lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCc1cc2ccccc2c(OCCN(C)C)n1
InChIKey: XNMYNYSCEJBRPZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 272.39, ALogP 3.52, HBA 3, HBD 0, PSA 25.36, QED 0.77
Compound (SMILES): CC(C)OC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C
InChIKey: NGJWCZYRIKMKEP-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 = 25224 nM (pChEMBL 4.599999904632568)
Descriptors: MW 331.41, ALogP 2.65, HBA 5, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): CCCOC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C
InChIKey: VNLZTPINKMHMPX-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 = 4517 nM (pChEMBL 5.340000152587891)
Descriptors: MW 331.41, ALogP 2.65, HBA 5, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1
InChIKey: YUGZHQHSNYIFLG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.48, ALogP 4.34, HBA 5, HBD 2, PSA 79.9, QED 0.73
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccc(F)c(F)c3)cc21
InChIKey: VKCMZHTZEXHSJI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human supersomes MAOB
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 294.26, ALogP 3.63, HBA 3, HBD 0, PSA 42.85, QED 0.54
Compound (SMILES): Cc1ccc(C2CC3CCC(C2C(=O)N2CCOCC2)N3C)cc1
InChIKey: SAGKYUWOOFCCBT-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.46, ALogP 2.42, HBA 3, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): CCN(CC)C(=O)C1C(c2ccc(C)cc2)CC2CCC1N2C
InChIKey: VWDKIWRYOHFUPV-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 = 33928 nM (pChEMBL 4.46999979019165)
Descriptors: MW 314.47, ALogP 3.43, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N
InChIKey: CMHHMUWAYWTMGS-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 308.42, ALogP 2.95, HBA 5, HBD 1, PSA 64.79, QED 0.41
Compound (SMILES): CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1
InChIKey: HQFWVSGBVLEQGA-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 = 1997.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 306.45, ALogP 3.72, HBA 4, HBD 1, PSA 55.56, QED 0.38
Compound (SMILES): CC(=N)NCCCC[C@@H](N)C(=O)O
InChIKey: ONYFNWIHJBLQKE-SSDOTTSWSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal Nitric Oxide Synthase
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 187.24, ALogP 0.16, HBA 3, HBD 4, PSA 99.2, QED 0.27
Compound (SMILES): Cc1cccc(OC(=O)C2C(c3ccc(Cl)cc3)CC3CCC2N3C)c1
InChIKey: DCCIBUPSLSMHHL-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 = 2153 nM (pChEMBL 5.670000076293945)
Descriptors: MW 369.89, ALogP 4.82, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CN1C2CCC1C(C(=O)Oc1ccc(I)cc1)C(c1ccc(Cl)cc1)C2
InChIKey: HHFCQDPEAJBFHI-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 = 1227 nM (pChEMBL 5.909999847412109)
Descriptors: MW 481.76, ALogP 5.12, HBA 3, HBD 0, PSA 29.54, QED 0.35
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2cccc(OC)c2)N2CC(C)(C)NCC2C)cc1
InChIKey: HAILLLUQXQOSOC-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 423.6, ALogP 4.34, HBA 4, HBD 1, PSA 44.81, QED 0.72
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2cccc(OC)c2)N2CC(C)NCC2(C)C)cc1
InChIKey: YLSDZONXUSTQQM-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 423.6, ALogP 4.34, HBA 4, HBD 1, PSA 44.81, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3[nH]2)CC1
InChIKey: IRVKXZUMTITJIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat hippocampus 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 406.53, ALogP 3.51, HBA 4, HBD 2, PSA 60.6, QED 0.56
Compound (SMILES): O=C(NCCCCN1CCN(c2ccc(Cl)cc2Cl)CC1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: VGPQHQDBSBJSAG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat hippocampus 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 479.84, ALogP 5.46, HBA 3, HBD 2, PSA 51.37, QED 0.44
Compound (SMILES): O=C(O)[C@@H]1[C@@H](Cn2nnc3ccccc3c2=O)CC[C@H]1Sc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: QKYPFBUZQDJQHX-DQMJNTIXSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP9)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 492, ALogP 5.38, HBA 6, HBD 1, PSA 85.08, QED 0.39
