lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc2c(c1)OC(C)(C(=O)O)CC2
InChIKey: REPLEBPTHZQCFG-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 = 750 nM (pChEMBL 6.119999885559082)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease 3
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
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: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using dibenzylfluorescein as substrate preincubated for 30 mins measured after 2 hrs by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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 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 = 39.81 nM (pChEMBL 7.400000095367432)
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: [125I]-endothelin-1 saturation binding
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
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 alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory concentration against protein kinase C-alpha using histone as substrate
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
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), Rattus norvegicus
UniProt: Q9QYN8
Assay: The compound was evaluated for pKi at Histamine H3 receptor of rat cerebral cortex synaptosomes
Measurement: Ki = 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: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Binding affinity for muscarinic acetylcholine receptor M3 by measuring displacement of [3H]QNB from guinea pig parotid gland
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
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: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin A
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
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 human 5-LOX expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition by HPLC analysis
Measurement: IC50 = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 286.33, ALogP 3.59, HBA 4, HBD 1, PSA 47.92, QED 0.85
Compound (SMILES): CC(C)(C)c1onc(O)c1CC(N)C(=O)O
InChIKey: PIXJURSCCVBKRF-UHFFFAOYSA-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 228.25, ALogP 0.63, HBA 5, HBD 3, PSA 109.58, QED 0.7
Compound (SMILES): CCC1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccccc4)cc3)cc2O1
InChIKey: HSKSXVIDFRFRQN-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 > 15000 nM (pChEMBL 4.823999881744385)
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 receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity to ETB receptor (unknown origin) assessed as inhibition constant
Measurement: Ki > 130 nM (pChEMBL 6.886000156402588)
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 binding affinity for human PPAR gamma receptor using scintillation proximity assay (SPA)
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 568.69, ALogP 6.24, HBA 7, HBD 1, PSA 108.36, QED 0.24
Compound (SMILES): C/C=C/CC[C@H]1[C@H](C(=O)O)[C@@H](c2ccc3c(c2)OCO3)CN1CC(=O)N(CCCC)CCCC
InChIKey: LJAJVLFIUBQRPL-WZIUVIDRSA-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 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 472.63, ALogP 4.67, HBA 5, HBD 1, PSA 79.31, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCC(N(C)C)CC1)C(=O)NCc1cnc(C)nc1N
InChIKey: LQEGZASPPAQUNS-KUCMJJRQSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibitory activity against porcine Pepsin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 821.08, ALogP 2.57, HBA 10, HBD 7, PSA 224.01, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)CCC[N+](C)(C)C)C(=O)NCc1cnc(C)nc1N.[Cl-]
InChIKey: XLTKWRONBZSSRI-FCCZITBLSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibitory activity against porcine Pepsin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 795.06, ALogP 2.44, HBA 9, HBD 7, PSA 217.53, QED 0.08
Compound (SMILES): CC1OC(SCN)C(O)C(O)C1O
InChIKey: ICTFAEXWYAJZLB-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibitory activity against alpha-L-fucosidase in human placenta at PH of 6.5; Mixed Inhibition type
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 209.27, ALogP -1.54, HBA 6, HBD 4, PSA 95.94, QED 0.41
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: 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 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: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: The binding affinity at the Dopamine receptor D4 determined using [3H]YM-09151-2
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone [0.5 nM (Kd=0.2-0.45 nM)] from human recombinant dopamine receptor D2S expressed in CHO cells at 0.5 nM concentration
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 387.91, ALogP 3.78, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): c1ccc(OCCCc2c[nH]cn2)cc1
InChIKey: DOOCQHQHBHNOGX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro inhibitory activity against histamine H3 receptor using [3H]histamine as radioligand from rat cerebral cortex synaptosomes
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 202.26, ALogP 2.42, HBA 2, HBD 1, PSA 37.91, QED 0.76
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), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of juvenile male rat liver microsomal squalene synthase
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 694.77, ALogP 3.19, HBA 11, HBD 5, PSA 223.42, QED 0.14
Compound (SMILES): COc1ccccc1CC[C@H](CP(=O)(O)CCCCN1C(=O)c2ccccc2C1=O)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1
InChIKey: PPRNBKQKXZPFHI-JOMNFKBKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase-A (MMP-2).
