lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCCn1cc(C2=C(c3cccc4ccccc34)C(=O)NC2=O)c2cccnc21
InChIKey: WLEWZWNDSXTRLZ-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of protein kinase C-gamma
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
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 gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of protein kinase C-gamma
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
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: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease 7
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
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: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at Luc-fused AhR (unknown origin) transcriptional activity expressed in human LS174T cells incubated for 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 196.05, ALogP 2.93, HBA 0, HBD 1, PSA 15.79, QED 0.67
Compound (SMILES): C[N+](C)(C)C[C@H](O)CC(=O)[O-]
InChIKey: PHIQHXFUZVPYII-ZCFIWIBFSA-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 161.2, ALogP -1.81, HBA 3, HBD 1, PSA 60.36, QED 0.49
Compound (SMILES): COc1ccccc1C1=C(c2cn(CCCNS(C)(=O)=O)c3ncccc23)C(=O)NC1=O
InChIKey: HWNCVVIALYGUHT-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of protein kinase C-gamma
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 454.51, ALogP 1.55, HBA 7, HBD 2, PSA 119.39, QED 0.39
Compound (SMILES): CCC1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccccc4)cc3F)cc2O1
InChIKey: AKDZHLYKWMYKAK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro potency of PPAR gene activation against human Peroxisome proliferator activated receptor alpha using chimeric Gal4-hPPAR transactivation assay (TA)
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of matrix metalloprotease-1.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 477.54, ALogP 1.91, HBA 7, HBD 2, PSA 125.48, QED 0.48
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ncc(C(F)(F)F)cc1Cl
InChIKey: WFTBLYUVDBPJAV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Effective concentration of compound against glycogen synthase kinase-3 in HEK293 cells
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
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: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease 7
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
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: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease 7
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
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 receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Tested for binding affinity for human Endothelin B receptor by measuring its ability to displace [125I]ET-3 from chinese hamster ovary cells(CHO)
Measurement: IC50 = 39700 nM (pChEMBL 4.400000095367432)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cell membrane
Measurement: Ki = 3277 nM (pChEMBL 5.489999771118164)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 adenosine receptor expressed in CHO cell membrane
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 338.37, ALogP 3.7, HBA 5, HBD 0, PSA 52.19, QED 0.49
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc2c(c1)OC(CCC)(C(=O)O)CC2
InChIKey: JHPUSZOXXQWTST-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro potency of PPAR gene activation against human Peroxisome proliferator activated receptor alpha using chimeric Gal4-hPPAR transactivation assay (TA)
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
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 receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Tested for binding affinity for human Endothelin B receptor by measuring its ability to displace [125I]ET-3 from chinese hamster ovary cells(CHO)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 515.65, ALogP 3.33, HBA 6, HBD 1, PSA 99.62, QED 0.43
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCCOc1ccc2c(c1)OC(C)(C(=O)O)CC2
InChIKey: VWFYUDHZTCZXBE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro potency of PPAR gene activation against human Peroxisome proliferator activated receptor alpha using chimeric Gal4-hPPAR transactivation assay (TA)
