HBD 1, PSA 55.56, QED 0.47
Compound (SMILES): Cc1ccccc1-c1cc2c(nn1)-c1ccccc1C2=O
InChIKey: KKPUXQRFWHNBLA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 272.31, ALogP 3.66, HBA 3, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): O=C1c2ccccc2-c2nnc3ccccc3c21
InChIKey: MNWYNMNNUMFSGM-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha-mediated kinetoplast DNA decatenation after 60 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.24, ALogP 2.84, HBA 3, HBD 0, PSA 42.85, QED 0.47
Compound (SMILES): N#Cc1cccc(-c2cc3c(nn2)-c2ccccc2C3=O)c1
InChIKey: ZIWIPZYFJAYVHX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human supersomes MAOB
Measurement: IC50 = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 283.29, ALogP 3.23, HBA 4, HBD 0, PSA 66.64, QED 0.54
Compound (SMILES): Cc1cc(=O)c(Oc2ccc(OC(F)(F)F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: KKQSTHNEWWOUJM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration for Cyclooxygenase-2 (Prostaglandin G/H synthase 2) in human whole blood
Measurement: IC50 = 2449.06 nM (pChEMBL 5.610000133514404)
Descriptors: MW 440.39, ALogP 4.71, HBA 6, HBD 0, PSA 82.81, QED 0.57
Compound (SMILES): CN1C2CCC1C(C(=O)OCCc1ccccc1)C(OC(=O)c1ccccc1)C2
InChIKey: WSTBUYSFCXEAIP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0.5 nM [3H]-paroxetine binding
Measurement: IC50 = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 393.48, ALogP 3.48, HBA 5, HBD 0, PSA 55.84, QED 0.7
Compound (SMILES): CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC
InChIKey: CAJIGINSTLKQMM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 294.39, ALogP 2.56, HBA 5, HBD 1, PSA 64.79, QED 0.56
Compound (SMILES): CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N
InChIKey: KCLANYCVBBTKTO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 294.39, ALogP 2.56, HBA 5, HBD 1, PSA 64.79, QED 0.56
Compound (SMILES): O=C(NCCC1CN=C(c2ccccc2)c2ccccc2N1)c1cccs1
InChIKey: VAIUHFYOMQHXGV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding constant towards human Opioid receptor kappa 1 was reported
Measurement: Ki = 0.4467 nM (pChEMBL 9.350000381469727)
Descriptors: MW 375.5, ALogP 4.2, HBA 4, HBD 2, PSA 53.49, QED 0.7
Compound (SMILES): CC(=N)N1CC[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)C1
InChIKey: TYMABNNERDVXID-DLYFRVTGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 68000.2 nM (pChEMBL 4.170000076293945)
Descriptors: MW 339.42, ALogP 0.7, HBA 5, HBD 3, PSA 104.93, QED 0.4
Compound (SMILES): CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1
InChIKey: FTLDJPRFCGDUFH-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 467.65, ALogP 3.24, HBA 4, HBD 1, PSA 64.09, QED 0.52
Compound (SMILES): CN1c2ccc(Cl)cc2C(c2ccccc2)=NCC1CCNC(=O)c1ccccc1F
InChIKey: CWIDSVJPJSNWJJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 of guinea pig using [3H]U-65693 as radioligand
Measurement: Ki = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 435.93, ALogP 4.96, HBA 3, HBD 1, PSA 44.7, QED 0.62
Compound (SMILES): CCOc1cc2ncnc(Nc3cccc(-c4csc(C(N)=O)n4)c3)c2cc1OCC
InChIKey: JDHKWXHVXJDOJD-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Concentration required for 50% Inhibition against (F16BP) Fructose-1,6-bisphosphatase in rat single mutant (Gln55His) enzyme using malachite green assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 435.51, ALogP 4.39, HBA 8, HBD 2, PSA 112.25, QED 0.42
Compound (SMILES): CN1C2CCC1C(C(=O)OC1CC1)C(c1ccc(Cl)cc1)C2
InChIKey: PEVLUPOSZDMKCG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0.5 nM [3H]-paroxetine binding