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 661.74, ALogP 5.76, HBA 6, HBD 3, PSA 142.11, QED 0.09
Compound (SMILES): O=C(O)CC1CC(CNC(=O)CCCCNc2ccccn2)=CCc2ccccc21
InChIKey: HXARURWAKJJNNF-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of fibrinogen from Human integrin alphaIIb-beta3
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 407.51, ALogP 3.91, HBA 4, HBD 3, PSA 91.32, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@@H](CC1CCCCC1)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
InChIKey: MFAFAEJTFBGXMU-SJWYQIPUSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibitory activity against porcine Pepsin.
Measurement: IC50 = 38500 nM (pChEMBL 4.420000076293945)
Descriptors: MW 752.96, ALogP 2.97, HBA 10, HBD 7, PSA 226.76, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@@H](CC1CCCCC1)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cccnc1
InChIKey: QFLMAWWUGVKQOP-KZLGYGLBSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibitory activity against porcine Pepsin.
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 722.93, ALogP 3.69, HBA 8, HBD 6, PSA 187.85, QED 0.13
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
InChIKey: ROYKKXNENWERFL-ZJEVERBASA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibitory activity against porcine Pepsin.
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 766.98, ALogP 3.36, HBA 10, HBD 7, PSA 226.76, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
InChIKey: IJCHNOXSWVSDOP-WITQEOTBSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibitory activity against porcine Pepsin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 753.99, ALogP 4, HBA 10, HBD 7, PSA 217.89, QED 0.11
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 = 25704 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: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: The binding affinity at the Dopamine receptor D4 determined using [3H]YM-09151-2
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 294.4, ALogP 3.09, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(=O)(O)CCCCNC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)Nc1ccccc1
InChIKey: DTQSORRPTAWCFK-SMXONETASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase-A (MMP-2).
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 702.83, ALogP 5.88, HBA 5, HBD 4, PSA 144.91, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCC(NC(=O)OC(C)(C)C)CC1)C(=O)NCc1cnc(C)nc1N
InChIKey: SRTQIVBOFPIILO-XWLYGYOUSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibitory activity against porcine Pepsin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 893.14, ALogP 3.54, HBA 11, HBD 8, PSA 259.1, QED 0.1
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NC3CCCCC3)nc21
InChIKey: SPPVVBKDFLCZFT-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 = 1600 nM (pChEMBL 5.800000190734863)
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-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of vitronectin from Human integrin alphaV-beta3
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 393.49, ALogP 3.52, HBA 4, HBD 3, PSA 91.32, QED 0.45
Compound (SMILES): COC(=O)CCP(=O)(O)C[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1
InChIKey: WRARKZOMOGNDCB-VWNXMTODSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase-A (MMP-2).
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 516.58, ALogP 4.24, HBA 5, HBD 3, PSA 121.8, QED 0.26
Compound (SMILES): COc1cc(CCCCc2ccccc2)ccc1CCN
InChIKey: OPIZIKOWMQZFRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against rat 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 283.42, ALogP 3.76, HBA 2, HBD 1, PSA 35.25, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CS(=O)(=O)CC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
InChIKey: HCHGOFLDYWGIJR-PMKJXMQSSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibitory activity against porcine Pepsin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 816.03, ALogP 2.84, HBA 12, HBD 6, PSA 248.87, QED 0.11
Compound (SMILES): COc1cc(/C=C/c2cc(O)cc(O)c2)ccc1O
InChIKey: ANNNBEZJTNCXHY-NSCUHMNNSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to N-terminal hexa-histidine tagged TTR V30M mutant (unknown origin) expressed in Escherichia coli assessed as dissociation constant at 60 uM by ITC assay
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 258.27, ALogP 2.98, HBA 4, HBD 3, PSA 69.92, QED 0.74
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C[C@@H]1C
InChIKey: XNUNIHJOMFCFRQ-LIRRHRJNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone [0.5 nM (Kd=0.2-0.45 nM)] from human recombinant dopamine receptor D2S expressed in CHO cells at 0.5 nM concentration
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 387.91, ALogP 3.57, HBA 4, HBD 2, PSA 67.59, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)CSCC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1cnc(C)nc1N
InChIKey: NBHPPUJYQFRWKJ-LXWVMJOTSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibitory activity against porcine Pepsin.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 800.08, ALogP 4.51, HBA 11, HBD 6, PSA 214.73, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
InChIKey: KICXJEMGCUTKSB-UNPUSGQVSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibitory activity against porcine Pepsin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 751.97, ALogP 4.21, HBA 10, HBD 6, PSA 214.73, QED 0.12
Compound (SMILES): COc1ccc(-c2ccccc2)cc1CCN
InChIKey: MMNYANAUZJAHNU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against rat 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand
Measurement: Ki = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 227.31, ALogP 2.86, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
InChIKey: IJCHNOXSWVSDOP-IRODVYFGSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibitory activity against porcine Pepsin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 753.99, ALogP 4, HBA 10, HBD 7, PSA 217.89, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCC(C(=O)O)CC1)C(=O)NCc1cnc(C)nc1N
InChIKey: STIKABWSDUATPK-YQRBTOPUSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibitory activity against porcine Pepsin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 822.02, ALogP 2.34, HBA 10, HBD 8, PSA 258.07, QED 0.1