Compound (SMILES): CC(=O)Nc1nc(CCl)cs1
InChIKey: NBUKMHXINQOFDI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 190.66, ALogP 1.84, HBA 3, HBD 1, PSA 41.99, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCn3c(cc4ccccc43)C2=O)CC1
InChIKey: BUVJSGDYMDZIDN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat hippocampus 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 432.57, ALogP 3.71, HBA 5, HBD 0, PSA 40.95, QED 0.53
Compound (SMILES): O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3S2(=O)=O)CC[C@@H]1Sc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: BOXAYSWQFMJSDX-OEOAZWSVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP9)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 528.05, ALogP 5.42, HBA 5, HBD 1, PSA 91.75, QED 0.46
Compound (SMILES): CC1(C)NC(=O)N(C[C@@H]2CC[C@H](Sc3ccc(-c4ccc(Cl)cc4)cc3)[C@H]2C(=O)O)C1=O
InChIKey: DRINIAFHXKEERM-VDGAXYAQSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP9)
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 472.99, ALogP 4.91, HBA 4, HBD 2, PSA 86.71, QED 0.58
Compound (SMILES): O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3C2=O)CC[C@@H]1SCCc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: AXIUEWMOHLWPSR-MZBJOSPHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP9)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 520.05, ALogP 6.06, HBA 4, HBD 1, PSA 74.68, QED 0.37
Compound (SMILES): COc1ccc(-c2cc3c(nn2)-c2ccccc2C3=O)cc1
InChIKey: HXQRIHGYIOARQJ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 288.31, ALogP 3.36, HBA 4, HBD 0, PSA 52.08, QED 0.57
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)cc1
InChIKey: YRGWQUSTRJHRQE-LJAQVGFWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity was evaluated on chinese hamster ovary (CHO) cells expressing the cloned human beta-1 adrenergic receptor in the presence of [125I]- iodocyanopindolol.
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 640.71, ALogP 6.44, HBA 8, HBD 3, PSA 113.44, QED 0.13
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccc(F)cc3)cc21
InChIKey: KJRCGYXGPCNOKZ-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Luminescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID2599, AID434973, AID434986, AID489001]
Measurement: IC50 = 1184 nM (pChEMBL 5.929999828338623)
Descriptors: MW 276.27, ALogP 3.49, HBA 3, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccc(O)cc3)cc21
InChIKey: NPDCPMSDPKIAFG-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 274.28, ALogP 3.06, HBA 4, HBD 1, PSA 63.08, QED 0.58
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: ZHUJMSMQIPIPTF-IBURTVSXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Compound was evaluated for Opioid receptor kappa 1 affinity against the receptor site model site 4(kappa)
Measurement: Kd = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 569.66, ALogP 0.23, HBA 7, HBD 7, PSA 199.95, QED 0.16
Compound (SMILES): Fc1ccc2[nH]cc(CCCNCCOc3cccc4ccoc34)c2c1
InChIKey: WNRBGXHMJJCVAE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Effective concentration against binding of radioligand [35S]GTP-gamma-S in CHO cells expressing human 5-hydroxytryptamine 1A receptor
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 352.41, ALogP 4.65, HBA 3, HBD 2, PSA 50.19, QED 0.45
Compound (SMILES): Fc1ccc2[nH]cc(CCCNCCOc3cc(Cl)cc4[nH]cnc34)c2c1
InChIKey: WHXNJTORMHZUJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition concentration against binding of radioligand [35S]GTP-gamma-S in CHO cells expressing 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 66.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 386.86, ALogP 4.44, HBA 3, HBD 3, PSA 65.73, QED 0.39
Compound (SMILES): CN(CCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1cccc(OC(=O)NCCCCCCCCCN2CCOCC2)c1
InChIKey: GJGXTGDTRQMKRF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human serum Butyrylcholinesterase.
