lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(CC[C@H](CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: PGKXDIMONUAMFR-AREMUKBSSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: The compound was evaluated for the inhibition of [125I]NKA binding to Tachykinin receptor 2 from rat duodenum membranes
Measurement: Ki = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 552.55, ALogP 6.37, HBA 3, HBD 1, PSA 52.65, QED 0.34
Compound (SMILES): Brc1c(NC2=NCCS2)ccc2nccnc12
InChIKey: KSVHJUZGYJOCLG-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity for human Alpha-2B adrenergic receptor from cultured Y-1 cells using [3H]rauwolscine
Measurement: Ki = 17378.01 nM (pChEMBL 4.760000228881836)
Descriptors: MW 309.19, ALogP 2.91, HBA 5, HBD 1, PSA 50.17, QED 0.88
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: YXXIQAWIZFAIOP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 469.34, ALogP 2.38, HBA 6, HBD 2, PSA 129.85, QED 0.16
Compound (SMILES): COCCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc4ccccn34)n2)cc1
InChIKey: JDXDUTOQTGQWJD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 438.51, ALogP 2.85, HBA 8, HBD 2, PSA 110.51, QED 0.39
Compound (SMILES): O=C1CC(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21
InChIKey: SBHXYTNGIZCORC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.25, ALogP 2.22, HBA 6, HBD 4, PSA 107.22, QED 0.6
Compound (SMILES): Ic1c(NC2=NCCN2)ccc2nccnc12
InChIKey: YYTGOWDNUUXBGS-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity for human alpha-2B adrenoceptor from cultured Y-1 cells using [3H]rauwolscine
Measurement: Ki = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 339.14, ALogP 1.61, HBA 5, HBD 2, PSA 62.2, QED 0.78
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: UTERPWJSMDDIGY-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 521.31, ALogP 3.05, HBA 6, HBD 2, PSA 129.85, QED 0.22
Compound (SMILES): CN1C2CCC1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2
InChIKey: OCAXFDULERPAJM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at human dopamine receptor D4
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 341.88, ALogP 5.07, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5
InChIKey: ZYESGPQRGYSCFE-SXOXXYQQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Compound was evaluated for its binding affinity to CHO cells expressing cloned human Opioid receptor kappa 1 by displacing [3H]U-69593
Measurement: Ki = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 457.57, ALogP 3.07, HBA 5, HBD 4, PSA 94.74, QED 0.48
Compound (SMILES): Clc1c(NC2=NCCN2)ccc2nccnc12
InChIKey: VJQWCCBDYLTRPZ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity for human Alpha-2B adrenergic receptor from cultured Y-1 cells using [3H]rauwolscine
Measurement: Ki = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 247.69, ALogP 1.65, HBA 5, HBD 2, PSA 62.2, QED 0.8
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1Oc2ccccc2O[C@H]1c1ccc(C)cc1
InChIKey: UNHGFWKSHHCRHF-DQEYMECFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat hypocampus membrane using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 888.9 nM (pChEMBL 6.050000190734863)
Descriptors: MW 435.52, ALogP 4.56, HBA 6, HBD 1, PSA 58.18, QED 0.5
Compound (SMILES): O=C(NC1N=C(c2ccccc2F)c2ccccc2NC1=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: NVGAHZIIMBGMBF-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of [125I]gastrin binding to guinea pig gastric glands
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 446.87, ALogP 4.51, HBA 3, HBD 3, PSA 86.35, QED 0.43
Compound (SMILES): Brc1c(NC2=NCCO2)ccc2nccnc12
InChIKey: HBHGSUXQIQVLPX-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity for human Alpha-2C adrenergic receptor from cultured LM(tk-) cells using [3H]- prazosin
Measurement: Ki = 48977.88 nM (pChEMBL 4.309999942779541)
Descriptors: MW 293.12, ALogP 2.19, HBA 5, HBD 1, PSA 59.4, QED 0.88
Compound (SMILES): CN1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1
InChIKey: BOFPIRRSGDHUCZ-QUCCMNQESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro inhibition of [3H]dopamine uptake in rat brain synaptosomes
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 328.41, ALogP 3.79, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): CN1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1
InChIKey: BOFPIRRSGDHUCZ-AZUAARDMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro inhibition of [3H]dopamine uptake in rat brain synaptosomes
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 328.41, ALogP 3.79, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): Cc1cc(C(C)C)cc(C)c1CC1=NCCN1
InChIKey: NTSMKZTVZAMTDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Tested for 5-hydroxytryptamine 1D like receptor-mediated vascular effect in rabbit saphenous vein (RSV)
Measurement: EC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 230.35, ALogP 2.97, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): CN1C(=O)C(NC(=O)c2cc3ccccc3n2C)N=C(c2ccccc2F)c2ccccc21
InChIKey: OIVTVLWHNZZBJN-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of [125I]gastrin binding to guinea pig gastric glands
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 440.48, ALogP 3.89, HBA 4, HBD 1, PSA 66.7, QED 0.53
Compound (SMILES): O=C1Nc2ccc(C(=O)c3ccco3)cc2/C1=C/c1cc(Cl)c(O)c(Cl)c1
InChIKey: XKTUKRBLWOHYIL-MLPAPPSSSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 (unknown origin)
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 400.22, ALogP 5.02, HBA 4, HBD 2, PSA 79.54, QED 0.48
Compound (SMILES): O=C(O)COc1ccc(OCCNC[C@H](O)COc2ccccc2)cc1
InChIKey: MXWICZOXPUWAHY-HNNXBMFYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Compound was tested for its binding affinity against beta3 adrenergic receptor in CHO cell membrane using [125I]iodocyanopindolol as the radioligand.
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 361.39, ALogP 1.56, HBA 6, HBD 3, PSA 97.25, QED 0.49
Compound (SMILES): CC(C)CN(Cc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1)CC(C)C
InChIKey: XLZIDLAEMCIGER-KJOZOQRMSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 3.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1555.93
Compound (SMILES): C[C@H](Cc1ncc(CCCC(=O)O)s1)NCC(O)c1cccc(Cl)c1
InChIKey: LULIDPWYMOAXGN-ZGTOLYCTSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Compound was tested for its binding affinity against beta3 adrenergic receptor in CHO cell membrane using [125I]iodocyanopindolol as the radioligand.
Measurement: Ki = 36500 nM (pChEMBL 4.440000057220459)
Descriptors: MW 382.91, ALogP 3.46, HBA 5, HBD 3, PSA 82.45, QED 0.59
Compound (SMILES): C[C@H](Cc1ncc(CCCC(=O)O)s1)NC[C@H](O)COc1ccccc1
InChIKey: BVBIXDIVUVDTEU-CABCVRRESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Compound was tested for its binding affinity against beta3 adrenergic receptor in CHO cell membrane using [125I]iodocyanopindolol as the radioligand.
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 378.49, ALogP 2.51, HBA 6, HBD 3, PSA 91.68, QED 0.53
Compound (SMILES): c1ccc(-c2nc3ccccc3[nH]2)nc1
InChIKey: YNFBMDWHEHETJW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Dissociation constant when binding to FK506 binding protein (FKBP).
Measurement: Kd = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 195.22, ALogP 2.62, HBA 2, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3ccncc3)cc2)cc1CCCN(C)C
InChIKey: OARBZUBLNNFTMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor in HeLa transfected cell type using [3H]8-OH-DPAT as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 389.5, ALogP 4.5, HBA 4, HBD 1, PSA 54.46, QED 0.62
Compound (SMILES): COc1cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c(O)c1OC
InChIKey: IMEYGBIXGJLUIS-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of CYP1B1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin
Measurement: Ki > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 330.29, ALogP 2.59, HBA 7, HBD 3, PSA 109.36, QED 0.63
Compound (SMILES): S=C(NCCCCCc1c[nH]cn1)NCc1ccc(Cl)cc1
InChIKey: HEMGHPXVGLAJGV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro inhibitory effect of histamine H3 antagonist on the electrically evoked contractile response of isolated guinea pig jejunum segments.
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 336.89, ALogP 3.44, HBA 2, HBD 3, PSA 52.74, QED 0.51
Compound (SMILES): C[C@@H](O)[C@@H](NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]([C@@H](C)O)C(=O)N1)C(=O)O
InChIKey: KEKAEHDXIJNAIJ-ARNWWDNFSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: compound was tested for the inhibition of human somatostatin receptor 5 (hSSTR5)
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 1033.24
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2[N+](=O)[O-])C(C)C(=O)NO)cc1
InChIKey: XVUIGVGFVWRFJO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 409.42, ALogP 1.69, HBA 7, HBD 2, PSA 139.08, QED 0.38
Compound (SMILES): NC(=O)N(O)CCC#Cc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)o1
InChIKey: CJHFYNOETGOKCU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in an RBL-2H3 cell lysate
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 494.54, ALogP 3.98, HBA 5, HBD 2, PSA 86.18, QED 0.29
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3ccc(F)cc32)CC1
InChIKey: BOFPIRRSGDHUCZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for dopamine receptor D1, activity is expressed as IC50 values.