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 319.83, ALogP 3.61, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): C1=C(CCN2CCOCC2)c2ccccc2/C1=C/c1cccc2ccccc12
InChIKey: RTRAPBQOJODDGH-PTGBLXJZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Compound was evaluated for its binding affinity against Cannabinoid receptor 2 in Guinea pig ileum (GPI) using [3H]CP-55940 ligand
Measurement: Ki = 2.72 nM (pChEMBL 8.5600004196167)
Descriptors: MW 367.49, ALogP 5.5, HBA 2, HBD 0, PSA 12.47, QED 0.6
Compound (SMILES): CN1c2ccccc2C(c2ccccc2)=NCC1CCNC(=O)c1ccccc1F
InChIKey: SQWPOLRABKPQAP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 of guinea pig using [3H]U-65693 as radioligand
Measurement: Ki = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 401.49, ALogP 4.3, HBA 3, HBD 1, PSA 44.7, QED 0.69
Compound (SMILES): CC(C)OC(=O)C1C(c2ccc(Cl)cc2)CC2CCC1N2C
InChIKey: CRFVEDCLMMPTKU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0.5 nM [3H]-paroxetine binding
Measurement: IC50 = 1404 nM (pChEMBL 5.849999904632568)
Descriptors: MW 321.85, ALogP 3.86, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): COc1ccc(OC(=O)C2C(c3ccc(C)cc3)CC3CCC2N3C)cc1
InChIKey: IUPUVKOJONOTAC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0.5 nM [3H]-paroxetine binding
Measurement: IC50 = 82316 nM (pChEMBL 4.079999923706055)
Descriptors: MW 365.47, ALogP 4.18, HBA 4, HBD 0, PSA 38.77, QED 0.6
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccccc2)C2CCNCC2)cc1
InChIKey: CKNSULFOVOHSDA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against cloned human Opioid receptor mu 1 using [125I]FK33824 as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.51, ALogP 4.3, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccccc2)N(C)CCNC)cc1
InChIKey: AWOVUCXRNCPPEA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against cloned human Opioid receptor kappa 1 using [125I]-D-Pro10-dynorphin A[1-11] as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.51, ALogP 3.41, HBA 3, HBD 1, PSA 35.58, QED 0.75
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CCCCC2)cc1
InChIKey: YUVBUYRBSQWACN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: In vitro radioligand binding assay, for inhibition of [3H]U-69593 binding to Opioid receptor kappa 1, in guinea pig brain membranes, at highest concentration of 7000 nM tested
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 350.51, ALogP 4.74, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CN1C2CCC1C(C(N)=O)C(OC(=O)c1ccccc1)C2
InChIKey: LYAWGIUPISFTFF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0.5 nM [3H]-paroxetine binding
Measurement: IC50 = 13725 nM (pChEMBL 4.860000133514404)
Descriptors: MW 288.35, ALogP 1.18, HBA 4, HBD 1, PSA 72.63, QED 0.85
Compound (SMILES): CCCCOc1ccc(OCCCN2CCOCC2)cc1
InChIKey: DQKXQSGTHWVTAD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 293.41, ALogP 2.97, HBA 4, HBD 0, PSA 30.93, QED 0.66
Compound (SMILES): CCCNC(C)(C)COC(=O)c1ccccc1
InChIKey: VXJABHHJLXLNMP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 235.33, ALogP 2.62, HBA 3, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): CN(C(=O)C1C(c2ccc(Cl)cc2)CC2CCC1N2C)c1ccccc1
InChIKey: QBSLGQKCSOHHBR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0.5 nM [3H]-paroxetine binding
Measurement: IC50 = 23610 nM (pChEMBL 4.630000114440918)
Descriptors: MW 368.91, ALogP 4.57, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CN1C2CCC1C(C(=O)N1CCOCC1)C(c1ccc(Cl)cc1)C2
InChIKey: ROEMCFXKYNACBD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0.5 nM [3H]-paroxetine binding
Measurement: IC50 = 88769 nM (pChEMBL 4.050000190734863)
Descriptors: MW 348.87, ALogP 2.77, HBA 3, HBD 0, PSA 32.78, QED 0.82