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 643.82, ALogP 7, HBA 8, HBD 1, PSA 93.48, QED 0.09
Compound (SMILES): Fc1ccc2[nH]cc(CCCNCCOc3cccc4c3OCC4)c2c1
InChIKey: QNXOAZXGMPAAMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Effective concentration against binding of radioligand [35S]GTP-gamma-S in CHO cells expressing human 5-hydroxytryptamine 1A receptor
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 354.43, ALogP 3.84, HBA 3, HBD 2, PSA 46.28, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: PKSODCLCMBUCPW-LVNBQDLPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Tested for inhibitory concentration against [3H]DAMGO binding at sites of mu-opioid receptor in guinea pig brain membrane
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 686.76, ALogP -1.94, HBA 10, HBD 10, PSA 269.51, QED 0.08
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccccc3)cc21
InChIKey: ORLUBUYLVCUFDE-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 258.28, ALogP 3.36, HBA 3, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccc(C(F)(F)F)cc3)cc21
InChIKey: JOCNDLZDRNVPCH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human supersomes MAOB
Measurement: IC50 = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 326.28, ALogP 4.37, HBA 3, HBD 0, PSA 42.85, QED 0.52
Compound (SMILES): O=C(O)[C@H]1[C@H](Cn2c(=O)nc3ccccn3c2=O)CC[C@@H]1Sc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: QOOGIVWLICWQOB-HARLFGEKSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP9)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 508, ALogP 4.45, HBA 7, HBD 1, PSA 93.67, QED 0.41
Compound (SMILES): O=C(O)[C@H]1[C@H](Cn2nc3ccccn3c2=O)CC[C@@H]1Sc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: SPHCUXPEUQITEV-HARLFGEKSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP9)
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 479.99, ALogP 5.09, HBA 6, HBD 1, PSA 76.6, QED 0.42
Compound (SMILES): N#Cc1ccc(-c2ccc(S[C@H]3CC[C@@H](Cn4nnc5ccccc5c4=O)[C@@H]3C(=O)O)cc2)cc1
InChIKey: HIYYLOFJQXHPRU-OPXMRZJTSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP9)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 482.57, ALogP 4.6, HBA 7, HBD 1, PSA 108.87, QED 0.43
Compound (SMILES): O=C(O)[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@@H]1Sc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: UROHLDAMBMAOKL-DPSWKAHMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP9)
Measurement: IC50 = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 514.63, ALogP 5.34, HBA 8, HBD 1, PSA 97.97, QED 0.33
Compound (SMILES): O=C(O)[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@@H]1Sc1ccc(-c2nccs2)cc1
InChIKey: KZZHUKUOPGQIRQ-YSSFQJQWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP9)
Measurement: IC50 > 6 nM (pChEMBL 8.222000122070312)
Descriptors: MW 464.57, ALogP 4.19, HBA 8, HBD 1, PSA 97.97, QED 0.46
Compound (SMILES): CSc1ccc(-c2ccc(S[C@H]3CC[C@@H](Cn4nnc5ccccc5c4=O)[C@@H]3C(=O)O)cc2)cc1
InChIKey: DAAIDRXNEKWJIQ-LQGLAIQGSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP9)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 503.65, ALogP 5.45, HBA 7, HBD 1, PSA 85.08, QED 0.34
Compound (SMILES): O=C(O)[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@@H]1SCCc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: IDKKXCKXGPPWMS-MZBJOSPHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP9)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 520.05, ALogP 5.57, HBA 6, HBD 1, PSA 85.08, QED 0.33
Compound (SMILES): CN1c2ccccc2C(c2ccccc2F)=NCC1CCNC(=O)c1ccsc1
InChIKey: AVUSYTRJVKZPGP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity determined against Opioid receptor mu 1 from human cloned receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 407.51, ALogP 4.36, HBA 4, HBD 1, PSA 44.7, QED 0.68
Compound (SMILES): Fc1ccc2[nH]cc(CCCNCCOc3cccc4[nH]cnc34)c2c1