Compound (SMILES): COc1cc(CCCc2ccccc2)ccc1CCN
InChIKey: BUKRCGJRPKMYNL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against rat 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 269.39, ALogP 3.37, HBA 2, HBD 1, PSA 35.25, QED 0.84
Compound (SMILES): COc1cc(CCCC2CCCCC2)ccc1CCN
InChIKey: LHLIQTFLFFGKTN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against rat 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 275.44, ALogP 4.1, HBA 2, HBD 1, PSA 35.25, QED 0.81
Compound (SMILES): COc1c(C(=O)N[C@H]2CN(Cc3ccccc3)C[C@@H]2C)cc(Br)c2ccccc12
InChIKey: ZLQMLDGHTKCIRQ-AOMKIAJQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone [0.5 nM (Kd=0.2-0.45 nM)] from human recombinant dopamine receptor D2S expressed in CHO cells at 0.5 nM concentration
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of avian c-Src tyrosine kinase
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
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 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 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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone [0.5 nM (Kd=0.2-0.45 nM)] from human cloned dopamine receptor D2S expressed in CHO cells at 0.5 nM concentration
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 453.38, ALogP 4.86, HBA 3, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): CCOC(=O)C1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCC(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CC(=O)N[C@H](C(=O)NCc2cnc(C)nc2N)[C@@H](C)CC)CC1
InChIKey: OJSJJFYMVWKMPG-KUCMJJRQSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibitory activity against porcine Pepsin.
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 850.07, ALogP 2.82, HBA 11, HBD 7, PSA 247.07, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1)C(=O)NCc1cnc(C)nc1N
InChIKey: MTFKYPBHBWGHHE-JPBNRJMQSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibitory activity against porcine Pepsin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 779.98, ALogP 1.88, HBA 10, HBD 7, PSA 230, QED 0.11
Compound (SMILES): CNc1cc(OC)c(C(=O)N[C@H]2CN(Cc3ccccc3)C[C@H]2C)cc1Cl
InChIKey: DCJWAUUNGWWIFD-KUHUBIRLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone [0.5 nM (Kd=0.2-0.45 nM)] from human recombinant dopamine receptor D2S expressed in CHO cells at 0.5 nM concentration
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
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 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cell membrane
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
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 GHSR in Wistar rat pituitary gland cells assessed as induction of GH release by RIA
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 505.62, ALogP 1.71, HBA 6, HBD 2, PSA 117.33, QED 0.54
Compound (SMILES): CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc2c(N)ncnc21
InChIKey: TUOSCZDRWRYPRS-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory activity against HER2
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.44, ALogP 2.83, HBA 8, HBD 1, PSA 97.31, QED 0.65
Compound (SMILES): CCn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccccc3)nc21
InChIKey: XZBKAAPFQAVYSN-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 411.29, ALogP 5.53, HBA 5, HBD 1, PSA 59.81, QED 0.48
Compound (SMILES): Sc1nc2ccccc2s1
InChIKey: YXIWHUQXZSMYRE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 167.26, ALogP 2.59, HBA 3, HBD 1, PSA 12.89, QED 0.59
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-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 = 1.06 nM (pChEMBL 8.970000267028809)
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 Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
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: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
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: N+/K+ ATPase alpha-4/beta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P07340
Assay: Inhibition of recombinant rat Na+/K+-ATPase alpha4/beta1 expressed in baculovirus infected insect Sf9 cell membranes using [gamma-32P]ATP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of Na+, K+ and Mg2+ by liquid scintillation counting
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of avian c-Src tyrosine kinase
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of avian c-Src tyrosine kinase
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of avian c-Src tyrosine kinase
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
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: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Orthosteric agonist activity at recombinant human N-terminal His6-tagged RORgammat ligand binding domain (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) assessed as increase in coactivator, N-terminal biotinylated SRC-1 box2 peptide recruitment incubated for 60 mins by TR-FRET assay
Measurement: EC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 386.66, ALogP 7.39, HBA 1, HBD 1, PSA 20.23, QED 0.49
Compound (SMILES): CC(=O)NCSC1OC(C)C(O)C(O)C1O
InChIKey: DSTLKPZPAMHSBO-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibitory activity against alpha-L-fucosidase in human placenta at PH of 6.5; Mixed Inhibition type
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 251.3, ALogP -1.36, HBA 6, HBD 4, PSA 99.02, QED 0.46
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: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
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-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 = 1 nM (pChEMBL 9)
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-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by measuring its ability to displace [125I]ET1 from prolactin secreting rat pituitary cells(MMQ)
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
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-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 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 M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity at [3H]PZ radiolabeled muscarinic M1 receptor in rat cortex.
