lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OCc2ccccc2)cc1CCN
InChIKey: LPXOPDKFARVIQB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]DOB as radioligand
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 257.33, ALogP 2.78, HBA 3, HBD 1, PSA 44.48, QED 0.87
Compound (SMILES): COc1c(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)cc(C#Cc2ccccc2)c2ccccc12
InChIKey: DAUORZLLBDGUDH-AREMUKBSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from human recombinant dopamine receptor D2L expressed in CHO cells
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 460.58, ALogP 5.25, HBA 3, HBD 1, PSA 41.57, QED 0.41
Compound (SMILES): C[C@]12CCC3C(CC=C4CC(O)CC[C@@]43C)C1CCC2c1cc[nH]n1
InChIKey: XUSSDKMAUSOQSK-XEYOUOGVSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat testicual microsomal Cytochrome P450 17A1
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 340.51, ALogP 4.82, HBA 2, HBD 2, PSA 48.91, QED 0.72
Compound (SMILES): C[C@]12CCC(=O)C=C1CCC1C2CC[C@]2(C)C(c3c[nH]cn3)=CCC12
InChIKey: XPCUCVWOJYDNON-OWFQWTQZSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat testicular microsomal Cytochrome P450 17A1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 336.48, ALogP 4.93, HBA 2, HBD 1, PSA 45.75, QED 0.79
Compound (SMILES): CN(C)C[C@@H]1C2CCC(CC2)[C@@H]1c1ccc(Cl)c(Cl)c1
InChIKey: JOQQHMGSIKNGAF-HLFYOVGASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Effect on synaptosomal uptake inhibition of 5-hydroxytryptamine (5-HT)
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 312.28, ALogP 5.07, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): COc1ccc(I)cc1CCN
InChIKey: SSRAYCOCGMUIDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]DOB as radioligand
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 277.11, ALogP 1.8, HBA 2, HBD 1, PSA 35.25, QED 0.85
Compound (SMILES): CN(C)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: QBHJVCQCWMYGAJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory concentration evaluated against fibroblast growth factor receptor 1.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 484.39, ALogP 4.99, HBA 7, HBD 1, PSA 72.28, QED 0.4
Compound (SMILES): CCNCCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: HNDIVAFUXDXTDZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory concentration evaluated against fibroblast growth factor receptor 1.
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 484.39, ALogP 5.03, HBA 7, HBD 2, PSA 81.07, QED 0.34
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(OCCN)cc3)nc21
InChIKey: MAXZESONWXTISA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory concentration evaluated against fibroblast growth factor receptor 1.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 456.33, ALogP 4.38, HBA 7, HBD 2, PSA 95.06, QED 0.45
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCC3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: AFEYCZJMYZYJSC-ZJGIAAPESA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellar tissue using [125I]-ET-1 as radioligand.
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 508.66, ALogP 4.9, HBA 5, HBD 1, PSA 79.31, QED 0.44
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3ccoc3c2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: WHDVQUAEJOXCTD-ZJGIAAPESA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellar tissue using [125I]-ET-1 as radioligand.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 506.64, ALogP 5.71, HBA 5, HBD 1, PSA 83.22, QED 0.34
Compound (SMILES): Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O[C@@H]5[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]5n5cnc6c(N)nc(C)nc65)O[C@H]4n4cnc5c(N)nc(C)nc54)[C@@H](O)[C@H]3O)c2n1
InChIKey: JSUKVNCAMCVYCE-AAXGZXMCSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Activation of purified recombinant human Ribonuclease L by the compound was measured as degradation of poly (U) 3'[32P]p5'C3'p
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1047.72
Compound (SMILES): Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]4O)[C@@H]3O)c2n1
InChIKey: VGQSUUPNFPQPLE-RKTALREWSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Activation of purified recombinant human Ribonuclease L by the compound was measured as degradation of poly (U) 3'[32P]p5'C3'p
Measurement: EC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 1179.63
Compound (SMILES): Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O[C@@H]5[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]5n5cnc6c(N)nc(C)nc65)O[C@H]4n4cnc5c(N)nc(C)nc54)[C@@H](O)[C@H]3O)c2n1
InChIKey: RJDWJWWOGHGYKP-AAXGZXMCSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Activation of purified recombinant human Ribonuclease L by the compound was measured as degradation of poly (U) 3'[32P]p5'C3'p
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 1207.68
Compound (SMILES): CNCC1C2CCC(C2)C1c1ccc2ccccc2c1
InChIKey: PORDAYLSLHLTRQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from Dopamine transporter
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 265.4, ALogP 4.19, HBA 1, HBD 1, PSA 12.03, QED 0.88
Compound (SMILES): COc1ccc2cc([C@H]3C4CCC(C4)[C@@H]3CN(C)C)ccc2c1
InChIKey: GDIDBVDYSJUGMI-NGKMOHNRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from Dopamine transporter
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 309.45, ALogP 4.54, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: VLYHLACLMBVNJD-ZJGIAAPESA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellar tissue using [125I]-ET-1 as radioligand.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 508.66, ALogP 4.9, HBA 5, HBD 1, PSA 79.31, QED 0.44
Compound (SMILES): C[C@]12CCC3C(CC=C4CC(O)CC[C@@]43C)C1CCC2c1ncc[nH]1
InChIKey: KSFRRPAHIDJCHM-XEYOUOGVSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat testicual microsomal Cytochrome P450 17A1
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 340.51, ALogP 4.82, HBA 2, HBD 2, PSA 48.91, QED 0.72
Compound (SMILES): CCCN(C)C(=O)CN1C[C@H](c2ccc(OC)cc2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: BVNZXNOMGWQSDJ-JRFVFWCSSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellar tissue using [125I]-ET-1 as radioligand.