InChIKey: IJEMOGZEWHHTQP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor using cAMP as radioligand in CHO cells
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 352.41, ALogP 3.78, HBA 3, HBD 3, PSA 65.73, QED 0.42
Compound (SMILES): O=C(O)[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@@H]1Sc1ccc(-c2ccncc2)cc1
InChIKey: LAXIFXUCVNKYRQ-TZYHBYERSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP9)
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 458.54, ALogP 4.13, HBA 7, HBD 1, PSA 97.97, QED 0.46
Compound (SMILES): O=C(O)[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@@H]1Sc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: QKYPFBUZQDJQHX-NWVWQQAFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP9)
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 492, ALogP 5.38, HBA 6, HBD 1, PSA 85.08, QED 0.39
Compound (SMILES): O=C(NO)C(CCn1nnc2ccccc2c1=O)CSc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: NOCFVGZKPITVEY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP9)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 480.98, ALogP 4.42, HBA 7, HBD 2, PSA 97.11, QED 0.22
Compound (SMILES): O=C(O)c1ccc(-c2ccc(C(=O)O)cn2)nc1
InChIKey: KVQMUHHSWICEIH-UHFFFAOYSA-N
Target: Prolyl 4-hydroxylase subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13674
Assay: Inhibition of human human recombinant CP4H1 expressed in Escherichia coli Origami B(DE3) pre-incubated for 2 mins followed by alpha-ketoglutarate addition using dansylGlyProProGlyOEt substrate in Tris-HCl buffer at pH 7.8 at 30 degC by HPLC based Cheng-Prussoff equation method
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 244.21, ALogP 1.54, HBA 4, HBD 2, PSA 100.38, QED 0.85
Compound (SMILES): c1ccc2c(CCCNCCOc3cccc4[nH]cnc34)c[nH]c2c1
InChIKey: KDBNOLRCLHHEBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Effective concentration against human 5-hydroxytryptamine 1A receptor using cAMP as radioligand in CHO cells
Measurement: EC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 334.42, ALogP 3.65, HBA 3, HBD 3, PSA 65.73, QED 0.43
Compound (SMILES): Fc1cc2c(c(OCCNCCCc3c[nH]c4ccc(F)cc34)c1)OCCC2
InChIKey: REHCIQBRDJQQIG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition concentration against binding of radioligand [35S]GTP-gamma-S in CHO cells expressing 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 386.44, ALogP 4.37, HBA 3, HBD 2, PSA 46.28, QED 0.57
Compound (SMILES): Fc1cc2c(c(OCCNCCc3c[nH]c4ccc(F)cc34)c1)OCCC2
InChIKey: DUTGEQMBAUMVEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition concentration against binding of radioligand [35S]GTP-gamma-S in CHO cells expressing 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 372.42, ALogP 3.98, HBA 3, HBD 2, PSA 46.28, QED 0.62
Compound (SMILES): Fc1cc2c(c(OCCNCCc3c[nH]c4ccccc34)c1)OCCC2
InChIKey: ISBIUGFQLVFPNK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Effective concentration against binding of radioligand [35S]GTP-gamma-S in CHO cells expressing 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 354.43, ALogP 3.84, HBA 3, HBD 2, PSA 46.28, QED 0.63
Compound (SMILES): Fc1cc2c(c(OCCNCCCc3c[nH]c4ccc(F)cc34)c1)OCC2
InChIKey: NTASJIHWLYXQFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition concentration against 5-hydroxytryptamine 1A receptor using cAMP as radioligand in CHO cells
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 372.42, ALogP 3.98, HBA 3, HBD 2, PSA 46.28, QED 0.59
Compound (SMILES): Fc1cc(OCCNCCCc2c[nH]c3ccc(F)cc23)c2c(c1)OCCO2
InChIKey: ALJJNAMKZDVVQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition concentration against binding of radioligand [35S]GTP-gamma-S in CHO cells expressing 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 388.41, ALogP 3.82, HBA 4, HBD 2, PSA 55.51, QED 0.58
Compound (SMILES): Fc1ccc2[nH]cc(CCCNCCOc3cccc4c3OCCO4)c2c1