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
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 Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
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) using [3H]-cAMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 = 1062 nM (pChEMBL 5.96999979019165)
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: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 35600 nM (pChEMBL 4.449999809265137)
Descriptors: MW 346.47, ALogP 2.67, HBA 4, HBD 2, PSA 74.6, QED 0.81
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc2c(c1)OC(C)(C(=O)O)CC2
InChIKey: REPLEBPTHZQCFG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro potency of PPAR gene activation against human Peroxisome proliferator activated receptor alpha using chimeric Gal4-hPPAR transactivation assay (TA)
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 476.57, ALogP 6.45, HBA 5, HBD 1, PSA 74.22, QED 0.32
Compound (SMILES): C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1c[nH]c2ccccc12
InChIKey: PJKWYBIJVPNFJI-FBLLAGFSSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease 7
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 475.59, ALogP 4.44, HBA 4, HBD 4, PSA 111.29, QED 0.13
Compound (SMILES): Oc1ccc(CCc2cc(O)cc(O)c2)cc1
InChIKey: HITJFUSPLYBJPE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 expressed in HEK293 cells assessed as decrease in AITC-induced calcium influx preincubated for 6 mins followed by AITC addition measured for 1 min by Fluo-4 dye-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 230.26, ALogP 2.59, HBA 3, HBD 3, PSA 60.69, QED 0.76
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-QQZNOUBOSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: The compound was tested in vitro for binding activity against M2 muscarinic receptor in homogenates of the brainstem of rat using [3H]quinuclidinyl benzilate (QNB) as radioligand
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 331.5, ALogP 4.03, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CC(C)(C)CCC
InChIKey: OAEWNSKRLBVVBV-QSEAXJEQSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125I]-endothelin-1 binding to EDNRA
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 532.72, ALogP 5.54, HBA 6, HBD 1, PSA 88.54, QED 0.32
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ccccc1Cl
InChIKey: CAGLPTUMBKISRZ-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of protein kinase C-gamma
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 381.82, ALogP 2.64, HBA 5, HBD 2, PSA 84.22, QED 0.67
Compound (SMILES): CC(NC(=O)OCCCc1c[nH]cn1)C(C)(C)C
InChIKey: RVNLVECYTMCMTN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Receptor profile was evaluated at Histamine H3 receptor of guinea pig ileum
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 253.35, ALogP 2.5, HBA 3, HBD 2, PSA 67.01, QED 0.79
Compound (SMILES): C1=C(c2cc3ccccc3o2)C2CCN1CC2
InChIKey: AYQKIBOBFAZBCX-UHFFFAOYSA-N
Target: Farnesyltransferase, putative (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5W4
Assay: Inhibition of Leishmania major recombinant squalene synthase expressed in Escherichia coli by liquid scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 225.29, ALogP 3.5, HBA 2, HBD 0, PSA 16.38, QED 0.74
Compound (SMILES): COc1ccccc1C1=C(c2cn(CCCNC(=O)OC(C)(C)C)c3ncccc23)C(=O)NC1=O
InChIKey: MJSXSLBYCSPRHR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Protein tyrosine kinase Lyn
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 476.53, ALogP 3.53, HBA 7, HBD 2, PSA 111.55, QED 0.4
Compound (SMILES): COc1cc(/C=C/c2ccc(OC)c(O)c2)cc(OC)c1
InChIKey: UQIWTPQGJCCTPA-SNAWJCMRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL cells assessed as A23187-stimulated LTB4 production preincubated for 15 mins followed by A23187 addition and measured after 10 mins by HPLC analysis
Measurement: IC50 = 5480 nM (pChEMBL 5.260000228881836)
Descriptors: MW 286.33, ALogP 3.59, HBA 4, HBD 1, PSA 47.92, QED 0.85
Compound (SMILES): CCC1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccccc4)cc3)cc2O1
InChIKey: HSKSXVIDFRFRQN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro potency of PPAR gene activation against human Peroxisome proliferator activated receptor alpha using chimeric Gal4-hPPAR transactivation assay (TA)