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 440.54, ALogP 3.41, HBA 5, HBD 1, PSA 79.31, QED 0.64
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3O)nc(NCCCO)nc21
InChIKey: HFIXLXXNEZMSGH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 356.43, ALogP 2.52, HBA 8, HBD 4, PSA 108.12, QED 0.46
Compound (SMILES): COc1cc2c(cc1O)C[C@H]1c3c(cc(OC)c(OC)c3-2)CC[N+]1(C)C.[I-]
InChIKey: AMIGKVHAHDUIGX-RSAXXLAASA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-bungarotoxin from human alpha-7 nAChR expressed in SH-SY5Y cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 356.44, ALogP 3.31, HBA 4, HBD 1, PSA 47.92, QED 0.86
Compound (SMILES): O=C(CCCCCCC(=O)NO)NO
InChIKey: IDQPVOFTURLJPT-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 204.23, ALogP 0.34, HBA 4, HBD 4, PSA 98.66, QED 0.27
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3occc3c2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: CSDXUYVBDBLUJV-ZJGIAAPESA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellar tissue using [125I]-ET-1 as radioligand.
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 506.64, ALogP 5.71, HBA 5, HBD 1, PSA 83.22, QED 0.34
Compound (SMILES): CN(C)C[C@H]1C2CCC(C2)[C@@H]1c1ccc2cc(F)ccc2c1
InChIKey: DTPZQRWLIAELHU-YHZLUUAOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from Dopamine transporter
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 297.42, ALogP 4.67, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CN(C)C[C@H]1C2CCC(CC2)[C@@H]1c1cccc(Cl)c1
InChIKey: XAYGSYISSLIYTN-CXMPNGEBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from Dopamine transporter
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 277.84, ALogP 4.42, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)C[C@H]1C2CCC(C2)[C@@H]1c1ccc2cc(O)ccc2c1
InChIKey: TXMJJPVQXBIOQV-YHZLUUAOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from Dopamine transporter
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 295.43, ALogP 4.24, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): CNC[C@H]1C2CCC(C2)[C@@H]1c1ccc2cc(F)ccc2c1
InChIKey: HSALZIQGHGTBLM-RYTUYPIVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from Dopamine transporter
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 283.39, ALogP 4.33, HBA 1, HBD 1, PSA 12.03, QED 0.88
Compound (SMILES): CC(C)C(NC(=O)Cn1c(CCc2ccccc2)ccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIKey: VRFKDHIVWIZNIG-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Tested for inhibitory activity against bovine pancreatic chymotrypsinogen
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 557.57, ALogP 4.65, HBA 6, HBD 2, PSA 106.5, QED 0.36
Compound (SMILES): O=C(CCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)NO
InChIKey: MKDFASUORSAQOG-NRFANRHFSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibition of in vitro enzyme activity measured in a highly purified maize Histone deacetylase 1 preparation
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 425.53, ALogP 2.88, HBA 4, HBD 4, PSA 107.53, QED 0.22
Compound (SMILES): N=C(N)NC(=O)[C@H]1C[C@@H]1c1ccccc1
InChIKey: OKOXJPLBLDXQNV-BDAKNGLRSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Screened in AP1 cells expressing human NHE-1 for sodium hydrogen exchange activity
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 203.25, ALogP 0.8, HBA 2, HBD 3, PSA 78.97, QED 0.49
Compound (SMILES): CCCN(C)C(=O)CN1C[C@H](c2ccc3c(c2)OCCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: FEMRGGRWGGXMND-ZPZUNKDASA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellar tissue using [125I]-ET-1 as radioligand.