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 328.41, ALogP 3.79, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nnn[nH]3)cc1)C(=O)CC2
InChIKey: ADXGNEYLLLSOAR-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.47, ALogP 3.42, HBA 6, HBD 1, PSA 100.55, QED 0.55
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)C(F)(F)F
InChIKey: RFFLKYMPEXAZRV-VJDGMENDSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Compound was tested for inhibition of human leucocyte elastase (HLE)
Measurement: IC50 < 60 nM (pChEMBL 7.2220001220703125)
Descriptors: MW 750.77, ALogP 0, HBA 9, HBD 7, PSA 257.48, QED 0.09
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1N1CCN(C)CC1
InChIKey: BRWASLBCBODGKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat hippocampus using [3H]8-OH-DPAT
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 497.6, ALogP 5.03, HBA 7, HBD 1, PSA 83.73, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(C(=O)N(C)C)cc3C)cc2)cc1N1CCN(C)CC1
InChIKey: DGLGRPPFBPHHJR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat hippocampus using [3H]8-OH-DPAT
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 486.62, ALogP 4.38, HBA 5, HBD 1, PSA 65.12, QED 0.56
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(N)=O
InChIKey: FOTNQQWAHYIBKE-CVUOCSEZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30098
Assay: Concentration producing half-maximal inhibition of specific binding of [3H]senktide to Tachykinin receptor 3 in the guinea pig cerebral cortex
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 911.1, ALogP -1.67, HBA 11, HBD 10, PSA 332.97, QED 0.04
Compound (SMILES): C[C@H](Cc1ncc(CCCCC(=O)O)s1)NC[C@H](O)COc1ccccc1
InChIKey: NMTNMGBESHYBOM-CVEARBPZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Compound was tested for its binding affinity against beta3 adrenergic receptor in CHO cell membrane using [125I]iodocyanopindolol as the radioligand.
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 392.52, ALogP 2.9, HBA 6, HBD 3, PSA 91.68, QED 0.45
Compound (SMILES): C[C@H](Cc1ncc(CCC(=O)O)s1)NC[C@H](O)COc1ccccc1
InChIKey: RADSZQZWYHKGEG-KGLIPLIRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Compound was tested for its binding affinity against beta3 adrenergic receptor in CHO cell membrane using [125I]iodocyanopindolol as the radioligand.
Measurement: Ki = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 364.47, ALogP 2.12, HBA 6, HBD 3, PSA 91.68, QED 0.57
Compound (SMILES): Fc1ncccc1OC[C@@H]1CCN1
InChIKey: GVOOYVOZPRROMP-ZETCQYMHSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha2beta4 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 182.2, ALogP 0.96, HBA 3, HBD 1, PSA 34.15, QED 0.71
Compound (SMILES): C[C@H](Cc1ncc(CCC(=O)O)s1)NCC(O)c1cccc(Cl)c1
InChIKey: PBKVLEACLGKCJH-ZRKZCGFPSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Compound was tested for its ability to stimulate adenylyl cyclase activity in CHO Beta-3 adrenergic receptor cell membrane.