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 448.52, ALogP 5.89, HBA 5, HBD 1, PSA 74.22, QED 0.39
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccnc(-c3nnn[nH]3)c2)nc1OCCO
InChIKey: LFWCJABOXHSRGC-UHFFFAOYSA-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]-ET-1 from chinese hamster ovary cells(CHO)
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 577.58, ALogP 2.39, HBA 13, HBD 3, PSA 200.11, QED 0.21
Compound (SMILES): CCCc1cc(Oc2ccc(S(C)(=O)=O)cc2)ccc1OCCCOc1ccc2c(c1)OC(CC)(C(=O)O)CC2
InChIKey: DMHJQMGELZSRPT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro potency of PPAR gene activation against human PPAR gamma receptor using chimeric Gal4-hPPAR transactivation assay (TA)
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 568.69, ALogP 6.24, HBA 7, HBD 1, PSA 108.36, QED 0.24
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIKey: LRJOMUJRLNCICJ-JZYPGELDSA-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 402.49, ALogP 2.13, HBA 6, HBD 2, PSA 100.9, QED 0.7
Compound (SMILES): COc1cccc2c1N1CCN(C)C[C@H]1c1ccccc1C2
InChIKey: GZXNMNCAWGIAAW-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: The binding affinity at the 5-hydroxytryptamine 1A receptor determined using [3H]5-CT
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 294.4, ALogP 3.09, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O
InChIKey: SHIBSTMRCDJXLN-KCZCNTNESA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 390.52, ALogP 2.58, HBA 5, HBD 3, PSA 86.99, QED 0.6
Compound (SMILES): CNc1cc(OC)c(C(=O)N[C@H]2CCCN(Cc3ccccc3)C2)cc1Cl
InChIKey: LGRVHISBHOARSB-INIZCTEOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from recombinant human dopamine receptor D3 expressed in CHO cells at 0.5 nM concentration
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 387.91, ALogP 3.78, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@@]2(CCC(C)[C@H](OC(C)=O)[C@@H](C)Cc3ccccc3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@]1(C(=O)O)O2
InChIKey: QLXYLIUKJHHXQH-VPWPSGNNSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Compound was tested for in vitro inhibitory activity against Candida albicans 2005E microsomal SQS
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 694.77, ALogP 3.19, HBA 11, HBD 5, PSA 223.42, QED 0.14
Compound (SMILES): Oc1cc(C2CCNCC2)sn1
InChIKey: WUINUICOEAZPLK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by voltage-clamp electrophysiology
Measurement: Ki = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 184.26, ALogP 1.32, HBA 4, HBD 2, PSA 45.15, QED 0.69
Compound (SMILES): COc1cccc2c1N1CCN(C)C[C@@H]1c1ccccc1C2
InChIKey: GZXNMNCAWGIAAW-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: The binding affinity at the 5-hydroxytryptamine 1A receptor determined using [3H]5-CT
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 294.4, ALogP 3.09, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NC3CCCCC3)nc21
InChIKey: SPPVVBKDFLCZFT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration was evaluated against epidermal growth factor receptor (EGFr) tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 403.31, ALogP 5.05, HBA 5, HBD 1, PSA 59.81, QED 0.67
Compound (SMILES): O=C(O)CC1CC(CNC(=O)CCCNc2ccccn2)=CCc2ccccc21
InChIKey: LTTIHWWYCLBIKC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of vitronectin from human integrin alphaV-beta5
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 393.49, ALogP 3.52, HBA 4, HBD 3, PSA 91.32, QED 0.45
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C[C@@H]1C
InChIKey: XNUNIHJOMFCFRQ-LIRRHRJNSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from recombinant human dopamine receptor D3 expressed in CHO cells at 0.5 nM concentration
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 387.91, ALogP 3.57, HBA 4, HBD 2, PSA 67.59, QED 0.77
Compound (SMILES): COc1c(C(=O)N[C@H]2CN(Cc3ccccc3)C[C@@H]2C)cc(Br)c2ccccc12
InChIKey: ZLQMLDGHTKCIRQ-AOMKIAJQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from recombinant human dopamine receptor D3 expressed in CHO cells at 0.5 nM concentration