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 468.55, ALogP 3.18, HBA 6, HBD 1, PSA 88.54, QED 0.64
Compound (SMILES): CCCN(C)C(=O)CN1C[C@H](c2ccc(F)c(F)c2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: WXIFZSHSUIUWLJ-YSZBQJHXSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellar tissue using [125I]-ET-1 as radioligand.
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 446.49, ALogP 3.68, HBA 4, HBD 1, PSA 70.08, QED 0.67
Compound (SMILES): Cc1cccc(C)c1C[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: CFAAVEWLIQGTCN-SDHOMARFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity was determined towards Opioid receptor delta 1 in rat brain synaptosomes using [3H]deltorphin II as radioligand.
Measurement: Ki = 8924 nM (pChEMBL 5.050000190734863)
Descriptors: MW 583.69, ALogP 0.45, HBA 7, HBD 7, PSA 199.95, QED 0.16
Compound (SMILES): C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
InChIKey: AYUNIORJHRXIBJ-TXHRRWQRSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from recombinant human Trap-1 after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 1496 nM (pChEMBL 5.829999923706055)
Descriptors: MW 585.7, ALogP 2.54, HBA 9, HBD 4, PSA 166.28, QED 0.27
Compound (SMILES): CN1C2CC(OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1[C@H](O)C2
InChIKey: NRKFYDQWSIYFGJ-YSFGRKDWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from serotonin transporter of rat brain membrane
Measurement: Ki = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 359.42, ALogP 3.67, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): O=C(OCN1C(=O)C2=C(CCCC2)S1(=O)=O)c1c(Cl)cccc1Cl
InChIKey: RFSOLAZGDUMYTB-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Observed binding affinity against Human leukocyte elastase (HLE)
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 390.24, ALogP 3.11, HBA 5, HBD 0, PSA 80.75, QED 0.74
Compound (SMILES): CC(C)C(NC(=O)Cn1c(/C=C/c2ccccc2)ccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIKey: JJESMGOLRVHSAK-BUHFOSPRSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Tested for inhibitory activity against bovine pancreatic chymotrypsinogen
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 555.55, ALogP 5.04, HBA 6, HBD 2, PSA 106.5, QED 0.36
Compound (SMILES): Cc1cc2c(C(C)C)c(O)c(O)c3c2c(c1-c1c(C)cc2c(C(C)C)c(O)c(O)c4c2c1OC4=N)OC3=N
InChIKey: RBFMXSCFUBMKHQ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Competitive inhibition of human LDH5 in presence of NADH
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 512.56, ALogP 6.78, HBA 8, HBD 6, PSA 147.08, QED 0.17
Compound (SMILES): CCCN(C)C(=O)CN1C[C@H](c2ccc(OC)cc2OC)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: DNIGUSWIAUIEJP-SDUSCBPUSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellar tissue using [125I]-ET-1 as radioligand.
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 470.57, ALogP 3.42, HBA 6, HBD 1, PSA 88.54, QED 0.57
Compound (SMILES): CN1C2CC(OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1[C@@H](C(=O)O)C2
InChIKey: RFSBZRWCRLFPFN-LWCMGDNJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from serotonin transporter of rat brain membrane
Measurement: Ki = 8290 nM (pChEMBL 5.079999923706055)
Descriptors: MW 387.43, ALogP 4.01, HBA 3, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): CCC1CCCC2=C1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O
InChIKey: MXNDYFGCAIMNEX-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Observed binding affinity against Human leukocyte elastase (HLE)
Measurement: Ki = 0.7079 nM (pChEMBL 9.149999618530273)
Descriptors: MW 418.3, ALogP 3.74, HBA 5, HBD 0, PSA 80.75, QED 0.7
Compound (SMILES): Cc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIKey: DCHTVANWMDHNOB-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 240.24, ALogP 0.45, HBA 5, HBD 0, PSA 87.11, QED 0.71
Compound (SMILES): COC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCCCCCC(=O)NO
InChIKey: NNEAUAUOLKPOJY-NRFANRHFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4QQW4
Assay: Inhibition of HDAC1 in rat liver extract
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 426.51, ALogP 3.4, HBA 5, HBD 3, PSA 104.73, QED 0.21
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H]1NCc2ccc(cc2)OCCOCCOCCNC(=O)[C@H](C(C)C)NC1=O
InChIKey: BOMYVDPSYNOFDI-LOFFRUMASA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: The inhibition constant value for inhibition of HIV-2 proteinase was assayed in infected MT-4 cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 775.94, ALogP 2.87, HBA 10, HBD 6, PSA 185.58, QED 0.16
Compound (SMILES): COc1cccc2c1C13CCN(CC4CC4)[C@H](C2)[C@]1(OCCCc1ccccc1)CCC(=O)C3