InChIKey: KHNYULBQTPNFTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Effective concentration against binding of radioligand [35S]GTP-gamma-S in CHO cells expressing human 5-hydroxytryptamine 1A receptor
Measurement: EC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 370.42, ALogP 3.68, HBA 4, HBD 2, PSA 55.51, QED 0.59
Compound (SMILES): Fc1cc2c(c(OCCNCCc3c[nH]c4ccc(F)cc34)c1)OCC2
InChIKey: VRHDCZABKKGHEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition concentration against binding of radioligand [35S]GTP-gamma-S in CHO cells expressing 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 358.39, ALogP 3.59, HBA 3, HBD 2, PSA 46.28, QED 0.63
Compound (SMILES): Fc1cc(OCCNCCCc2c[nH]c3ccc(F)cc23)c2occc2c1
InChIKey: XWCDDZAVVYXKCC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition concentration against binding of radioligand [35S]GTP-gamma-S in CHO cells expressing 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 370.4, ALogP 4.79, HBA 3, HBD 2, PSA 50.19, QED 0.44
Compound (SMILES): Fc1ccc2[nH]cc(CCCNCCOc3cccc4ncccc34)c2c1
InChIKey: FKQLIZKVHZDRRD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Effective concentration against binding of radioligand [35S]GTP-gamma-S in CHO cells expressing human 5-hydroxytryptamine 1A receptor
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 363.44, ALogP 4.46, HBA 3, HBD 2, PSA 49.94, QED 0.45
Compound (SMILES): COc1cc2[nH]cc(CCNC(C)=O)c2cc1OC
InChIKey: WRYUMPMURJHKNE-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity to human MT2 receptor expressed in COS-7 cells assessed as inhibition constant
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 262.31, ALogP 1.86, HBA 3, HBD 2, PSA 63.35, QED 0.86
Compound (SMILES): c1ccc2c(CCCCNCCOc3cccc4[nH]ccc34)c[nH]c2c1
InChIKey: UIXPCYZWBFDFKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Effective concentration against binding of radioligand [35S]GTP-gamma-S in CHO cells expressing human 5-hydroxytryptamine 1A receptor
Measurement: EC50 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 347.46, ALogP 4.64, HBA 2, HBD 3, PSA 52.84, QED 0.39
Compound (SMILES): Oc1ccc(/C=C/c2ccc3ccccc3n2)cc1
InChIKey: ZIZCWUNKNLIXMX-WEVVVXLNSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 247.3, ALogP 4.11, HBA 2, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): O=C(O)[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@@H]1S(=O)(=O)CCc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: IYWLZQLIFMUDCK-MZBJOSPHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP9)
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 552.05, ALogP 4.25, HBA 7, HBD 1, PSA 119.22, QED 0.35
Compound (SMILES): O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3C2=O)CC[C@@H]1S(=O)(=O)CCc1ccc(-c2ccc(F)cc2)cc1
InChIKey: FSFVECJWHSGENK-MZBJOSPHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP9)
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 535.59, ALogP 4.23, HBA 5, HBD 1, PSA 108.82, QED 0.43
Compound (SMILES): O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3C2=O)CC[C@@H]1S(=O)(=O)CCc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: AKWUAHDLDRSRDC-MZBJOSPHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP9)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 552.05, ALogP 4.74, HBA 5, HBD 1, PSA 108.82, QED 0.41
Compound (SMILES): O=C(O)[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@@H]1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: IFCFGMLOBSUCSN-NWVWQQAFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP9)
Measurement: IC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 524, ALogP 4.07, HBA 7, HBD 1, PSA 119.22, QED 0.4
Compound (SMILES): O=C1N[C@H](C(=O)O)CSCCCCCCCC1CS
InChIKey: IEXLNMCXTFFDIL-DTIOYNMSSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Tested in vitro for the inhibition of angiotensin converting enzyme from rabbit lung
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 305.47, ALogP 2.19, HBA 4, HBD 3, PSA 66.4, QED 0.68