Measurement: EC50 = 27595 nM (pChEMBL 4.559999942779541)
Descriptors: MW 368.89, ALogP 3.07, HBA 5, HBD 3, PSA 82.45, QED 0.63
Compound (SMILES): O=C(O)c1ccccn1
InChIKey: SIOXPEMLGUPBBT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Aeromonas hydrophila
UniProt: Q44079
Assay: Inhibition of Aeromonas hydrophila beta lactamase CphA at pH 8.0
Measurement: Ki = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 123.11, ALogP 0.78, HBA 2, HBD 1, PSA 50.19, QED 0.6
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2c1
InChIKey: IDFDGLCIRPBHPZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to f10a
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 430.42, ALogP 4.03, HBA 5, HBD 5, PSA 166.33, QED 0.13
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCCC1)c1cccc(N/C(S)=N/c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)c1
InChIKey: BNQHZDZAQDLXCJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for the inhibition of Opioid receptor kappa1 binding to guinea pig brain membranes, using 1 nM [3H]- U69,593 as radioligand
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 795.75, ALogP 9.14, HBA 7, HBD 4, PSA 135.68, QED 0.05
Compound (SMILES): N[C@H](CCC(=O)O)C(=O)O
InChIKey: WHUUTDBJXJRKMK-GSVOUGTGSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Effect on Metabotropic glutamate receptor 3
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): Nc1n(Cc2ccccc2)c2ccccc2[n+]1CCCCCCCCCCCC[n+]1c(N)n(Cc2ccccc2)c2ccccc21.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.O=C(O)C(=O)O.O=C([O-])C(=O)[O-]
InChIKey: HIALZLKDTLTHBU-NFEBPPNTSA-N
Target: HPr kinase/phosphorylase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: O34483
Assay: Inhibition of histidine containing protein in kinase assay with ADP
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 1042.09
Compound (SMILES): COC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: OKHORWCUMZIORR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Evaluated for binding affinity against recombinant human peripheral cannabinoid receptor 2
Measurement: Ki = 4021 nM (pChEMBL 5.400000095367432)
Descriptors: MW 371.82, ALogP 4.02, HBA 5, HBD 0, PSA 57.53, QED 0.65
Compound (SMILES): O=C1NCCN1CCN1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccccc32)CC1
InChIKey: GHAMYXPEZSUOCU-XZOQPEGZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro inhibition of [3H]dopamine uptake in rat brain synaptosomes
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 408.52, ALogP 3.05, HBA 3, HBD 1, PSA 38.82, QED 0.83
Compound (SMILES): O=C(O)c1cc(O)c2ccc(Cl)cc2n1
InChIKey: UAWVRVFHMOSAPU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 223.62, ALogP 2.29, HBA 3, HBD 2, PSA 70.42, QED 0.78
Compound (SMILES): Cc1cc(C)c(Nc2ncnc(Nc3ccc(C#N)cc3)n2)c(C)c1
InChIKey: SOPKWXMQSHLEKD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 LAI reverse transcriptase
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 330.4, ALogP 4.16, HBA 6, HBD 2, PSA 86.52, QED 0.75
Compound (SMILES): N#Cc1ccc(Nc2cc(N)nc(Cc3c(Cl)cccc3Cl)n2)cc1
InChIKey: GMYCBNINQOTMAK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y188L mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.24, ALogP 4.57, HBA 5, HBD 2, PSA 87.62, QED 0.7
Compound (SMILES): CCCN(CCCOc1cccc(Cl)c1)C1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: KTENZVQFGHICMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D receptor alpha expressed in CHO cells, by using [3H]5-HT as radioligand
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 424.97, ALogP 5.67, HBA 3, HBD 1, PSA 45.33, QED 0.36
Compound (SMILES): C=CCN(CCC)C1CCc2ccc3[nH]ccc3c2C1
InChIKey: IDHCAJSSWVNHQO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D receptor alpha expressed in CHO cells, by using [3H]5-HT as radioligand
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 268.4, ALogP 3.92, HBA 1, HBD 1, PSA 19.03, QED 0.81
Compound (SMILES): N#Cc1ccc(Nc2nc(N)cc(Cc3c(Cl)cccc3Cl)n2)cc1
InChIKey: OJJVULINVLFCDX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y188L mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 370.24, ALogP 4.57, HBA 5, HBD 2, PSA 87.62, QED 0.7
Compound (SMILES): CC(C)(C)NC(=O)N1CCN(C(=O)N2C(=O)[C@H](CC3CCNCC3)[C@H]2C(=O)O)CC1
InChIKey: PSVQYWPWPKKKLA-CABCVRRESA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Inhibitory activity against plasmin
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 423.51, ALogP 0.53, HBA 5, HBD 3, PSA 122.29, QED 0.57
Compound (SMILES): CSc1ccc(C(F)(F)F)cc1NCC1=NCCN1
InChIKey: GBSLCSDIFSTSOZ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Affinity to human Alpha-2A adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 289.33, ALogP 2.84, HBA 4, HBD 2, PSA 36.42, QED 0.84
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1ccccc1