InChIKey: UFAUQZKEVAHHCZ-RUNCHOGJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding affinity determined by displacing [3H]U69,593 from Opioid receptor kappa 1 in rat brain membranes
Measurement: Ki = 7360 nM (pChEMBL 5.130000114440918)
Descriptors: MW 459.63, ALogP 5.11, HBA 4, HBD 0, PSA 38.77, QED 0.51
Compound (SMILES): C[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccccc4)cc3Cl)cc2O1
InChIKey: LNHVXGYUBBGCLW-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for human peroxisome proliferator activated receptor gamma using scintillation proximity assay (SPA)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 468.93, ALogP 6.15, HBA 5, HBD 1, PSA 74.22, QED 0.38
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)c2ccc[nH]2)Cc2ccc(cc2)OCCCC[C@@H]1C(=O)NO
InChIKey: FXEYKJYOHRTUNG-VWPQPMDRSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease 3
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 455.56, ALogP 3.27, HBA 5, HBD 4, PSA 120.52, QED 0.31
Compound (SMILES): CCCCCCCCC/C=C1/CC(CO)(COC(=O)c2ccccc2)OC1=O
InChIKey: MGLVTIFLCJBETJ-HKWRFOASSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]PDBU from recombinant PKCalpha in presence of phosphatidylserine
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 388.5, ALogP 4.59, HBA 5, HBD 1, PSA 72.83, QED 0.32
Compound (SMILES): CCOC(=O)c1cc(=O)c(O)c(C(=O)OCC)o1
InChIKey: CWZGQDOSIVDCEJ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory potency of compound in presence of Mn2+ ion against NS5B HCV polymerase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 256.21, ALogP 0.7, HBA 7, HBD 1, PSA 103.04, QED 0.79
Compound (SMILES): COc1ccc([C@@H]2CNC(=O)C2)cc1OC1CCCC1
InChIKey: HJORMJIFDVBMOB-LBPRGKRZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of human recombinant PDE4C
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 275.35, ALogP 2.62, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)c2ccccc2)Cc2ccc(cc2)OCCCC[C@@H]1C(=O)NO
InChIKey: JQYSJWITJMOASO-VXNXHJTFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease 3
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 466.58, ALogP 3.94, HBA 5, HBD 3, PSA 104.73, QED 0.35
Compound (SMILES): CC[C@@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccc(F)cc4)cc3Cl)cc2O1
InChIKey: OKUQEVHPQXKPCP-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for human peroxisome proliferator activated receptor gamma using scintillation proximity assay (SPA)
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 500.95, ALogP 6.68, HBA 5, HBD 1, PSA 74.22, QED 0.31
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc2c(c1)OC(CC(C)C)(C(=O)O)CC2
InChIKey: MVEJBLDUMKNERO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for human peroxisome proliferator activated receptor gamma using scintillation proximity assay (SPA)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 518.65, ALogP 7.47, HBA 5, HBD 1, PSA 74.22, QED 0.24
Compound (SMILES): O=C(O)c1occc(=O)c1O
InChIKey: XZUDOWCTKOXYCZ-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 156.09, ALogP 0.04, HBA 4, HBD 2, PSA 87.74, QED 0.6
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc2c(c1)OC(C(=O)O)CC2
InChIKey: GOEXSUARGSRYAV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for human peroxisome proliferator activated receptor gamma using scintillation proximity assay (SPA)
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 462.54, ALogP 6.06, HBA 5, HBD 1, PSA 74.22, QED 0.35
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCCOc1ccc2c(c1)OC(C(=O)O)CC2
InChIKey: DYNYHTZWMQNCJA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for human peroxisome proliferator activated receptor gamma using scintillation proximity assay (SPA)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 476.57, ALogP 6.45, HBA 5, HBD 1, PSA 74.22, QED 0.3
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc2c(c1)OC(CC)(C(=O)O)CC2
InChIKey: PSMAGJYUQUDBIP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for human peroxisome proliferator activated receptor gamma using scintillation proximity assay (SPA)
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 490.6, ALogP 6.84, HBA 5, HBD 1, PSA 74.22, QED 0.28
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)c2ccc(OCc3ccc(F)cc3)cc2)[C@@H](C(=O)NO)[C@@H]1C
InChIKey: RSGVYIJLQVPSNJ-VBKZILBWSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of matrix metalloprotease-13.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 465.5, ALogP 1.52, HBA 6, HBD 2, PSA 116.25, QED 0.49
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)c2ccc(OCc3ccccc3C(F)(F)F)cc2)[C@@H](C(=O)NO)[C@@H]1C
InChIKey: YSMSZPWEAVKTEN-VBKZILBWSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of matrix metalloprotease-13.