Compound (SMILES): CSc1ccc(-c2ccc(S[C@H]3CC[C@@H](Cn4c(=O)nc5ccccn5c4=O)[C@@H]3C(=O)O)cc2)cc1
InChIKey: FWGPCZGIMGDSOM-APTRMMRNSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP9)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 519.65, ALogP 4.52, HBA 8, HBD 1, PSA 93.67, QED 0.36
Compound (SMILES): Fc1ccc2[nH]cc(CCCNCCOc3cccc4[nH]ccc34)c2c1
InChIKey: PFSLDEREWKLRLJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Effective concentration against binding of radioligand [35S]GTP-gamma-S in CHO cells expressing human 5-hydroxytryptamine 1A receptor
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 351.43, ALogP 4.39, HBA 2, HBD 3, PSA 52.84, QED 0.41
Compound (SMILES): c1ccc2c(CCCNCCOc3cccc4[nH]ccc34)c[nH]c2c1
InChIKey: FJYSNFYXXFBCDC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Effective concentration against binding of radioligand [35S]GTP-gamma-S in CHO cells expressing human 5-hydroxytryptamine 1A receptor
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 333.44, ALogP 4.25, HBA 2, HBD 3, PSA 52.84, QED 0.42
Compound (SMILES): Fc1ccc2[nH]cc(CCCNCCOc3cccc4nccnc34)c2c1
InChIKey: VWAVMVBNSJOHSA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Effective concentration against binding of radioligand [35S]GTP-gamma-S in CHO cells expressing human 5-hydroxytryptamine 1A receptor
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 364.42, ALogP 3.85, HBA 4, HBD 2, PSA 62.83, QED 0.47
Compound (SMILES): COc1cc2c(CCNC(C)=O)c[nH]c2cc1O
InChIKey: OMYMRCXOJJZYKE-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 248.28, ALogP 1.56, HBA 3, HBD 3, PSA 74.35, QED 0.77
Compound (SMILES): N#Cc1ccc(-c2ccc(S[C@H]3CC[C@@H](Cn4c(=O)nc5ccccn5c4=O)[C@@H]3C(=O)O)cc2)cc1
InChIKey: GQVFUZHQNCWOMM-SSPYTLHUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP9)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 498.56, ALogP 3.67, HBA 8, HBD 1, PSA 117.46, QED 0.43
Compound (SMILES): O=C(O)[C@H]1[C@H](Cn2nc3n(c2=O)CCCCC3)CC[C@@H]1Sc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: XJZZRJAENCZOAK-APTRMMRNSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP9)
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 498.05, ALogP 5.36, HBA 6, HBD 1, PSA 77.12, QED 0.5
Compound (SMILES): O=C(O)[C@H]1[C@H](CN2NNc3ccsc3C2=O)CC[C@@H]1Sc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: IHWAKJKUYYZNCF-NDXORKPFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP9)
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 500.05, ALogP 5.63, HBA 6, HBD 3, PSA 81.67, QED 0.41
Compound (SMILES): O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3C2=O)CC[C@@H]1SCCc1ccc(-c2ccc(F)cc2)cc1
InChIKey: DZFFLJXATZFATL-MZBJOSPHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP9)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 503.6, ALogP 5.54, HBA 4, HBD 1, PSA 74.68, QED 0.41
Compound (SMILES): O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3C2=O)CC[C@@H]1SCCc1ccc(-c2ccccc2)cc1
InChIKey: UVAFSUYDCCCUTO-HRNNMHKYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP9)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 485.61, ALogP 5.4, HBA 4, HBD 1, PSA 74.68, QED 0.43
Compound (SMILES): O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3C2=O)CC[C@@H]1Sc1ccc(-c2ccccc2)cc1
InChIKey: CXRYZROMBCZZFO-IGKWTDBASA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP9)
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 457.55, ALogP 5.22, HBA 4, HBD 1, PSA 74.68, QED 0.51
Compound (SMILES): O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3C2=O)CC[C@@H]1SCc1ccc(-c2ccccc2)cc1
InChIKey: BHBDAWJEKOCFGP-TUSQITKMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP9)
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 471.58, ALogP 5.36, HBA 4, HBD 1, PSA 74.68, QED 0.47
Compound (SMILES): COc1ccccc1OCCNCCCc1c[nH]c2ccc(F)cc12
InChIKey: ZYYXVOLNZWMYHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Effective concentration against binding of radioligand [35S]GTP-gamma-S in CHO cells expressing human 5-hydroxytryptamine 1A receptor
