lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): S=C(NCCCCCc1c[nH]cn1)NCc1ccc(Cl)cc1
InChIKey: HEMGHPXVGLAJGV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells by CRE-beta galactosidase reporter gene assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 336.89, ALogP 3.44, HBA 2, HBD 3, PSA 52.74, QED 0.51
Compound (SMILES): COc1cc(OC)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1OC
InChIKey: ZBPNNDQNWJYZGC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase in rat basophilic leukemia cells.
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 344.32, ALogP 2.9, HBA 7, HBD 2, PSA 98.36, QED 0.7
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), Rattus norvegicus
UniProt: P30938
Assay: Compound was tested for the inhibition of rSSTR5
Measurement: IC50 = 1.04 nM (pChEMBL 8.979999542236328)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 409.42, ALogP 1.69, HBA 7, HBD 2, PSA 139.08, QED 0.38
Compound (SMILES): COC1=CC(=O)C(OC(=O)C2CC2)=CC1=O
InChIKey: SIQADLYSPFZIFV-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Concentration required to achieve 50% inhibition against 4-Hydroxyphenylpyruvate dioxygenase (HPPD) from pig liver; (observed value)
Measurement: IC50 = 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 222.2, ALogP 0.51, HBA 5, HBD 0, PSA 69.67, QED 0.51
Compound (SMILES): Cc1ccccc1C(O)=C1C(=O)CCCC1=O
InChIKey: HITZJWHONAXXPD-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Concentration required to achieve 50% inhibition against 4-Hydroxyphenylpyruvate dioxygenase (HPPD) from pig liver; (observed value)
Measurement: IC50 = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 230.26, ALogP 2.59, HBA 3, HBD 1, PSA 54.37, QED 0.46
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), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase in a human whole blood assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 328.41, ALogP 3.79, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): CC1(C)SSC[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccc(O)c(I)c2)NC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: NXLJKZAAHWHFCS-YLYTWGDESA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck kinase against 100 uM cdc2 substrate
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 1277.28
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccncc3)cc2)cc1N1CCN(C)CC1
InChIKey: PZKHOJOINFYJRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat hippocampus with [3H]8-OH-DPAT
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 402.5, ALogP 3.76, HBA 5, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nnn[nH]3)cc1)C(=O)CC2
InChIKey: ADXGNEYLLLSOAR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.47, ALogP 3.42, HBA 6, HBD 1, PSA 100.55, QED 0.55
Compound (SMILES): CC(C#Cc1ccc(CN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)o1)N(O)C(N)=O
InChIKey: FJXRDARXFNFHEP-NBXNUCLWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase in a human whole blood assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 493.01, ALogP 4.35, HBA 5, HBD 2, PSA 86.18, QED 0.3
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: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of hepatitis C virus (HCV) NS3 protease.
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
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 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1B receptor in rat striatal membrane with [125I]- iodocyanopindolol
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 497.6, ALogP 5.03, HBA 7, HBD 1, PSA 83.73, QED 0.4
Compound (SMILES): COC(=O)Cc1c(C)n(C(=O)c2ccccc2Cl)c2ccc(OC)cc12
InChIKey: HYNDOCFHNYVELW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Evaluated for binding affinity against recombinant human central cannabinoid receptor 1
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 371.82, ALogP 4.02, HBA 5, HBD 0, PSA 57.53, QED 0.65
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3ccc(C(=O)O)cc3C)cc2)cc1CCCN(C)C
InChIKey: ARUYHNGXUSSPTH-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 < 10000 nM (pChEMBL 5)
Descriptors: MW 446.55, ALogP 5.12, HBA 4, HBD 2, PSA 78.87, QED 0.48
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 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1B receptor in rat striatal membrane with [125I]- iodocyanopindolol
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
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: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Concentration producing half-maximal inhibition of specific binding of. [125I]neurokinin A to NK-2 receptors in the hamster urinary bladder
Measurement: IC50 = 1616 nM (pChEMBL 5.789999961853027)
Descriptors: MW 911.1, ALogP -1.67, HBA 11, HBD 10, PSA 332.97, QED 0.04
Compound (SMILES): COc1ccccc1C(O)=C1C(=O)CCCC1=O
InChIKey: AMTIZMNOYSJBHY-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Concentration required to achieve 50% inhibition against 4-Hydroxyphenylpyruvate dioxygenase (HPPD) from pig liver; (observed value)
Measurement: IC50 = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 246.26, ALogP 2.29, HBA 4, HBD 1, PSA 63.6, QED 0.49
Compound (SMILES): O=C1CCCC(=O)C1=C(O)c1ccccc1C(F)(F)F
InChIKey: JVXLPWVHRSZHCM-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Concentration required to achieve 50% inhibition against 4-Hydroxyphenylpyruvate dioxygenase (HPPD) from pig liver; (observed value)
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 284.23, ALogP 3.3, HBA 3, HBD 1, PSA 54.37, QED 0.49
Compound (SMILES): C[C@H](Cc1ncc(CCCCC(=O)O)s1)NC[C@H](O)COc1ccccc1
InChIKey: NMTNMGBESHYBOM-CVEARBPZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Compound was tested for its binding affinity against beta2 adrenergic receptor in CHO cell membrane using [125I]iodocyanopindolol as the radioligand.