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 515.51, ALogP 2.4, HBA 6, HBD 2, PSA 116.25, QED 0.45
Compound (SMILES): C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)CC
InChIKey: YLQBSSFZOXXRNR-OTWHNJEPSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease 3
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 388.51, ALogP 3.05, HBA 4, HBD 3, PSA 95.5, QED 0.29
Compound (SMILES): CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccc(F)cc4)cc3Cl)cc2O1
InChIKey: OKUQEVHPQXKPCP-HHHXNRCGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for human peroxisome proliferator activated receptor gamma using scintillation proximity assay (SPA)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 500.95, ALogP 6.68, HBA 5, HBD 1, PSA 74.22, QED 0.31
Compound (SMILES): C[C@@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccccc4)cc3Cl)cc2O1
InChIKey: LNHVXGYUBBGCLW-SANMLTNESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for human PPAR gamma receptor using scintillation proximity assay (SPA)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 468.93, ALogP 6.15, HBA 5, HBD 1, PSA 74.22, QED 0.38
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)c2ccc(CO)cc2)Cc2ccc(cc2)OCCCC[C@@H]1C(=O)NO
InChIKey: ZAXDLNVDZOYNCA-GVAUOCQISA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease 3
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 496.6, ALogP 3.44, HBA 6, HBD 4, PSA 124.96, QED 0.28
Compound (SMILES): C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1cccs1
InChIKey: LPRBYIANGHPFSM-ZCNNSNEGSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease 7
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 442.58, ALogP 4.02, HBA 5, HBD 3, PSA 95.5, QED 0.2
Compound (SMILES): C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1ccccc1
InChIKey: AALOSJKQIIRSAO-ZRBLBEILSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease 3
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 436.55, ALogP 3.96, HBA 4, HBD 3, PSA 95.5, QED 0.2
Compound (SMILES): C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1cccnc1
InChIKey: YLXVWRCBKXEQFD-BDTNDASRSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease 3
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 437.54, ALogP 3.35, HBA 5, HBD 3, PSA 108.39, QED 0.2
Compound (SMILES): C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(C)=O
InChIKey: DOECLBQWTWHNID-OTWHNJEPSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease 7
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 374.48, ALogP 2.66, HBA 4, HBD 3, PSA 95.5, QED 0.32
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: GRBLLSXFQIFAES-XQVMISGQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Tested for binding affinity towards Opioid receptor kappa 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 595.74, ALogP 1.55, HBA 6, HBD 6, PSA 179.72, QED 0.18
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: WMBSVQVYXVGKHV-CGIBELHQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Tested for binding affinity towards Opioid receptor kappa 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 596.73, ALogP 0.24, HBA 7, HBD 7, PSA 205.74, QED 0.15
Compound (SMILES): C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1cn(C)c2ccccc12
InChIKey: SGQBRJNZCHCINW-ARNLJNQMSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease 3
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 489.62, ALogP 4.45, HBA 5, HBD 3, PSA 100.43, QED 0.15
Compound (SMILES): C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1ncco1
InChIKey: BZTWELLPCHJZLB-OTWHNJEPSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease 3
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 427.5, ALogP 2.94, HBA 6, HBD 3, PSA 121.53, QED 0.21
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)c2ccc(OCc3cc(F)ccc3C)cc2)[C@@H](C(=O)NO)[C@@H]1C
InChIKey: FTFANCIOHXJKDG-YCRPNKLZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of matrix metalloprotease-13.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 479.53, ALogP 1.83, HBA 6, HBD 2, PSA 116.25, QED 0.48
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)c2ccc(OCc3cc(F)cc(F)c3)cc2)[C@@H](C(=O)NO)[C@@H]1C
InChIKey: RCOBSDNFRJAUBV-RNODOKPDSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of matrix metalloprotease-13.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 483.49, ALogP 1.66, HBA 6, HBD 2, PSA 116.25, QED 0.48
Compound (SMILES): Cc1ccccc1COc1ccc(S(=O)(=O)N2CCN[C@@H](C)[C@@H]2C(=O)NO)cc1