Measurement: EC50 = 41.6 nM (pChEMBL 7.380000114440918)
Descriptors: MW 342.41, ALogP 3.92, HBA 3, HBD 2, PSA 46.28, QED 0.58
Compound (SMILES): O=C(O)[C@H]1[C@H](CN2NNc3[nH]cnc3C2=O)CC[C@@H]1Sc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: JIIMVBXHLBKVOM-SNRMKQJTSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP9)
Measurement: IC50 = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 483.98, ALogP 4.29, HBA 6, HBD 4, PSA 110.35, QED 0.41
Compound (SMILES): C(=C/c1ccc2ccccc2n1)\c1ccccc1
InChIKey: RLGKSXCGHMXELQ-ZRDIBKRKSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 231.3, ALogP 4.41, HBA 1, HBD 0, PSA 12.89, QED 0.64
Compound (SMILES): O=C(O)[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@@H]1Sc1ccc(-c2c[nH]nn2)cc1
InChIKey: CJLBNTMKOCAXSY-GKCIPKSASA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP9)
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 448.51, ALogP 2.85, HBA 8, HBD 2, PSA 126.65, QED 0.46
Compound (SMILES): COc1ccc(F)cc1OCCNCCc1c[nH]c2ccccc12
InChIKey: PDGNKMACWXAEOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition concentration against binding of radioligand [35S]GTP-gamma-S in CHO cells expressing 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 328.39, ALogP 3.53, HBA 3, HBD 2, PSA 46.28, QED 0.62
Compound (SMILES): CN[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
InChIKey: RKZSNTNMEFVBDT-MRVPVSSYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]7-OH-DPAT from human D3 receptor transfected in HEK293 cells measured after 60 mins by liquid scintillation counter
Measurement: Ki = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 203.25, ALogP 0.47, HBA 3, HBD 2, PSA 49.82, QED 0.71
Compound (SMILES): c1ccc2c(OCCNCCCc3c[nH]c4ccccc34)cccc2c1
InChIKey: LTMYWNLLSXEOLG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Effective concentration against binding of radioligand [35S]GTP-gamma-S in CHO cells expressing human 5-hydroxytryptamine 1A receptor
Measurement: EC50 = 60.8 nM (pChEMBL 7.21999979019165)
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: Effective concentration against binding of radioligand [35S]GTP-gamma-S in CHO cells expressing human 5-hydroxytryptamine 1A receptor
Measurement: EC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 360.4, ALogP 4.06, HBA 3, HBD 2, PSA 46.28, QED 0.57
Compound (SMILES): CCCc1c(-c2ccc(O)cc2)nn(-c2ccc(O)cc2)c1-c1ccc(O)cc1
InChIKey: IOTXSIGGFRQYKW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 386.45, ALogP 5.28, HBA 5, HBD 3, PSA 78.51, QED 0.44
Compound (SMILES): CN1c2ccc(Cl)cc2C(c2ccccc2)=NCC1CCNC(=O)c1cc2ccccc2[nH]1
InChIKey: BPJBSDPXZNRLRE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against Opioid receptor mu 1 using [3H]-DAMGO as radioligand in guinea pig brain
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 456.98, ALogP 5.3, HBA 3, HBD 2, PSA 60.49, QED 0.43
Compound (SMILES): CC1=C(CCN2CCOCC2)c2ccccc2/C1=C/c1cccc2ccccc12
InChIKey: XVYHROZUQPHJKX-ZXVVBBHZSA-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 = 2.05 nM (pChEMBL 8.6899995803833)
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 wild type enzyme using malachite green assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Trypsin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35030
Assay: Beta-Trypsin inhibitory activity of compound was determined
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of human dopamine D3 receptor
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells by Ca2+ flux assay
Measurement: EC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 397.52, ALogP 5.51, HBA 3, HBD 0, PSA 21.7, QED 0.57
Compound (SMILES): N=C(N)c1ccc(N)cc1
InChIKey: WPANETAWYGDRLL-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 135.17, ALogP 0.55, HBA 2, HBD 3, PSA 75.89, QED 0.3