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
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: Concentration required for the inhibitory activity against human Cell division cycle 25A
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 306.49, ALogP 5.68, HBA 1, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(=O)(O)C/C=C/CN1C(=O)c2ccccc2C1=O)C(=O)Nc1ccccc1
InChIKey: LMJBKCLEHMNEQJ-ZFCSCTFJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase-A (MMP-2).
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 629.69, ALogP 5.53, HBA 5, HBD 3, PSA 132.88, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)CCC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1cnc(C)nc1N
InChIKey: SGNIGQPRTHODHG-DIHQDUKCSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibitory activity against porcine Pepsin.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 768.01, ALogP 4.55, HBA 10, HBD 6, PSA 214.73, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1cnc(C)nc1N
InChIKey: OWXQDSNBNKFMJU-QTCSXKEMSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibitory activity against porcine Pepsin.
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 783.03, ALogP 3.71, HBA 10, HBD 7, PSA 226.76, QED 0.1
Compound (SMILES): COc1ccc(O)cc1CCN
InChIKey: TUYQTLFSASJJSG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against rat 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand
Measurement: Ki = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 167.21, ALogP 0.9, HBA 3, HBD 2, PSA 55.48, QED 0.7
Compound (SMILES): COc1cc(-c2ccccc2)ccc1CCN
InChIKey: GXIPZIWKSUZDAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against rat 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand
Measurement: Ki = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 227.31, ALogP 2.86, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): CNc1cc(OC)c(C(=O)N[C@H]2CCN(Cc3ccccc3)C[C@@H]2C)cc1Cl
InChIKey: OJELFRWBMVFUDD-KXBFYZLASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone [0.5 nM (Kd=0.2-0.45 nM)] from human recombinant dopamine receptor D2S expressed in CHO cells at 0.5 nM concentration
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 401.94, ALogP 4.03, HBA 4, HBD 2, PSA 53.6, QED 0.77
Compound (SMILES): COc1ccc(OCCc2ccccc2)cc1CCN
InChIKey: XZYBODNZTGTBIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against rat 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand
Measurement: Ki = 1790 nM (pChEMBL 5.75)
Descriptors: MW 271.36, ALogP 2.82, HBA 3, HBD 1, PSA 44.48, QED 0.84
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NCc3cccnc3)nc21
InChIKey: XHGSDPKRXJOFGF-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 = 3200 nM (pChEMBL 5.5)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of avian c-Src tyrosine kinase
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 412.28, ALogP 4.31, HBA 6, HBD 1, PSA 72.7, QED 0.54
Compound (SMILES): CN(C)CCCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: KSCDJRWPBJOREH-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 498.41, ALogP 5.38, HBA 7, HBD 1, PSA 72.28, QED 0.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1cnc(C)nc1N
InChIKey: HQWUNRFDHMRGJE-DHWQJOKWSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibitory activity against porcine Pepsin.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 769, ALogP 3.32, HBA 10, HBD 7, PSA 226.76, QED 0.1
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)NCCCCP(=O)(O)C[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1
InChIKey: DEQRLFQPZJLTBQ-LMERMFHRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase-A (MMP-2).