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 453.38, ALogP 4.86, HBA 3, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NCc3ccccc3)nc21
InChIKey: GCVONYYXPDJZOE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration was evaluated against epidermal growth factor receptor (EGFr) tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 411.29, ALogP 4.91, HBA 5, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): O=c1c(-c2ccccc2)nnc2n(Cc3ccccc3)c3ccccc3n12
InChIKey: UPGOQMMSMGYTMO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 adenosine receptor expressed in CHO cell membrane
Measurement: Ki = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 352.4, ALogP 3.76, HBA 5, HBD 0, PSA 52.19, QED 0.5
Compound (SMILES): COc1c(C(=O)N[C@H]2CN(Cc3ccccc3)C[C@H]2C)cc(Br)c2ccccc12
InChIKey: ZLQMLDGHTKCIRQ-ZHRRBRCNSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from recombinant human dopamine receptor D3 expressed in CHO cells at 0.5 nM concentration
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 453.38, ALogP 4.86, HBA 3, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): CNc1cc(OC)c(C(=O)N[C@H]2CN(Cc3ccccc3)C[C@H]2C)cc1Cl
InChIKey: DCJWAUUNGWWIFD-KUHUBIRLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from recombinant human dopamine receptor D3 expressed in CHO cells at 0.5 nM concentration
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 387.91, ALogP 3.64, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: BVPWJMCABCPUQY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 373.88, ALogP 3.33, HBA 4, HBD 2, PSA 67.59, QED 0.79
Compound (SMILES): O=c1c(-c2ccco2)nnc2n(Cc3ccccc3)c3ccccc3n12
InChIKey: LAKWSLSTUWRCOM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 adenosine receptor expressed in CHO cell membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 342.36, ALogP 3.35, HBA 6, HBD 0, PSA 65.33, QED 0.5
Compound (SMILES): CN1N=C2CCN(C(=O)[C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)C[C@@]2(Cc2ccccc2)C1=O
InChIKey: KVLLHLWBPNCVNR-SKCUWOTOSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: Agonist activity at rat GHSR expressed in CHO cells incubated for 60 min by FLIPR assay
Measurement: EC50 = 0.017 nM (pChEMBL 10.770000457763672)
Descriptors: MW 505.62, ALogP 1.71, HBA 6, HBD 2, PSA 117.33, QED 0.54
Compound (SMILES): CCn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccccc3)nc21
InChIKey: XZBKAAPFQAVYSN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration was evaluated against epidermal growth factor receptor (EGFr) tyrosine kinase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 411.29, ALogP 5.53, HBA 5, HBD 1, PSA 59.81, QED 0.48
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCn1cccn1
InChIKey: DOMNHAGPHWGKAM-TVZXLZGTSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Tested for binding affinity for human Endothelin B receptor by measuring its ability to displace [125I]ET-3 from chinese hamster ovary cells(CHO)
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 498.62, ALogP 3.6, HBA 7, HBD 1, PSA 97.13, QED 0.45
Compound (SMILES): Sc1nc2ccccc2o1
InChIKey: FLFWJIBUZQARMD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 151.19, ALogP 2.12, HBA 3, HBD 1, PSA 26.03, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2nc3ccccc3o2)cc1
InChIKey: OWRFFBWURVTRDI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 286.31, ALogP 4.03, HBA 5, HBD 0, PSA 69.17, QED 0.41
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1
InChIKey: ODJLBQGVINUMMR-HZXDTFASSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 404.5, ALogP 1.9, HBA 6, HBD 3, PSA 104.06, QED 0.48
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NCCO)nc21
InChIKey: GOWKLVGETIDUTE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration was evaluated against epidermal growth factor receptor (EGFr) tyrosine kinase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 365.22, ALogP 2.71, HBA 6, HBD 2, PSA 80.04, QED 0.74
Compound (SMILES): COc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cn1
InChIKey: NBPINIBREWXSRV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration was evaluated against epidermal growth factor receptor (EGFr) tyrosine kinase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 428.28, ALogP 4.45, HBA 7, HBD 1, PSA 81.93, QED 0.52