InChIKey: NEUSVAOJNUQRTM-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Compound was evaluated for inhibition of human ABCB11 in an in vitro assay with cellular components measured by filtration, liquid scintillation counting
Measurement: AC50 = 58999.7 nM (pChEMBL 4.230000019073486)
Descriptors: MW 304.54, ALogP 6.46, HBA 0, HBD 0, PSA 3.88, QED 0.26
Compound (SMILES): Nc1ccc(SC[C@@H]2CO[C@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
InChIKey: VYNIUBZKEWJOJP-UNMCSNQZSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Binding affinity for corticoid 11-beta-hydroxylase
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 429.97, ALogP 4.66, HBA 6, HBD 1, PSA 62.3, QED 0.42
Compound (SMILES): Nc1ccc(SC[C@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
InChIKey: VYNIUBZKEWJOJP-IFMALSPDSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Binding affinity for progesterone 17-alpha,20-lyase
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 429.97, ALogP 4.66, HBA 6, HBD 1, PSA 62.3, QED 0.42
Compound (SMILES): O=C(O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N1CCN(C(=O)Cc2ccc(OCc3ccccc3)cc2)CC1
InChIKey: FYVVIEIXYWNGDL-VPUSJEBWSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against Urokinase-type plasminogen activator
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 548.64, ALogP 2.37, HBA 6, HBD 2, PSA 119.49, QED 0.49
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: JGQHJNHOTSHMQR-JYZGIZETSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Functional activity at the mouse melanocortin 5 receptor
Measurement: EC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 1265.4
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: SYHQUPOPQRNSKD-MWENBVLMSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 4.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1485.8
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(CN)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC1=O
InChIKey: MTMPCPNOILQDFF-YQQYPUKXSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 4.
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1443.72
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(-c3n[nH]c(N)n3)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC1=O
InChIKey: PPGNOEGUZVQNDQ-QLOVBTAGSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 4.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1496.74
Compound (SMILES): Cc1cc(C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1Cl
InChIKey: HQGAUHGLDUZZOL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y188L mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 374.84, ALogP 4.98, HBA 6, HBD 2, PSA 97.42, QED 0.67
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@@H]1CSSC[C@H](C(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCCCN)NC1=O
InChIKey: ZIHRAPFYJSDXSV-GSUAPFLGSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 4.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1523.81
Compound (SMILES): CCN(CC)C(=N)NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@@H](C)O)NC1=O
InChIKey: KQECKNLMOCTCPM-OKICCPFZSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 4.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1493.82
Compound (SMILES): Cc1cnc(Nc2ccc(C#N)cc2)nc1Nc1c(C)cc(C#N)cc1C
InChIKey: YALKQTNPKCPCSL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y188L mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 354.42, ALogP 4.63, HBA 6, HBD 2, PSA 97.42, QED 0.71
Compound (SMILES): Cc1cc(C)cc(C(=O)N(C)[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1
InChIKey: UZDORQWMYRRLQV-JHOUSYSJSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 573.69, ALogP 5.95, HBA 3, HBD 3, PSA 102.5, QED 0.19
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(C(=O)N(C)C)c2)c1F
InChIKey: WBQTWIMCPJDTPA-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was tested for inhibitory activity against bovine trypsin
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 426.42, ALogP 4.24, HBA 5, HBD 2, PSA 101.53, QED 0.45
Compound (SMILES): COc1ccc(S(C)(=O)=O)c(NCC2=NCCN2)c1
InChIKey: WURKOHONKFWQNR-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Affinity to human Alpha-2A adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 283.35, ALogP 0.51, HBA 6, HBD 2, PSA 79.79, QED 0.82
Compound (SMILES): COc1ccc(SC)c(NCC2=NCCN2)c1
InChIKey: NMTCRDZBJDXVCH-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Affinity to human Alpha-2A adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 251.35, ALogP 1.83, HBA 5, HBD 2, PSA 45.65, QED 0.78
Compound (SMILES): CSc1c(F)cccc1NCC1=NCCN1
InChIKey: QJUBRJKAGWBYDR-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Affinity to human Alpha-2A adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 239.32, ALogP 1.96, HBA 4, HBD 2, PSA 36.42, QED 0.79