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
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-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Compound was tested for its binding affinity against beta2 adrenergic receptor in CHO cell membrane using [125I]iodocyanopindolol as the radioligand.
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 364.47, ALogP 2.12, HBA 6, HBD 3, PSA 91.68, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccc(C(O)=C2C(=O)CCCC2=O)c(Cl)c1
InChIKey: NNRKAHNGSFUZKF-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Concentration required to achieve 50% inhibition against 4-Hydroxyphenylpyruvate dioxygenase (HPPD) from pig liver
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 328.77, ALogP 2.33, HBA 5, HBD 1, PSA 88.51, QED 0.51
Compound (SMILES): COc1ccc2c(c1)c(CCN1CCOCC1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: DOBMUZRIJOLRKQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Evaluated for binding affinity against recombinant human central cannabinoid receptor 1
Measurement: Ki = 10253 nM (pChEMBL 4.989999771118164)
Descriptors: MW 412.92, ALogP 4.17, HBA 5, HBD 0, PSA 43.7, QED 0.63
Compound (SMILES): Fc1ncccc1OC[C@@H]1CCN1
InChIKey: GVOOYVOZPRROMP-ZETCQYMHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha2beta2 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
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-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Compound was tested for its binding affinity against beta2 adrenergic receptor in CHO cell membrane using [125I]iodocyanopindolol as the radioligand.
Measurement: Ki = 11400 nM (pChEMBL 4.940000057220459)
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 7.0
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 123.11, ALogP 0.78, HBA 2, HBD 1, PSA 50.19, QED 0.6
Compound (SMILES): CC(c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: CZMLHCKAVIBNFO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards the cloned human Muscarinic acetylcholine receptor M2
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 447.04, ALogP 5.18, HBA 4, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(C(C)N3CCN(C4CCCCC4)CC3)cc2)cc1
InChIKey: AWMYFVQONDTWPK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards the cloned human Muscarinic acetylcholine receptor M2
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 442.63, ALogP 4.54, HBA 5, HBD 0, PSA 49.85, QED 0.66
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 VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to f7a
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was evaluated for the inhibition of Opioid receptor delta 1 binding to guinea pig brain membranes, using 0.2 nM [3H]naltrindole as radioligand
Measurement: Ki = 1.84 nM (pChEMBL 8.729999542236328)
Descriptors: MW 795.75, ALogP 9.14, HBA 7, HBD 4, PSA 135.68, QED 0.05
Compound (SMILES): CC(c1ccc(S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: SXJIFPXBFXLADR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards the cloned human Muscarinic acetylcholine receptor M2
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 490.69, ALogP 3.93, HBA 6, HBD 0, PSA 74.76, QED 0.61
Compound (SMILES): O=C(O)c1cc(C(=O)O)c2cc(-c3ccc(-c4ccccc4)cc3)ccc2n1
InChIKey: BUCHQWQCQPMDKW-UHFFFAOYSA-N
Target: Vesicular glutamate transporter 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TSF2
Assay: Inhibitory conc. against Vesicular glutamate transporter (VGLUT), derived from Lineweaver-Burke analysis