Compound (SMILES): CC(C)OC(=O)C1C(c2ccccc2)CC2CCC1N2C
InChIKey: UKYVKPFXHPXJRD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0.5 nM [3H]-paroxetine binding
Measurement: IC50 = 23121 nM (pChEMBL 4.639999866485596)
Descriptors: MW 287.4, ALogP 3.2, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CN1C2CCC1C(C(=O)N1CCCO1)C(c1ccc(Cl)cc1)C2
InChIKey: LQKYSBVJZORRFN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0.5 nM [3H]-paroxetine binding
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 334.85, ALogP 3.07, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): CNC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C
InChIKey: AGRUAOWCMFFFHK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0.5 nM [3H]-paroxetine binding
Measurement: IC50 = 44798 nM (pChEMBL 4.349999904632568)
Descriptors: MW 302.37, ALogP 1.44, HBA 4, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccco3)cc21
InChIKey: UGGFLMWYLHAWIG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human supersomes MAOB
Measurement: IC50 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 248.24, ALogP 2.95, HBA 4, HBD 0, PSA 55.99, QED 0.52
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccc4ccccc4c3)cc21
InChIKey: XPRGNEBEKZELTC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human supersomes MAOB
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 308.34, ALogP 4.51, HBA 3, HBD 0, PSA 42.85, QED 0.46
Compound (SMILES): O=C1c2ccccc2-c2nnc(/C=C/c3ccccc3)cc21
InChIKey: RLPGTPIQWSHMHZ-ZHACJKMWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human supersomes MAOB
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 284.32, ALogP 3.86, HBA 3, HBD 0, PSA 42.85, QED 0.56
Compound (SMILES): CN1C2CCC1C(C(=O)N1CCCCC1)C(c1ccc(Cl)cc1)C2
InChIKey: MEFDIGWKZIICLQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0.5 nM [3H]-paroxetine binding
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 346.9, ALogP 3.92, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): COc1ccc2c(c1)C(=O)c1cc(-c3cccc(C(F)(F)F)c3)nnc1-2
InChIKey: YWTWKPBBWASJFY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A in human placental mitochondria
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 356.3, ALogP 4.38, HBA 4, HBD 0, PSA 52.08, QED 0.53
Compound (SMILES): CON(C)C(=O)C1C(c2ccc(Cl)cc2)CC2CCC1N2C
InChIKey: KWHGMPGPUYLMAE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0.5 nM [3H]-paroxetine binding
Measurement: IC50 = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 322.84, ALogP 2.93, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): CCN(CC)C(=O)C1C(c2ccc(Cl)cc2)CC2CCC1N2C
InChIKey: HVKNYGIHMRFIPC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0.5 nM [3H]-paroxetine binding
Measurement: IC50 = 9433 nM (pChEMBL 5.03000020980835)
Descriptors: MW 334.89, ALogP 3.77, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): CN1C2CCC1C(C(=O)OC/C=C/c1ccccc1)C(OC(=O)c1ccccc1)C2
InChIKey: UASJKQINROBGIC-DHZHZOJOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0.5 nM [3H]-paroxetine binding
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 405.49, ALogP 3.95, HBA 5, HBD 0, PSA 55.84, QED 0.68
Compound (SMILES): OC(CN1C2CCC1CC(c1ccccc1)C2)c1ccc(Br)cc1
InChIKey: MFENLEFQLPLCJU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter was determined in rat striatal membrane.
Measurement: Ki = 73.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 386.33, ALogP 4.89, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): OC(CN1C2CCC1CC(c1ccccc1)C2)c1cccc(Br)c1
InChIKey: OPZPEBWJFYVOEI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter was determined in rat striatal membrane.