InChIKey: IJIWBJJLSPLOBZ-HNAYVOBHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of matrix metalloprotease-13.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 419.5, ALogP 1.43, HBA 6, HBD 3, PSA 107.97, QED 0.48
Compound (SMILES): C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1nc2ccccc2[nH]1
InChIKey: IZXYSBTXZXSNBA-MZKRTTBSSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease 3
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 476.58, ALogP 3.83, HBA 5, HBD 4, PSA 124.18, QED 0.14
Compound (SMILES): O[C@H](COc1ccccc1F)CN1CCC2(CC1)OCc1c2ccc2ccccc12
InChIKey: KEVOVRYMDHRZOO-IBGZPJMESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of specific [3H]- citalopram binding to 5-HT uptake site in rat whole cortex
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 407.49, ALogP 4.24, HBA 4, HBD 1, PSA 41.93, QED 0.69
Compound (SMILES): CCc1ccccc1COc1ccc(S(=O)(=O)N2CCN(C(C)=O)[C@@H](C)[C@@H]2C(=O)NO)cc1
InChIKey: DODLQVHRMPIMNB-KSFYIVLOSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of matrix metalloprotease-13.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 475.57, ALogP 1.94, HBA 6, HBD 2, PSA 116.25, QED 0.47
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CC2CCCCCCC2)CC1
InChIKey: VZJNFWLVAYGYRO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonistic activity against Opioid receptor delta 1
Measurement: Ki = 8779 nM (pChEMBL 5.059999942779541)
Descriptors: MW 403.92, ALogP 6, HBA 2, HBD 1, PSA 23.47, QED 0.67
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)c2ccccc2)Cc2ccc(cc2)OCCCCC[C@@H]1C(=O)NO
InChIKey: VYGKNAIULXUTGK-GVAUOCQISA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease 3
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 480.61, ALogP 4.33, HBA 5, HBD 3, PSA 104.73, QED 0.34
Compound (SMILES): [Cl-].[Li+]
InChIKey: KWGKDLIKAYFUFQ-UHFFFAOYSA-M
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1457, 901 ]
Measurement: Potency = 707945.8 nM (pChEMBL 3.1500000953674316)
Descriptors: MW 42.39
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)c2ccc(S(C)(=O)=O)cc2)Cc2ccc(cc2)OCCCC[C@@H]1C(=O)NO
InChIKey: IKIPPVJMYSOQOD-GVAUOCQISA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease 3
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 544.67, ALogP 3.35, HBA 7, HBD 3, PSA 138.87, QED 0.29
Compound (SMILES): C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1nccs1
InChIKey: GCGWPKSFLVGEQR-OTWHNJEPSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease 7
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 443.57, ALogP 3.41, HBA 6, HBD 3, PSA 108.39, QED 0.2
Compound (SMILES): C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1cc[nH]c1
InChIKey: LXWSFODDORIHFJ-HBMCJLEFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease 3
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 425.53, ALogP 3.28, HBA 4, HBD 4, PSA 111.29, QED 0.18
Compound (SMILES): O[C@H](COc1ccccc1)CN1CCC2(CC1)OCc1c2ccc2ccccc12
InChIKey: AQHVRKAOCNHINO-FQEVSTJZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of specific [3H]- citalopram binding to 5-HT uptake site in rat whole cortex
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 389.5, ALogP 4.1, HBA 4, HBD 1, PSA 41.93, QED 0.71
Compound (SMILES): OC1(c2cccc(C(F)(F)F)c2)CCN(CC2CCCCCCC2)CC1
InChIKey: KXELCMOUZVFRPN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonistic activity against opioid receptor kappa 1
Measurement: Ki = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 369.47, ALogP 5.35, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)c2ccc(C(C)(C)C)cc2)Cc2ccc(cc2)OCCCC[C@@H]1C(=O)NO
InChIKey: QESYNYYOSNECPA-VJGNERBWSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease 3
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 522.69, ALogP 5.24, HBA 5, HBD 3, PSA 104.73, QED 0.28
Compound (SMILES): C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1ccc[nH]1
InChIKey: JMYNELQJPYBCPZ-ZVDOUQERSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease 3
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 425.53, ALogP 3.28, HBA 4, HBD 4, PSA 111.29, QED 0.18
Compound (SMILES): COCCCn1cc(C2=C(c3ccccc3O)C(=O)NC2=O)c2cccnc21
InChIKey: DZVIVYUYURSYNH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin A
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 377.4, ALogP 2.35, HBA 6, HBD 2, PSA 93.45, QED 0.51
Compound (SMILES): CN(C)CCCn1cc(C2=C(c3cccc4ccccc34)C(=O)NC2=O)c2cccnc21