Measurement: Ki = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 369.38, ALogP 4.97, HBA 3, HBD 2, PSA 87.49, QED 0.53
Compound (SMILES): CC(c1ccc(S(=O)(=O)c2ccccc2)cc1)N1CCN(C)CC1
InChIKey: APULGHONBSGSEC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards the cloned human Muscarinic acetylcholine receptor M2
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 344.48, ALogP 2.83, HBA 4, HBD 0, PSA 40.62, QED 0.86
Compound (SMILES): CC(c1ccc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: AHUKWGFWYLCACE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards the cloned human Muscarinic acetylcholine receptor M2
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 468.71, ALogP 5.83, HBA 4, HBD 0, PSA 40.62, QED 0.55
Compound (SMILES): N=C(N)CCCc1c[nH]cn1
InChIKey: DXLYSPKZUXSVKN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Inhibition of N-alpha-methylhistamine binding to histamine H3 receptor of guinea pig brain membranes
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 152.2, ALogP 0.67, HBA 2, HBD 3, PSA 78.55, QED 0.44
Compound (SMILES): Nc1nc(N)c2nc(CCc3ccc(C(=O)NC(C(=O)O)C(O)CC(=O)O)cc3)cnc2n1
InChIKey: AWTWWFPVTXYYSK-UHFFFAOYSA-N
Target: Folylpolyglutamate synthase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q05932
Assay: Compound was evaluated for the inhibition of Folyl-polyglutamate synthase in CCRF-CEM Human leukemia cell.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 455.43, ALogP -0.61, HBA 10, HBD 6, PSA 227.53, QED 0.24
Compound (SMILES): COc1ccc2c(c1)c(CN1CCOCC1)c(C)n2C(=O)c1cccc(Cl)c1Cl
InChIKey: SLCLZBDMTJODDZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Evaluated for binding affinity against recombinant human central cannabinoid receptor 1
Measurement: Ki = 3363 nM (pChEMBL 5.46999979019165)
Descriptors: MW 433.34, ALogP 4.79, HBA 5, HBD 0, PSA 43.7, QED 0.59
Compound (SMILES): CCOC(=O)N1CCN(C(C)c2ccc(S(=O)(=O)c3ccccc3)cc2)CC1
InChIKey: RRQQJDVDDCNRCT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards the cloned human Muscarinic acetylcholine receptor M2
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 402.52, ALogP 3.35, HBA 5, HBD 0, PSA 66.92, QED 0.77
Compound (SMILES): N=C(Cc1ccc(Cc2c[nH]cn2)cc1)NCc1ccc(Cl)cc1
InChIKey: QZLFLIRSGPJCFX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Ability to displace [3H]Nalpha-methylhistamine from histamine H3 receptors in homogenates of rat cerebral cortex
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 338.84, ALogP 3.96, HBA 2, HBD 3, PSA 64.56, QED 0.47
Compound (SMILES): N[C@H](CCC(=O)O)C(=O)O
InChIKey: WHUUTDBJXJRKMK-GSVOUGTGSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Effect on Metabotropic glutamate receptor 2
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): CCCc1nc(C(F)(F)C(F)(F)F)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: RQGDXPDTZWGCQI-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [125I]- Ang II from angiotensin II AT2 receptor in rat adrenal cortical microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.44, ALogP 5.08, HBA 6, HBD 2, PSA 109.58, QED 0.32
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 phosphatase assay
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 1042.09
Compound (SMILES): COC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: OKHORWCUMZIORR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against ovine Prostaglandin G/H synthase 1 (44 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro inhibition of [3H]norepinephrine uptake in rat brain synaptosomes