Compound (SMILES): O=C(Cc1nc(-c2ccccn2)cc2ccccc12)c1ccccc1
InChIKey: AHTFEEDQBLMEDO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-DPCPX from Adenosine A1 receptor of rat cortical membrane
Measurement: Ki = 240000 nM (pChEMBL 3.619999885559082)
Descriptors: MW 324.38, ALogP 4.72, HBA 3, HBD 0, PSA 42.85, QED 0.51
Compound (SMILES): Nc1nc2ccc(Cl)cc2n2c(-c3ccccc3)nnc12
InChIKey: PBENJWAFQLORQL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 295.73, ALogP 3.18, HBA 5, HBD 1, PSA 69.1, QED 0.59
Compound (SMILES): Cc1nnc2c(NC(C)C)nc3ccccc3n12
InChIKey: ZJNUTAGVLKRYRI-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 241.3, ALogP 2.41, HBA 5, HBD 1, PSA 55.11, QED 0.75
Compound (SMILES): CCOc1ccccc1OCC1CNCCO1
InChIKey: YWPHCCPCQOJSGZ-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Compound was evaluated for inhibition of human PDE6A in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 237.3, ALogP 1.45, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: LUCUFURZWPZEOH-HJOGWXRNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Functional activity at the mouse melanocortin 4 receptor
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 548.65, ALogP -0.03, HBA 5, HBD 7, PSA 210.58, QED 0.08
Compound (SMILES): Cc1cc(C)c(Nc2ccnc(Nc3ccc(C#N)cc3)n2)c(C)c1
InChIKey: ILAYIAGXTHKHNT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus 1 subtype B reverse transcriptase DNA-dependent DNA polymerase activity by gel-based primer extension assay
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 329.41, ALogP 4.76, HBA 5, HBD 2, PSA 73.63, QED 0.72
Compound (SMILES): N#Cc1ccc(Nc2cc(Cc3c(Cl)cccc3Cl)nc(N)n2)cc1
InChIKey: MNRCVDCRFODXQB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y188L mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.24, ALogP 4.57, HBA 5, HBD 2, PSA 87.62, QED 0.7
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: FJRAPOZDHJLSPN-KVMFXWMESA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 4.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1501.8
Compound (SMILES): N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1
InChIKey: JAPHQRWPEGVNBT-UTUOFQBUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.77, ALogP 0.71, HBA 4, HBD 3, PSA 112.73, QED 0.69
Compound (SMILES): Cc1cc(C)cc(C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1
InChIKey: JFNANCYIHVAEQV-RRPNLBNLSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Ability to inhibit [125I]ET1 binding to the Endothelin A receptor from porcine lung membranes was evaluated
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 497.6, ALogP 4.28, HBA 3, HBD 3, PSA 102.5, QED 0.32
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccc([N+](=O)[O-])cc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: FUOUCIQUILKEFM-VYMISZHVSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 4.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1541.82
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: RIZGPPUETXBJKW-KVMFXWMESA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 4.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1501.8
Compound (SMILES): CO[C@@]1(NC(=O)C(C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21
InChIKey: JWCSIUVGFCSJCK-CAVRMKNVSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 520.48, ALogP -1.13, HBA 12, HBD 4, PSA 206.3, QED 0.13
Compound (SMILES): Cc1cc(C#N)cc(C)c1Nc1ncnc(Nc2ccc(C#N)cc2)n1
InChIKey: SRWPURYQLUYTFE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 LAI reverse transcriptase
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 341.38, ALogP 3.72, HBA 7, HBD 2, PSA 110.31, QED 0.74
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1NCC1=NCCN1
InChIKey: XDUYFOWMTMCCEI-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Affinity to human Alpha-2A adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 281.38, ALogP 1.28, HBA 5, HBD 2, PSA 70.56, QED 0.85
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Nc3ccc(OS(=O)(=O)C(F)(F)F)cc32)CC1
InChIKey: XKXPMSXRABANAG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor from rat frontal cortex using [3H]ketanserin as radioligand
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 440.45, ALogP 3.3, HBA 7, HBD 1, PSA 74.24, QED 0.57
Compound (SMILES): CN1CCN(C2=Nc3cc(OS(C)(=O)=O)ccc3Nc3ccccc32)CC1
InChIKey: CCMSWCPOSSFEQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards 5-HT2C receptor from rat using [3H]mesulergine as radioligand
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 386.48, ALogP 2.41, HBA 7, HBD 1, PSA 74.24, QED 0.8
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCNC(N)=O)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: QKUJLDUSHLWKBM-JUIILJOSSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 4.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1544.82