InChIKey: WLEWZWNDSXTRLZ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory concentration against protein kinase C-alpha using histone as substrate
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 424.5, ALogP 3.71, HBA 5, HBD 1, PSA 67.23, QED 0.48
Compound (SMILES): CN(C)CCCn1cc(C2=C(c3ccccc3Cl)C(=O)NC2=O)c2cccnc21
InChIKey: PFGKNOJIVKFCCZ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory concentration against protein kinase C-alpha using histone as substrate
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 408.89, ALogP 3.21, HBA 5, HBD 1, PSA 67.23, QED 0.64
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)c2c[nH]c3ccccc23)Cc2ccc(cc2)OCCCCC[C@@H]1C(=O)NO
InChIKey: QQWABDFFKSDQLH-XFAFFCHDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease 3
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 519.64, ALogP 4.81, HBA 5, HBD 4, PSA 120.52, QED 0.22
Compound (SMILES): Brc1ccc2[nH]ccc2c1
InChIKey: VXWVFZFZYXOBTA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Binding affinity towards Nurr1 ligand binding domain (unknown origin) measured by microscale thermophoresis (MST) method
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 196.05, ALogP 2.93, HBA 0, HBD 1, PSA 15.79, QED 0.67
Compound (SMILES): Cc1ccccc1COc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)[C@@H](C)[C@@H]2C(=O)NO)cc1
InChIKey: NKDZJRDULDIJON-HFZDXXHNSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of matrix metalloprotease-1.
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 509.63, ALogP 3.34, HBA 6, HBD 2, PSA 99.18, QED 0.36
Compound (SMILES): C[N+](C)(C)C[C@H](O)CC(=O)[O-]
InChIKey: PHIQHXFUZVPYII-ZCFIWIBFSA-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 161.2, ALogP -1.81, HBA 3, HBD 1, PSA 60.36, QED 0.49
Compound (SMILES): COc1ccccc1C1=C(c2cn(CCCNC=O)c3ncccc23)C(=O)NC1=O
InChIKey: WZVQDLURKRHESY-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of protein kinase C-gamma
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 404.43, ALogP 1.75, HBA 6, HBD 2, PSA 102.32, QED 0.34
Compound (SMILES): COc1ccccc1C1=C(c2cn(CCCNS(C)(=O)=O)c3ncccc23)C(=O)NC1=O
InChIKey: HWNCVVIALYGUHT-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory concentration against protein kinase C-alpha using histone as substrate
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 454.51, ALogP 1.55, HBA 7, HBD 2, PSA 119.39, QED 0.39
Compound (SMILES): COc1ccccc1C1=C(c2cn(CCCNS(N)(=O)=O)c3ncccc23)C(=O)NC1=O
InChIKey: IBTJHABKSWXSHB-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of protein kinase C-gamma
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 455.5, ALogP 0.8, HBA 7, HBD 3, PSA 145.41, QED 0.34
Compound (SMILES): CCC1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccccc4)cc3F)cc2O1
InChIKey: AKDZHLYKWMYKAK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for human peroxisome proliferator activated receptor gamma using scintillation proximity assay (SPA)
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 466.51, ALogP 6.02, HBA 5, HBD 1, PSA 74.22, QED 0.37
Compound (SMILES): COC(=O)N1CCN(S(=O)(=O)c2ccc(OCc3ccccc3C)cc2)[C@@H](C(=O)NO)[C@@H]1C
InChIKey: BVVZNDQVRQLIPW-OXJNMPFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of matrix metalloprotease-13.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 477.54, ALogP 1.91, HBA 7, HBD 2, PSA 125.48, QED 0.48
Compound (SMILES): Cc1ccccc1COc1ccc(S(=O)(=O)N2CCN(C(=O)Nc3ccccc3)[C@@H](C)[C@@H]2C(=O)NO)cc1
InChIKey: OVROAIFGKUSYAZ-NBGIEHNGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of matrix metalloprotease-1.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 538.63, ALogP 3.37, HBA 6, HBD 3, PSA 128.28, QED 0.31
Compound (SMILES): CCc1cccc(OC[C@@H](O)CN2CCC3(CC2)OCc2c3ccc3ccccc23)c1
InChIKey: GXSUCJURLHNULQ-QFIPXVFZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of specific [3H]- citalopram binding to 5-HT uptake site in rat whole cortex
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 417.55, ALogP 4.66, HBA 4, HBD 1, PSA 41.93, QED 0.63
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ncc(C(F)(F)F)cc1Cl
InChIKey: WFTBLYUVDBPJAV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin A
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 450.8, ALogP 3.05, HBA 6, HBD 2, PSA 97.11, QED 0.58
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)c1c[nH]c2ccccc12)[C@H](O)C(=O)NO