Measurement: Ki = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 386.33, ALogP 4.89, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): Cc1ccc(C2CC3CCC(C2C(=O)Oc2ccc(Cl)cc2)N3C)cc1
InChIKey: ZVYVEQWQWNSQIJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0.5 nM [3H]-paroxetine binding
Measurement: IC50 = 42761 nM (pChEMBL 4.369999885559082)
Descriptors: MW 369.89, ALogP 4.82, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CN(C)C(=O)C1C(c2ccc(Cl)cc2)CC2CCC1N2C
InChIKey: CNOYGCOPXSTHED-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0.5 nM [3H]-paroxetine binding
Measurement: IC50 = 1079 nM (pChEMBL 5.96999979019165)
Descriptors: MW 306.84, ALogP 2.99, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): CONC(=O)C1C(c2ccc(Cl)cc2)CC2CCC1N2C
InChIKey: XCODHUHUZYGDMD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0.5 nM [3H]-paroxetine binding
Measurement: IC50 = 43700 nM (pChEMBL 4.360000133514404)
Descriptors: MW 308.81, ALogP 2.58, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CON(C)C(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C
InChIKey: UMEHQMDLQMRWSG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0.5 nM [3H]-paroxetine binding
Measurement: IC50 = 28162 nM (pChEMBL 4.550000190734863)
Descriptors: MW 332.4, ALogP 1.71, HBA 5, HBD 0, PSA 59.08, QED 0.62
Compound (SMILES): CN1C2CCC1C(C(=O)N1CCC1)C(c1ccc(Cl)cc1)C2
InChIKey: ZSGILJLOEXMIPG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0.5 nM [3H]-paroxetine binding
Measurement: IC50 = 814 nM (pChEMBL 6.090000152587891)
Descriptors: MW 318.85, ALogP 3.14, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): CC(=O)c1ccc(-c2cc3c(nn2)-c2ccccc2C3=O)cc1
InChIKey: XKOKLLKEPCSCSE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human supersomes MAOB
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 300.32, ALogP 3.56, HBA 4, HBD 0, PSA 59.92, QED 0.53
Compound (SMILES): CNC(=O)C1C(c2ccc(Cl)cc2)CC2CCC1N2C
InChIKey: VVUBAWQWFHXQPO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0.5 nM [3H]-paroxetine binding
Measurement: IC50 = 1313 nM (pChEMBL 5.880000114440918)
Descriptors: MW 292.81, ALogP 2.65, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3cccc(F)c3)cc21
InChIKey: LLIKTCUHMORZPT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human supersomes MAOB
Measurement: IC50 = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 276.27, ALogP 3.49, HBA 3, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): Cc1cc2c(C)c(O)c(O)c(C(=O)O)c2cc1C
InChIKey: HCOAEOICJKIPGI-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: inhibitory activity against Plasmodium falciparum LDH (pLDH)
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 246.26, ALogP 2.87, HBA 3, HBD 3, PSA 77.76, QED 0.68
Compound (SMILES): Cc1cc2c(C)c(O)c(O)c(C(=O)O)c2cc1Cc1ccccc1
InChIKey: HLVHVEMCPVBESZ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: inhibitory activity against Human Lactate Dehydrogenase (LDH-H)
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 322.36, ALogP 4.16, HBA 3, HBD 3, PSA 77.76, QED 0.63
Compound (SMILES): COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC
InChIKey: BNDYIYYKEIXHNK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Vascular endothelial growth factor receptor 2 inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 297.31, ALogP 3.1, HBA 6, HBD 2, PSA 76.5, QED 0.77
Compound (SMILES): Cc1ccc(C2CC3CCC(C2C(=O)Oc2ccccc2C)N3C)cc1
InChIKey: SUEIJSZDTKIXCI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0.5 nM [3H]-paroxetine binding
Measurement: IC50 = 11040 nM (pChEMBL 4.960000038146973)
Descriptors: MW 349.47, ALogP 4.48, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): N#Cc1ccc(-c2cc3c(nn2)-c2ccccc2C3=O)cc1
InChIKey: GAYXQEZJMDLSKC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human supersomes MAOB
Measurement: IC50 = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 283.29, ALogP 3.23, HBA 4, HBD 0, PSA 66.64, QED 0.54
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccccc3)c(Cc3ccccc3)c21