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccnc3)nc21
InChIKey: SJHLMHPRVRNIFW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration was evaluated against epidermal growth factor receptor (EGFr) tyrosine kinase
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 398.25, ALogP 4.44, HBA 6, HBD 1, PSA 72.7, QED 0.55
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: HVYWMOMLDIMFJA-DPAQBDIFSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: increase in Daunorubicn intracellular accumulation (Daunorubicin: ? uM) in NIH-G185 cells
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 386.66, ALogP 7.39, HBA 1, HBD 1, PSA 20.23, QED 0.49
Compound (SMILES): CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: QMBJSIBWORFWQT-DFXBJWIESA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 404.93, ALogP 4.75, HBA 4, HBD 0, PSA 60.44, QED 0.62
Compound (SMILES): C/C=C\C(C)(C)C[C@H]1[C@H](C(=O)O)[C@@H](c2ccc3c(c2)OCO3)CN1CC(=O)N(CCCC)CCCC
InChIKey: GRLXMEBTWXGKTK-XNAUMBEWSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Tested for binding affinity for human Endothelin B receptor by measuring its ability to displace [125I]ET-3 from chinese hamster ovary cells(CHO)
Measurement: IC50 = 92700 nM (pChEMBL 4.03000020980835)
Descriptors: MW 500.68, ALogP 5.31, HBA 5, HBD 1, PSA 79.31, QED 0.37
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCc1ccccn1
InChIKey: FIVLYOIAUYHSKL-FMGHJNRGSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity for endothelin B receptor by measuring its ability to displace [125I]-ET-3 from porcine cerebellar tissue
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 509.65, ALogP 4.34, HBA 6, HBD 1, PSA 92.2, QED 0.43
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CC(C)(C)CCC
InChIKey: ONQFGCOKSYLREQ-QSEAXJEQSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Tested for binding affinity for human Endothelin B receptor by measuring its ability to displace [125I]ET-3 from chinese hamster ovary cells(CHO)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 502.7, ALogP 5.53, HBA 5, HBD 1, PSA 79.31, QED 0.36
Compound (SMILES): CC1CCN(CC#CCN2CCCC2)C1=O
InChIKey: RBHAGHKWJLVUQN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity at [3H]QNB radiolabeled muscarinic M2 receptor in rat heart.
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 220.32, ALogP 0.95, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CCC2/C(=C/C(=O)O)CCC[C@@]21C
InChIKey: FVZJAPUDDDBSCR-MYLZYLCNSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of human Cdc25A phosphatase activity
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 306.49, ALogP 5.68, HBA 1, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): CNc1cc(OC)c(C(=O)N[C@H]2CCN(Cc3ccccc3)C[C@@H]2C)cc1Cl
InChIKey: OJELFRWBMVFUDD-KXBFYZLASA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from recombinant human dopamine receptor D3 expressed in CHO cells at 0.5 nM concentration
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 401.94, ALogP 4.03, HBA 4, HBD 2, PSA 53.6, QED 0.77
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NCc3cccnc3)nc21
InChIKey: XHGSDPKRXJOFGF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration was evaluated against epidermal growth factor receptor (EGFr) tyrosine kinase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 412.28, ALogP 4.31, HBA 6, HBD 1, PSA 72.7, QED 0.54
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NCc3ccccn3)nc21
InChIKey: UVQZXQCNEXGALO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration was evaluated against epidermal growth factor receptor (EGFr) tyrosine kinase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 412.28, ALogP 4.31, HBA 6, HBD 1, PSA 72.7, QED 0.54
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCC(=O)NCC(=O)N[C@H](Cc1c(C)cccc1C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: OLHDSEHCXLLTLE-VJGNERBWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro inhibitory activity was determined against Opioid receptor delta 1 in mouse vas deferens
Measurement: IC50 = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 611.74, ALogP 1.07, HBA 7, HBD 7, PSA 199.95, QED 0.16