Compound (SMILES): N=C(N)c1cc2cc(-c3cccc(-c4ccccc4)c3O)[nH]c2cc1Cl
InChIKey: FEKRWNWZMOSVBX-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 = 1700 nM (pChEMBL 5.769999980926514)
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 X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
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): CN1c2ccc(Cl)cc2C(c2ccccc2)=NCC1CCNC(=O)c1ccc(F)cc1
InChIKey: FLRKSGDCJCTWFD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 in guinea pig.
Measurement: Ki = 4.786 nM (pChEMBL 8.319999694824219)
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity against Cholecystokinin type B receptor using [3H](MeNLE28,31)-CCK-8 as radioligand in guinea pig cerebral cortex.
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
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 X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
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: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against Opioid receptor mu 1 using [3H]-DAMGO as radioligand in guinea pig brain
Measurement: Ki > 100 nM (pChEMBL 7)
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), Homo sapiens
UniProt: P04818
Assay: Inhibitory concentration against isolated 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 X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki > 75000 nM (pChEMBL 4.125)
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(Gln55His) enzyme using malachite green assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
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), Rattus norvegicus
UniProt: P45352
Assay: Inhibitory concentration against isolated rat 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 X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
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 X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
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: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
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), Cavia porcellus
UniProt: O08703
Assay: Inhibition of ERG in guinea pig ventricular myocytes assessed as blockade of rapid delayed rectifier potassium current by whole cell patch-clamp technique
Measurement: IC50 = 180 nM (pChEMBL 6.75)
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: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against Opioid receptor mu 1 using [3H]-DAMGO as radioligand in guinea pig brain
Measurement: Ki = 2.26 nM (pChEMBL 8.649999618530273)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist potency was measured using GTP gamma-[35S] binding assay
Measurement: EC50 = 211 nM (pChEMBL 6.679999828338623)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of bovine trypsin.
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity against Cholecystokinin type B receptor using [3H](MeNLE28,31)-CCK-8 as radioligand in guinea pig cerebral cortex.
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 423.97, ALogP 4.88, HBA 4, HBD 1, PSA 44.7, QED 0.64
Compound (SMILES): CN1C2CCC1C(C(=O)Oc1ccccc1)C(c1ccc(I)cc1)C2
InChIKey: YGQAUDOSACJSSX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake by rat striatal dopamine transporter
Measurement: Ki = 6.85 nM (pChEMBL 8.15999984741211)
Descriptors: MW 447.32, ALogP 4.46, HBA 3, HBD 0, PSA 29.54, QED 0.4
Compound (SMILES): CN(C)[C@@H]1Cc2ccccc2[C@@H](c2ccccc2)C1
InChIKey: DXJUCAUQIHNOAF-SJLPKXTDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 251.37, ALogP 3.69, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CCCNC(C)C(=O)Nc1ccccc1C
InChIKey: MVFGUOIZUNYYSO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 21000 nM (pChEMBL 4.679999828338623)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake by rat striatal dopamine transporter
Measurement: Ki = 2.79 nM (pChEMBL 8.550000190734863)
Descriptors: MW 413.3, ALogP 3.81, HBA 3, HBD 0, PSA 29.54, QED 0.56