InChIKey: QBGASZYETNGMQF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human supersomes MAOB
Measurement: IC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 348.41, ALogP 4.95, HBA 3, HBD 0, PSA 42.85, QED 0.46
Compound (SMILES): Cc1ccc(OC(=O)C2C(c3ccc(C)cc3)CC3CCC2N3C)cc1
InChIKey: FGXZPRXFLNGHFB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0.5 nM [3H]-paroxetine binding
Measurement: IC50 = 15954 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.47, ALogP 4.48, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): Cc1ccc(C2CC3CCC(C2C(=O)Oc2cccc(C)c2)N3C)cc1
InChIKey: YWDPQXQHYYMNDR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0.5 nM [3H]-paroxetine binding
Measurement: IC50 = 5237 nM (pChEMBL 5.28000020980835)
Descriptors: MW 349.47, ALogP 4.48, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): Cc1nnc2c(c1-c1ccccc1)C(=O)c1ccccc1-2
InChIKey: ZWYFEEDBYWQYKD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human supersomes MAOB
Measurement: IC50 = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 272.31, ALogP 3.66, HBA 3, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): O=C1c2ccccc2-c2nnc(CCc3ccccc3)cc21
InChIKey: JLQGVMILXWDONR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human supersomes MAOB
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 286.33, ALogP 3.47, HBA 3, HBD 0, PSA 42.85, QED 0.58
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CCNCC2)cc1
InChIKey: SGSNUYVZXCAQRH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: In vitro radioligand binding assay, for inhibition of [3H]DAMGO (Tyr-D-Ala-Gly-(Me)-Phe-Gly-ol) binding to Opioid receptor mu 1 in rat brain membranes at highest concentration of 6800 nM tested
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 351.49, ALogP 3.16, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): CN1C2CCC1C(C(=O)OCc1ccccc1)C(OC(=O)c1ccccc1)C2
InChIKey: CODRVQGKDHKTDZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0.5 nM [3H]-paroxetine binding
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 379.46, ALogP 3.44, HBA 5, HBD 0, PSA 55.84, QED 0.75
Compound (SMILES): O=C1c2ccccc2-c2nnc(Cc3ccccc3)cc21
InChIKey: RJTWQOKLTDFVPE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human supersomes MAOB
Measurement: IC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 272.31, ALogP 3.28, HBA 3, HBD 0, PSA 42.85, QED 0.56
Compound (SMILES): COc1cc(C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC
InChIKey: QVZCXCJXTMIDME-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 604.7, ALogP 3.54, HBA 12, HBD 0, PSA 114.46, QED 0.21
Compound (SMILES): CC(=N)NCCCCCC(N)C(=O)O
InChIKey: CQIZIZXOTXHJNR-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal Nitric Oxide Synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 201.27, ALogP 0.55, HBA 3, HBD 4, PSA 99.2, QED 0.27
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CCOCC2)cc1
InChIKey: HXDJHYKSRHALMQ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: In vitro radioligand binding assay, for inhibition of [3H]DADLE (Tyr-D-Ala-Gly-Phe-D-Leu) binding to Opioid receptor delta 1, in rat brain membranes at highest concentration of 1700 nM tested
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 352.48, ALogP 3.59, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): O=C1Nc2ccccc2/C1=C\C(=O)c1ccccc1
InChIKey: HYHFPMWIIOXTBM-JLHYYAGUSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 249.27, ALogP 2.91, HBA 2, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): CN1C2CCC1C(C(=O)Oc1ccccc1)C(OC(=O)c1ccccc1)C2
InChIKey: RLATZNIHDCUZGM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0.5 nM [3H]-paroxetine binding
Measurement: IC50 = 33666 nM (pChEMBL 4.46999979019165)
Descriptors: MW 365.43, ALogP 3.3, HBA 5, HBD 0, PSA 55.84, QED 0.61
Compound (SMILES): CON(C)C(=O)C1C(c2ccc(C)cc2)CC2CCC1N2C
InChIKey: VFCHNFWPAVMKTN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0.5 nM [3H]-paroxetine binding
Measurement: IC50 = 3402 nM (pChEMBL 5.46999979019165)
Descriptors: MW 302.42, ALogP 2.58, HBA 3, HBD 0, PSA 32.78, QED 0.8