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-GVAUOCQISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro inhibitory activity was determined against Opioid receptor delta 1 in mouse vas deferens
Measurement: IC50 = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 583.69, ALogP 0.45, HBA 7, HBD 7, PSA 199.95, QED 0.16
Compound (SMILES): Cc1cccc(C)c1C[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: OLHDSEHCXLLTLE-QKDODKLFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory activity against Opioid receptor delta 1 of (endomorphin 2) in mouse vas deferens was determined
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 611.74, ALogP 1.07, HBA 7, HBD 7, PSA 199.95, QED 0.16
Compound (SMILES): CCOC(=O)CCCc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: NXHGGDQABDGSFK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration was evaluated against epidermal growth factor receptor (EGFr) tyrosine kinase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 511.41, ALogP 5.93, HBA 7, HBD 1, PSA 86.11, QED 0.3
Compound (SMILES): CNc1cc(OC)c(C(=O)N[C@H]2CN(Cc3ccccc3)C[C@@H]2C)cc1Cl
InChIKey: DCJWAUUNGWWIFD-LIRRHRJNSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from recombinant human dopamine receptor D3 expressed in CHO cells at 0.5 nM concentration
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 387.91, ALogP 3.64, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): CCOC(=O)c1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: NYRCHGFYXOCTEO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration was evaluated against epidermal growth factor receptor (EGFr) tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 469.33, ALogP 5.22, HBA 7, HBD 1, PSA 86.11, QED 0.4
Compound (SMILES): C#CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2Cl)nc2c(N)nc(F)nc21
InChIKey: KCIOVTSUEXGUFJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of cy3B-GM from Hsp90alpha
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 433.87, ALogP 3.23, HBA 8, HBD 1, PSA 97.31, QED 0.33
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(O)cc3)nc21
InChIKey: XLLINEQPLUTYIF-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human recombinant C-Kit
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.26, ALogP 4.75, HBA 6, HBD 2, PSA 80.04, QED 0.47
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(O)c3)nc21
InChIKey: YLOVBNCIDYKIDW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration was evaluated against epidermal growth factor receptor (EGFr) tyrosine kinase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 413.26, ALogP 4.75, HBA 6, HBD 2, PSA 80.04, QED 0.51
Compound (SMILES): COc1cc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc(OC)c1
InChIKey: RYCIKEDAOOTILW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration was evaluated against epidermal growth factor receptor (EGFr) tyrosine kinase
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 457.32, ALogP 5.06, HBA 7, HBD 1, PSA 78.27, QED 0.45
Compound (SMILES): COc1ccccc1Nc1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1
InChIKey: FCUQJIQLHXSQHY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration was evaluated against epidermal growth factor receptor (EGFr) tyrosine kinase
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 427.29, ALogP 5.05, HBA 6, HBD 1, PSA 69.04, QED 0.49
Compound (SMILES): COc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1C
InChIKey: PBDZUUYDHCFPJM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration was evaluated against epidermal growth factor receptor (EGFr) tyrosine kinase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 441.32, ALogP 5.36, HBA 6, HBD 1, PSA 69.04, QED 0.46
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(CO)c3)nc21
InChIKey: ZIQFYVPVJZEOFS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration was evaluated against epidermal growth factor receptor (EGFr) tyrosine kinase
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 427.29, ALogP 4.54, HBA 6, HBD 2, PSA 80.04, QED 0.5
Compound (SMILES): Fc1ccc(CN2CCC(CCNC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: QWEUHAMEWHLOTG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: IC50 value was evaluated using [3H]WIN-35428 (radioligand) on Dopamine transporter in rat striatum.