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 640.76, ALogP 4.58, HBA 5, HBD 4, PSA 144.91, QED 0.15
Compound (SMILES): CCNC(=O)NCCCCP(=O)(O)C[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1
InChIKey: PWMJELWPVMQEPL-VPUSJEBWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase-A (MMP-2)
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 572.69, ALogP 4.77, HBA 4, HBD 5, PSA 136.63, QED 0.14
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: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro inhibitory activity was determined against Opioid receptor mu 1 in guinea pig ileum
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro inhibitory activity was determined against Opioid receptor mu 1 in guinea pig ileum
Measurement: IC50 = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 583.69, ALogP 0.45, HBA 7, HBD 7, PSA 199.95, QED 0.16
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: JVCXXLBLDDZMDG-SDHOMARFSA-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 = 0.17 nM (pChEMBL 9.770000457763672)
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: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro inhibitory activity was determined against Opioid receptor mu 1 in guinea pig ileum
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of avian c-Src tyrosine kinase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone [0.5 nM (Kd=0.2-0.45 nM)] from human recombinant dopamine receptor D2S expressed in CHO cells at 0.5 nM concentration
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 387.91, ALogP 3.64, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): COc1cc(OCCc2ccccc2)ccc1CCN
InChIKey: FGCUUVXZCGWSBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against rat 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 271.36, ALogP 2.82, HBA 3, HBD 1, PSA 44.48, QED 0.84
Compound (SMILES): COc1ccc(OCCc2ccc(Br)cc2)cc1CCN
InChIKey: SBJQOCFOTJYSGU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against rat 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 350.26, ALogP 3.58, HBA 3, HBD 1, PSA 44.48, QED 0.83
Compound (SMILES): CCOC(=O)c1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: NYRCHGFYXOCTEO-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 469.33, ALogP 5.22, HBA 7, HBD 1, PSA 86.11, QED 0.4
Compound (SMILES): CCOC(=O)c1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1
InChIKey: OHRKRHOJNKVMAQ-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 469.33, ALogP 5.22, HBA 7, HBD 1, PSA 86.11, QED 0.4
Compound (SMILES): COc1cc(C#CCCCc2ccccc2)ccc1CCN
InChIKey: NNSCYTVKHDKQOO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against rat 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 293.41, ALogP 3.57, HBA 2, HBD 1, PSA 35.25, QED 0.65
Compound (SMILES): COc1cc(CCCCCc2ccccc2)ccc1CCN
InChIKey: AAJRSNRXMUUFIO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against rat 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 297.44, ALogP 4.15, HBA 2, HBD 1, PSA 35.25, QED 0.71
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-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of GM-cy3B from Hsp90 in human SKBR3 cells after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of avian c-Src tyrosine kinase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of avian c-Src tyrosine kinase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of avian c-Src tyrosine kinase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 457.32, ALogP 5.06, HBA 7, HBD 1, PSA 78.27, QED 0.45
Compound (SMILES): O=C(O)CC1CC(CNC(=O)CCCc2ccc3c(n2)NCCC3)=CCc2ccccc21
InChIKey: XGZVUDGXURHWEC-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of fibrinogen from Human integrin alphaIIb-beta3
Measurement: IC50 = 1495 nM (pChEMBL 5.829999923706055)
Descriptors: MW 433.55, ALogP 4.01, HBA 4, HBD 3, PSA 91.32, QED 0.55
Compound (SMILES): COc1ccccc1Nc1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1
InChIKey: FCUQJIQLHXSQHY-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 427.29, ALogP 5.05, HBA 6, HBD 1, PSA 69.04, QED 0.49
Compound (SMILES): CNC[C@H]1C2CCC(C2)[C@@H]1c1ccc2cc(OC)ccc2c1
InChIKey: RPEDEMBGNMELBV-YHZLUUAOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-Nisoxetine from norepinephrine transporter
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 295.43, ALogP 4.2, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): COc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1C
InChIKey: PBDZUUYDHCFPJM-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 = 50 nM (pChEMBL 7.300000190734863)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of avian c-Src tyrosine kinase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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), Homo sapiens
UniProt: Q01959
Assay: Affinity was evaluated using [3H]DA (radioligand) on Cloned human Dopamine transporter expressed in HEK cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 402.56, ALogP 5.81, HBA 2, HBD 1, PSA 15.27, QED 0.51
Compound (SMILES): Fc1ccc(C(NCCC2CCN(Cc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: VGRLTUHUYGCCLF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Affinity was evaluated using [3H]DA (radioligand) on Cloned human Dopamine transporter expressed in HEK cells
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 420.55, ALogP 5.95, HBA 2, HBD 1, PSA 15.27, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(=O)(O)CCCCN1Cc2ccccc2C1=O)C(=O)Nc1ccccc1
InChIKey: CIARJCUCRKNXEE-PPTMTGTBSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase-A (MMP-2).
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 617.73, ALogP 6.11, HBA 4, HBD 3, PSA 115.81, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(=O)(O)CCCCNC(=O)Cc1ccccc1)C(=O)Nc1ccccc1
InChIKey: AYKWMGZBLRUSIJ-BHYZAODMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase-A (MMP-2).
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 619.74, ALogP 5.81, HBA 4, HBD 4, PSA 124.6, QED 0.11