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 408.52, ALogP 3.05, HBA 3, HBD 1, PSA 38.82, QED 0.83
Compound (SMILES): COC(=O)Cc1c(C)n(C(=O)c2cccc3ccccc23)c2ccc(OC)cc12
InChIKey: PSUORRHKCQOQAN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Evaluated for binding affinity against recombinant human central cannabinoid receptor 1
Measurement: Ki = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 387.44, ALogP 4.52, HBA 5, HBD 0, PSA 57.53, QED 0.48
Compound (SMILES): Cc1c(CCN2CCOCC2)c2ccccc2n1C(=O)c1cccc(Cl)c1Cl
InChIKey: NMHMQBBGEKOFED-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Evaluated for binding affinity against recombinant human central cannabinoid receptor 1
Measurement: Ki = 3193 nM (pChEMBL 5.5)
Descriptors: MW 417.34, ALogP 4.82, HBA 4, HBD 0, PSA 34.47, QED 0.61
Compound (SMILES): O=C(O)c1cc(O)c2ccc(Cl)cc2n1
InChIKey: UAWVRVFHMOSAPU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 223.62, ALogP 2.29, HBA 3, HBD 2, PSA 70.42, QED 0.78
Compound (SMILES): Cc1c(CN2CCOCC2)c2ccccc2n1-c1cccc2ccccc12
InChIKey: NDVNGJPAVZIJIP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Evaluated for binding affinity against recombinant human central cannabinoid receptor 1
Measurement: Ki = 6680 nM (pChEMBL 5.170000076293945)
Descriptors: MW 356.47, ALogP 4.92, HBA 3, HBD 0, PSA 17.4, QED 0.52
Compound (SMILES): CNC(=O)[C@@H](Cc1cnc2ccccc2c1)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: KXYFKTLZKSANJT-SJLPKXTDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 400.48, ALogP 1.57, HBA 5, HBD 4, PSA 120.42, QED 0.38
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)O)CC(C)C
InChIKey: YZDALJROFHNCEI-DYVFJYSZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 373.45, ALogP 2.08, HBA 3, HBD 4, PSA 111.29, QED 0.54
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCOC(=O)Nc1ccccn1
InChIKey: RZTQQRCQEYQARM-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Evaluation for functional inhibitory potency prevention of ET-1 induced constriction of rat aortic rings (ETA receptors)
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 671.74, ALogP 5.86, HBA 12, HBD 2, PSA 176.64, QED 0.15
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2cccs2)nc1OCCOC(=O)Nc1ccccn1
InChIKey: VVOGFCYZFAKNMH-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Evaluation for functional inhibitory potency prevention of ET-1 induced constriction of rat aortic rings (ETA receptors)
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 675.79, ALogP 7.13, HBA 11, HBD 2, PSA 150.86, QED 0.13
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(C2CC2)nc1OCCOC(=O)Nc1ccccn1
InChIKey: JOZGLYQYYYGZBS-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Evaluation for functional inhibitory potency prevention of ET-1 induced constriction of rat aortic rings (ETA receptors)
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 633.73, ALogP 6.28, HBA 10, HBD 2, PSA 150.86, QED 0.17
Compound (SMILES): Cc1cc(C)c(Nc2ncnc(Nc3ccc(C#N)cc3)n2)c(C)c1
InChIKey: SOPKWXMQSHLEKD-UHFFFAOYSA-N
Target: Reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9WKE8
Assay: Inhibition of HIV-1 Reverse transcriptase K103N/Y181C double mutant
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
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 Y181C 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): O=C(Nc1nc(-c2ccccn2)cc2ccccc12)c1ccccc1
InChIKey: FWRPUFITEHOETQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Tested for antagonist activity by displacement of specific [125I]AB-MECA binding at human Adenosine A3 receptor expressed in HEK 293 cells.