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 402.56, ALogP 5.81, HBA 2, HBD 1, PSA 15.27, QED 0.51
Compound (SMILES): Cc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: ZLNBJDSAGVBJSP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration was evaluated against epidermal growth factor receptor (EGFr) tyrosine kinase
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 411.29, ALogP 5.35, HBA 5, HBD 1, PSA 59.81, QED 0.49
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: SIIZPVYVXNXXQG-UQTMIEBXSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Mus musculus
UniProt: Q05921
Assay: Inhibitory activity to prevent binding of added ppp5'A2'p5'A2'pA2'p5'A3'[32P]p5' (c3 label) to RNase L in mouse L cells
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 1005.64
Compound (SMILES): CNC[C@H]1C2CCC(C2)[C@@H]1c1ccc2ccccc2c1
InChIKey: PORDAYLSLHLTRQ-FYOYPEGLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro ability of compound to inhibit 5-HT re-uptake of radiolabeled [3H]-tritium transmitter into synaptosome
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 265.4, ALogP 4.19, HBA 1, HBD 1, PSA 12.03, QED 0.88
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(CC)c3n2)cc1
InChIKey: VYSNYHPSOJCNIW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGF-induced autophosphorylation of PDGF-R in NIH3T3 cells
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 526.47, ALogP 6.25, HBA 7, HBD 1, PSA 72.28, QED 0.26
Compound (SMILES): COc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1
InChIKey: IDCFPJHKTOPZHU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration was evaluated against epidermal growth factor receptor (EGFr) tyrosine kinase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 427.29, ALogP 5.05, HBA 6, HBD 1, PSA 69.04, QED 0.49
Compound (SMILES): CN(C)C[C@H]1C2CCC(C2)[C@@H]1c1ccc2ccccc2c1
InChIKey: NWCPOGFPLUASJD-QUDVFMAMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro ability of compound to inhibit 5-HT re-uptake of radiolabeled [3H]-tritium transmitter into synaptosome
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 279.43, ALogP 4.53, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CN(C)CC1C2CCC(C2)C1c1cccc2ccccc12
InChIKey: OGDCBGGLUZRVAG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro ability of compound to inhibit 5-HT re-uptake of radiolabeled [3H]-tritium transmitter into synaptosome
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 279.43, ALogP 4.53, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCCN(Cc2ccccc2)C1
InChIKey: NKNTXYMZEFEUNK-HNNXBMFYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from recombinant human dopamine receptor D3 expressed in CHO cells at 0.5 nM concentration
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 373.88, ALogP 3.33, HBA 4, HBD 2, PSA 67.59, QED 0.79
Compound (SMILES): CN1C2CC(OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1[C@@H](O)C2
InChIKey: NRKFYDQWSIYFGJ-WSXZXBBNSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from muscarinic acetylcholine receptor M1 of rat brain membrane
Measurement: Ki = 48.3 nM (pChEMBL 7.320000171661377)
Descriptors: MW 359.42, ALogP 3.67, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): CN(C)CC1C2CCC(C2)C1c1ccc2ccccc2c1
InChIKey: NWCPOGFPLUASJD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro ability of compound to inhibit 5-HT re-uptake of radiolabeled [3H]-tritium transmitter into synaptosome
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 279.43, ALogP 4.53, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CN(C)C[C@@H]1C2CCC(C2)[C@H]1c1ccc2ccccc2c1
InChIKey: NWCPOGFPLUASJD-PEVDHWGLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro ability of compound to inhibit 5-HT re-uptake of radiolabeled [3H]-tritium transmitter into synaptosome
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 279.43, ALogP 4.53, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(Br)c3)nc21
InChIKey: LXANAWKXDMMAQX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration was evaluated against epidermal growth factor receptor (EGFr) tyrosine kinase
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 476.16, ALogP 5.81, HBA 5, HBD 1, PSA 59.81, QED 0.41
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(Cl)cc3)nc21
InChIKey: NHNZOSYAEBEEDW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration was evaluated against epidermal growth factor receptor (EGFr) tyrosine kinase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 431.71, ALogP 5.7, HBA 5, HBD 1, PSA 59.81, QED 0.45
Compound (SMILES): CCn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccncc3)nc21