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](NC(N)=O)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccc(O)c(I)c3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: XIXSIVOZTMCYOE-JQTYVFQESA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 4.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1670.72
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCNC(N)=O)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: QKUJLDUSHLWKBM-KVMFXWMESA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 4.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1544.82
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: UKGIKHPFMXOGRF-MGRIXDKQSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 4.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1648.97
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: SYHQUPOPQRNSKD-SQQREMNGSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 4.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1485.8
Compound (SMILES): CN1CCN(C2=Nc3cc(OS(=O)(=O)C(F)(F)F)ccc3Nc3ccccc32)CC1
InChIKey: RDPIPNDQCUEYHW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Inhibition of [3H]mesulergine binding to 5-hydroxytryptamine 2C receptor in rat brain membranes
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 440.45, ALogP 3.3, HBA 7, HBD 1, PSA 74.24, QED 0.57
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Nc3ccc(OS(C)(=O)=O)cc32)CC1
InChIKey: OUTHAVMRGGWPSK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards 5-HT2C receptor from rat using [3H]mesulergine as radioligand
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 386.48, ALogP 2.41, HBA 7, HBD 1, PSA 74.24, QED 0.8
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2ccccc21
InChIKey: PLZWYQYDWCXHTF-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha5beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 250.3, ALogP 2.5, HBA 2, HBD 0, PSA 32.67, QED 0.77
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(N)=O)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: QLVKKYGVIQGKCF-SEYGNWCUSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 4.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1692
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: CNVFMWCHKTZLEJ-HATJLPCXSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 4.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1660
Compound (SMILES): C/C(=N\N=C(/N)S)c1ccccc1
InChIKey: JMULZUQMMLAALR-YRNVUSSQSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Reversible competitive inhibition of mushroom tyrosinase after 10 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 193.28, ALogP 1.66, HBA 2, HBD 2, PSA 50.74, QED 0.32
Compound (SMILES): CSc1cc(F)ccc1NCC1=NCCN1
InChIKey: XBBHVMXFPPVGMX-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Affinity to human Alpha-2A adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 239.32, ALogP 1.96, HBA 4, HBD 2, PSA 36.42, QED 0.79
Compound (SMILES): O=C(CCCN1CCN(CC2CC(=O)c3ccccc3C2)CC1)c1ccc(F)cc1
InChIKey: WIVGCTVBLDUZMD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibitory constant for human 5-hydroxytryptamine 2A receptor transfected in to CHO cells
Measurement: Ki = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 408.52, ALogP 3.85, HBA 4, HBD 0, PSA 40.62, QED 0.65
Compound (SMILES): CN1CCN=C1c1cccc(Oc2nc(Oc3cc(C(=N)N)ccc3O)c(F)c(N(C)CC(=O)O)c2F)c1
InChIKey: NPNSVNGQJGRSNR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against Coagulation factor X
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 526.5, ALogP 3.15, HBA 9, HBD 4, PSA 157.59, QED 0.24
Compound (SMILES): O=C1Nc2ccccc2Nc2ncccc21
InChIKey: SFRAVXBSPHJEBZ-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 211.22, ALogP 2.39, HBA 3, HBD 2, PSA 54.02, QED 0.7
Compound (SMILES): CS(=O)(=O)Nc1ccc(F)c([C@@H](O)CN)c1
InChIKey: XYLJNMCMDOOJRW-VIFPVBQESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist potency at Alpha-1 adrenergic receptor assayed in rat-1 fibroblasts expressing human Alpha-1 adrenergic receptor
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 248.28, ALogP 0.19, HBA 4, HBD 3, PSA 92.42, QED 0.71
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Sc3ccc(OS(=O)(=O)C(F)(F)F)cc32)CC1
InChIKey: PZIGTEKDSRHYIT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human Dopamine receptor D3
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 457.5, ALogP 3.71, HBA 7, HBD 0, PSA 62.21, QED 0.51
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Oc3ccc(OS(=O)(=O)C(F)(F)F)cc32)CC1
InChIKey: DQNCRNVCBHYBQP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human Dopamine receptor D3
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 441.43, ALogP 3.35, HBA 7, HBD 0, PSA 71.44, QED 0.53