Measurement: Ki = 200000 nM (pChEMBL 3.6989998817443848)
Descriptors: MW 325.37, ALogP 4.55, HBA 3, HBD 1, PSA 54.88, QED 0.6
Compound (SMILES): NC1=NCCCS1
InChIKey: PQXQEOIFIUJLIE-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human Neuronal nitric oxide synthase
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 116.19, ALogP 0.44, HBA 3, HBD 1, PSA 38.38, QED 0.5
Compound (SMILES): CCCN(CCCOc1cccc(Cl)c1)C1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: KTENZVQFGHICMF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: In vitro binding affinity against cloned mammalian Dopamine receptor D3 expressed in CHO cells by, using [3H]-spiperone as radioligand
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
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: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: In vitro binding affinity against cloned mammalian Dopamine receptor D3 expressed in CHO cells by, using [3H]-spiperone as radioligand
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
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 Y181C mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 > 1100 nM (pChEMBL 5.959000110626221)
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-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Affinity to human Alpha-1D adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 478.63 nM (pChEMBL 6.320000171661377)
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: 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 = 2403.5 nM (pChEMBL 5.619999885559082)
Descriptors: MW 304.54, ALogP 6.46, HBA 0, HBD 0, PSA 3.88, QED 0.26
Compound (SMILES): CNC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: VZUMDYFAZYINJW-NHCUHLMSSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 425.53, ALogP 2.68, HBA 4, HBD 4, PSA 107.53, QED 0.35
Compound (SMILES): Cc1nc2c(Oc3cc(C(=N)N)ccc3O)nc(Oc3cccc(C(=O)N(C)C)c3)nc2n1Cc1ccccc1
InChIKey: IKOPFZLRBYCQSH-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was tested for inhibitory activity against bovine trypsin
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 537.58, ALogP 4.46, HBA 9, HBD 3, PSA 152.47, QED 0.19
Compound (SMILES): Cc1nc2c(Oc3cccc(C(=O)N(C)C)c3)nc(Oc3cc(C(=N)N)ccc3O)nc2n1Cc1ccccc1
InChIKey: XWONPVXAQKMKDM-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was tested for inhibitory activity against bovine trypsin
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 537.58, ALogP 4.46, HBA 9, HBD 3, PSA 152.47, QED 0.19
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CCC2(C[C@@H]1N1CCCC1)OCCO2
InChIKey: NFIYELFTWUFXOM-OALUTQOASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against opioid receptor delta from guinea pig brain membranes using [3H]DADLE as radioligand
Measurement: Ki = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 427.37, ALogP 3.75, HBA 4, HBD 0, PSA 42.01, QED 0.73
Compound (SMILES): Nc1ccc(SC[C@@H]2CO[C@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
InChIKey: VYNIUBZKEWJOJP-UNMCSNQZSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity for Cytochrome P450 19A1
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
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: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16850
Assay: Inhibition of lanosterol 14-alpha-demethylase in hamster hepatic microsomes
Measurement: Ki = 17.7 nM (pChEMBL 7.75)
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-IRLDBZIGSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: In vitro inhibitory concentration against heme oxygenase 2 from rat brain
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
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: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Inhibitory activity against plasmin
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
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 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Functional activity at the mouse melanocortin 4 receptor
Measurement: EC50 = 0.78 nM (pChEMBL 9.109999656677246)
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 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 = 345 nM (pChEMBL 6.460000038146973)
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 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 = 273 nM (pChEMBL 6.559999942779541)
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 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 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 Y181C mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
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 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 = 3.4 nM (pChEMBL 8.470000267028809)
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 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 > 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 Y181C mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 354.42, ALogP 4.63, HBA 6, HBD 2, PSA 97.42, QED 0.71
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccc(Cl)cc3Cl)cc2)n(-c2ccccn2)n1
InChIKey: WEHXTYFZRAPTMR-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against human methionyl-tRNA synthetase (hMetRS).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.26, ALogP 5.61, HBA 4, HBD 1, PSA 68.01, QED 0.48
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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibitory activity against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
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-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Affinity to human Alpha-1D adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 7585.78 nM (pChEMBL 5.119999885559082)
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-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Affinity to human Alpha-1D adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 107.15 nM (pChEMBL 6.96999979019165)
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-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Affinity to human Alpha-1D adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 239.32, ALogP 1.96, HBA 4, HBD 2, PSA 36.42, QED 0.79
Compound (SMILES): CN(C)C(=O)c1cccc(Oc2nc(Oc3cc(C(=N)N)ccc3O)c(F)c(N(C)CC(=O)O)c2F)c1
InChIKey: SJXRMUMLUCMWJJ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was tested for inhibitory activity against bovine trypsin
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 515.47, ALogP 3.16, HBA 8, HBD 4, PSA 162.3, QED 0.25
Compound (SMILES): CN(C)C(=O)c1cccc(Oc2nc(Oc3cc(C(=N)N)ccc3O)nc3c2NC(=O)CN3)c1
InChIKey: PILHGSGBSPLDRI-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was tested for inhibitory activity against bovine trypsin
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 463.45, ALogP 2.12, HBA 9, HBD 5, PSA 175.78, QED 0.27
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCc2ccccc2C(=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: RHPYOBNZBPQRBD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Inhibition of Angiotensin II receptor, type 1
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 753.89, ALogP 8.3, HBA 9, HBD 1, PSA 133.66, QED 0.08
Compound (SMILES): Cc1cccc(C)c1CC1=NCCN1
InChIKey: GPUVYOKQAJEFBO-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Displacement of (S)-4-(2,4-difluorophenyl-3-tritio) -4,5-dihydro-2-oxazolamine from human TAAR1 receptor expressed in HEK293 cells after 90 mins by beta counting analysis
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 188.27, ALogP 1.85, HBA 2, HBD 1, PSA 24.39, QED 0.75
Compound (SMILES): O=C(Cc1nc(-c2ccccn2)cc2ccccc12)c1ccccc1
InChIKey: AHTFEEDQBLMEDO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in HEK 293 cells.