InChIKey: DAZNPHVDUSTLGK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration was evaluated against epidermal growth factor receptor (EGFr) tyrosine kinase
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 412.28, ALogP 4.92, HBA 6, HBD 1, PSA 72.7, QED 0.52
Compound (SMILES): CNc1cc(OC)c(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1Cl
InChIKey: LGUNRSBYISSUIH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from recombinant human dopamine receptor D3 expressed in CHO cells at 0.5 nM concentration
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 387.91, ALogP 3.78, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): COc1c(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)cc(I)c2ccccc12
InChIKey: MNUMQOWSJLDQOS-QGZVFWFLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from recombinant human dopamine receptor D3 expressed in CHO cells at 0.5 nM concentration
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 486.35, ALogP 4.46, HBA 3, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccncc1
InChIKey: XHWRWCSCBDLOLM-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 284.34, ALogP 2.36, HBA 5, HBD 2, PSA 84.66, QED 0.75
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(CCCC(=O)O)cc3)nc21
InChIKey: CBIJGNHFFWAGLZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of avian c-Src tyrosine kinase
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 483.36, ALogP 5.45, HBA 6, HBD 2, PSA 97.11, QED 0.36
Compound (SMILES): CCCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1
InChIKey: QOSLUZXSYUGPOU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration was evaluated against epidermal growth factor receptor (EGFr) tyrosine kinase
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 377.28, ALogP 4.51, HBA 5, HBD 1, PSA 59.81, QED 0.66
Compound (SMILES): COc1cccc2c1N1CCN(C)CC1c1ccccc1C2
InChIKey: GZXNMNCAWGIAAW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: The binding affinity at the 5-hydroxytryptamine 1A receptor determined using [3H]5-CT
Measurement: Ki = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 294.4, ALogP 3.09, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(C(=O)O)c3)nc21
InChIKey: RBURTLAMOSHNGX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration was evaluated against epidermal growth factor receptor (EGFr) tyrosine kinase
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 441.27, ALogP 4.74, HBA 6, HBD 2, PSA 97.11, QED 0.47
Compound (SMILES): COc1c(C(=O)NCC[C@@H]2CCN(Cc3ccccc3)C2)cc(Br)c2ccccc12
InChIKey: RJZYRNTXYJEPMD-LJQANCHMSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from recombinant human dopamine receptor D3 expressed in CHO cells at 0.5 nM concentration
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 467.41, ALogP 5.25, HBA 3, HBD 1, PSA 41.57, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccccc1CSc1nc2ccccc2o1
InChIKey: WRHRPRGUICELEZ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 286.31, ALogP 4.03, HBA 5, HBD 0, PSA 69.17, QED 0.41
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NCCCCCC(=O)O)nc21
InChIKey: GWLRNLPJEBRBCZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration was evaluated against epidermal growth factor receptor (EGFr) tyrosine kinase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 435.31, ALogP 4.36, HBA 6, HBD 2, PSA 97.11, QED 0.51
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NCCc3ccccn3)nc21
InChIKey: NRYIWRROVMCMDV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration was evaluated against epidermal growth factor receptor (EGFr) tyrosine kinase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 426.31, ALogP 4.35, HBA 6, HBD 1, PSA 72.7, QED 0.51
Compound (SMILES): C#Cc1cc(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)c(OC)c2ccccc12
InChIKey: GLJZGPDTNBDSGN-HXUWFJFHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from recombinant human dopamine receptor D3 expressed in CHO cells at 0.5 nM concentration
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 384.48, ALogP 3.83, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): COc1c(C(=O)NC[C@@H]2CCN(Cc3ccccc3)C2)cc(Br)c2ccccc12
InChIKey: CNAWUGXPLJMOSN-SFHVURJKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from recombinant human dopamine receptor D3 expressed in CHO cells at 0.5 nM concentration
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 453.38, ALogP 4.86, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H]1NCc2ccc(cc2)OCCOCCNC(=O)[C@H](C(C)C)NC1=O
InChIKey: FIQBSLXLTLJIQG-YQYWCZHNSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: The compound was tested for inhibition of Human Cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 731.89, ALogP 2.85, HBA 9, HBD 6, PSA 176.35, QED 0.16