InChIKey: IOTJDDOXTYOJJN-JZWVFAODSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease 3
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 451.52, ALogP 2.61, HBA 5, HBD 5, PSA 131.52, QED 0.18
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1c[nH]c2ccccc12
InChIKey: DZVQTAQHEPKNSI-GCJKJVERSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease 3
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 435.52, ALogP 3.64, HBA 4, HBD 4, PSA 111.29, QED 0.22
Compound (SMILES): C/C=C\C(C)(C)C[C@H]1[C@H](C(=O)O)[C@@H](c2cc(OC)c3c(c2)OCO3)CN1CC(=O)N(CCCC)CCCC
InChIKey: GHDYDXZRKIXRDK-RDXXDGPGSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Tested for binding affinity for human Endothelin A receptor by measuring its ability to displace [125I]ET1 from chinese hamster ovary cells(CHO)
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 530.71, ALogP 5.31, HBA 6, HBD 1, PSA 88.54, QED 0.33
Compound (SMILES): O=c1c(-c2ccco2)nnc2n(-c3ccccc3)c3ccccc3n12
InChIKey: AWLXMIOPONXPFQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B receptor expressed in CHO cells assessed as inhibition of NECA-mediated cAMP accumulation
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 328.33, ALogP 3.29, HBA 6, HBD 0, PSA 65.33, QED 0.5
Compound (SMILES): O=c1c(-c2ccccc2)nnc2n(-c3ccccc3)c3ccccc3n12
InChIKey: BFVHCJSDSWWYEY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cell membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 338.37, ALogP 3.7, HBA 5, HBD 0, PSA 52.19, QED 0.49
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(C2Cc3ccccc3C2)CC1
InChIKey: VMQXRAQBUYWEOG-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonistic activity against Opioid receptor delta 1
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 395.85, ALogP 4.81, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): C[C@H]1CCC[C@H](/C=C/[C@@H]2[C@H]3COC(=O)[C@H]3C[C@H]3CCCC[C@@H]32)N1C
InChIKey: MYEVCMOLMLFGOC-FVTIIWQTSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: The compound was tested in vitro for binding activity against M1 muscarinic receptor in homogenates of the cerebral cortex of rat using [3H]pirenzepine as radioligand
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 331.5, ALogP 4.03, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc2c(c1)OC(CCC)(C(=O)O)CC2
InChIKey: JHPUSZOXXQWTST-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for human peroxisome proliferator activated receptor gamma using scintillation proximity assay (SPA)
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 504.62, ALogP 7.23, HBA 5, HBD 1, PSA 74.22, QED 0.25
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCN1CCCC1=O
InChIKey: IWEQMCSDVPZVMA-UMTXDNHDSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Tested for binding affinity for human Endothelin A receptor by measuring its ability to displace [125I]ET1 from chinese hamster ovary cells(CHO)
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 515.65, ALogP 3.33, HBA 6, HBD 1, PSA 99.62, QED 0.43
Compound (SMILES): OC1(c2cccc(C(F)(F)F)c2)CCN(C2CCC3CCCCC3C2)CC1
InChIKey: SRTQOYUOPOJCLI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonistic activity against Opioid receptor delta 1
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 381.48, ALogP 5.35, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCCOc1ccc2c(c1)OC(C)(C(=O)O)CC2
InChIKey: VWFYUDHZTCZXBE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for human peroxisome proliferator activated receptor gamma using scintillation proximity assay (SPA)
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 490.6, ALogP 6.84, HBA 5, HBD 1, PSA 74.22, QED 0.28
Compound (SMILES): C[C@@H]1C(=O)NC2=Nc3cccc(Cl)c3CN21
InChIKey: BHZFZYLBVSWUMT-ZCFIWIBFSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 235.67, ALogP 1.66, HBA 3, HBD 1, PSA 44.7, QED 0.74
Compound (SMILES): COc1ccc([C@H]2CNC(=O)C2)cc1OC1CCCC1
InChIKey: HJORMJIFDVBMOB-GFCCVEGCSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 catalytic domain (86 to 413 residues) (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 275.35, ALogP 2.62, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO
InChIKey: OMFXVFTZEKFJBZ-HJTSIMOOSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Affinity for human EMP expressed in ERG2 deficient strain of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine as radioligand
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 346.47, ALogP 2.67, HBA 4, HBD 2, PSA 74.6, QED 0.81