Measurement: Ki = 660000 nM (pChEMBL 3.180000066757202)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement [3H]-CGS-21,680 from Adenosine A2A receptor in rat striatal membrane.
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
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: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 241.3, ALogP 2.41, HBA 5, HBD 1, PSA 55.11, QED 0.75
Compound (SMILES): CN(C)CCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc4ccccn34)n2)cc1
InChIKey: HYBCPKCAHCAFSQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 437.53, ALogP 2.37, HBA 8, HBD 2, PSA 104.52, QED 0.44
Compound (SMILES): N=C(Nc1nc(-c2ccccn2)cc2ccccc12)c1ccccc1
InChIKey: KGSHAJBYUHHTJW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Tested for antagonist activity by displacement of specific [125I]AB-MECA binding at human Adenosine A3 receptor expressed in HEK 293 cells.
Measurement: Ki = 740000 nM (pChEMBL 3.13100004196167)
Descriptors: MW 324.39, ALogP 4.73, HBA 3, HBD 2, PSA 61.66, QED 0.42
Compound (SMILES): O=C(O)c1cccc(-n2nc(C(=O)O)cc2-c2ccc(-c3ccc(Cl)cc3Cl)cc2)c1
InChIKey: GWPFSCZOMVLNRB-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against human methionyl-tRNA synthetase (hMetRS).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 453.28, ALogP 5.91, HBA 4, HBD 2, PSA 92.42, QED 0.39
Compound (SMILES): CCOc1ccccc1OCC1CNCCO1
InChIKey: YWPHCCPCQOJSGZ-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 237.3, ALogP 1.45, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): CC(C)(C)c1ccc(CC2=NCCN2)cc1
InChIKey: MKJFTLHXEJLBOC-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 216.33, ALogP 2.53, HBA 2, HBD 1, PSA 24.39, QED 0.81
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 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Functional activity at the mouse melanocortin 3 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 Y181C mutant by filter-based filtration assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
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 Y181C 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): O=C(O)c1cc(-c2ccc(-c3ccc(Cl)cc3Cl)cc2)n(-c2ccc(OC(F)(F)F)cc2)n1
InChIKey: BELUHHKXAXFLAR-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against human methionyl-tRNA synthetase (hMetRS).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 493.27, ALogP 7.11, HBA 4, HBD 1, PSA 64.35, QED 0.32
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 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 > 1000 nM (pChEMBL 6)
Descriptors: MW 1501.8
Compound (SMILES): N#CN/C(=N\CCNC(=O)c1cc(I)c(N)c(I)c1)NCCCOc1cccc(CN2CCCCC2)c1
InChIKey: FHQIGMPUFCCKMC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: muscarinic acetylcholine receptor M3-antagonistic activity on the isolated guinea pig ileum determined by Schild plot.
Measurement: Kd = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 729.4, ALogP 3.68, HBA 6, HBD 4, PSA 127.8, QED 0.05
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: 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 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 receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to inhibit [125I]ET-3 binding to the Endothelin B receptor from porcine lung membranes was evaluated
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
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 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 = 975 nM (pChEMBL 6.010000228881836)
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 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 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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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: Reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9WKE8
Assay: Inhibition of HIV-1 Reverse transcriptase K103N/Y181C double mutant
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 341.38, ALogP 3.72, HBA 7, HBD 2, PSA 110.31, QED 0.74