lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCCN1CCC2(CC1)OCc1ccccc12)[C@H]1CCCN1Cc1ccccc1
InChIKey: MAKMQGKJURAJEN-RUZDIDTESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from cloned human delta opioid receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.6, ALogP 3.68, HBA 4, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): O=C(NCCCN1CCC2(CCc3ccccc32)CC1)c1ccccc1OCc1ccccc1
InChIKey: BZYCJZFLTTYKQH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from cloned human delta opioid receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.61, ALogP 5.37, HBA 3, HBD 1, PSA 41.57, QED 0.47
Compound (SMILES): O=C(NCCCN1CCC2(CCc3ccccc32)CC1)[C@@H]1CCCN1Cc1ccccc1
InChIKey: SXKJNRIJMAGHAV-SANMLTNESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from cloned human delta opioid receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.62, ALogP 4.14, HBA 3, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OC[C@@H]1CCN2CCC[C@@H]12
InChIKey: JTBHFVSMJCSNFC-HZMBPMFUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine receptor D2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.81, ALogP 2.57, HBA 5, HBD 1, PSA 64.79, QED 0.68
Compound (SMILES): CSc1ccc(-c2ccccc2C2CCC(F)(F)CC2C(=O)NCC#N)cc1
InChIKey: AINATGOAAJKINN-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against humanized rabbit Cathepsin K
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 400.49, ALogP 5.23, HBA 3, HBD 1, PSA 52.89, QED 0.55
Compound (SMILES): CN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S
InChIKey: LBRYJAAWKRWXCV-TWGQIWQCSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged MitoNEET cytosolic domain (32 to 108 residues) expressed in Escherichia coli BL21 by Cheng-Prusoff analysis
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 269.78, ALogP 3.17, HBA 3, HBD 0, PSA 20.31, QED 0.58
Compound (SMILES): O=C(NCCCN1CCC2(CCc3ccccc32)CC1)c1ccccc1Oc1ccccc1
InChIKey: KFXRFKRUMZXDFI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from cloned human delta opioid receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.59, ALogP 5.58, HBA 3, HBD 1, PSA 41.57, QED 0.49
Compound (SMILES): CC(/C=C1\SC(=S)N(NS(=O)(=O)c2ccccc2)C1=O)=C\c1ccccc1
InChIKey: DMYRIVYLLBJZLW-PZAFVPBJSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 416.55, ALogP 3.73, HBA 5, HBD 1, PSA 66.48, QED 0.59
Compound (SMILES): CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1
InChIKey: YBBLVLTVTVSKRW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG3 cells by scintillation spectrometry
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 293.37, ALogP 2.93, HBA 5, HBD 0, PSA 78.29, QED 0.87
Compound (SMILES): O=C1CC(N2CCN(c3ccc(O)cc3)CC2)C(=O)N1c1ccccc1
InChIKey: JJFJQFJFFVLMCX-UHFFFAOYSA-N
Target: NADP-dependent malic enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P48163
Assay: Inhibition of His-tagged human recombinant full length ME1 using L-malate and beta-NADP+ as substrate preincubated with enzyme for 5 mins followed by beta-NADP+ challenge and incubated under shaking for 5 mins followed by incubation for 2 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 351.41, ALogP 1.85, HBA 5, HBD 1, PSA 64.09, QED 0.86
Compound (SMILES): Cn1nc(C(=O)OC[C@@H]2CCN3CCC[C@@H]23)c2ccccc21
InChIKey: HSJJCSVABNNXON-JSGCOSHPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine receptor D2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.37, ALogP 2.21, HBA 5, HBD 0, PSA 47.36, QED 0.82
Compound (SMILES): NCc1ccc(C(=O)c2ccc3c(-c4ccc(OCC(=O)O)cc4)nocc2-3)cc1
InChIKey: IFFRDFVDIMGZEB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibitory activity against CD45 phosphatase
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 402.41, ALogP 3.6, HBA 6, HBD 2, PSA 115.65, QED 0.45
Compound (SMILES): O=C(NCCCN1CCC2(CCc3ccccc32)CC1)[C@H]1CCCN1Cc1ccccc1
InChIKey: SXKJNRIJMAGHAV-AREMUKBSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from cloned human delta opioid receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.62, ALogP 4.14, HBA 3, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): O=C(OC[C@@H]1CCN2CCC[C@@H]12)c1c[nH]c2ccccc12
InChIKey: FQUPQQRFDMPEMK-LRDDRELGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine receptor D2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.36, ALogP 2.81, HBA 3, HBD 1, PSA 45.33, QED 0.88
Compound (SMILES): O=C(OC[C@@H]1CCN2CCC[C@@H]12)c1[nH]nc2ccccc12
InChIKey: DJPQWKJCTULKTC-FZMZJTMJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine receptor D2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.35, ALogP 2.2, HBA 4, HBD 1, PSA 58.22, QED 0.88
Compound (SMILES): CNC(=O)C1CCCCNC(=O)CCC(C(=O)O)NC(CCc2ccccc2)C(=O)N1
InChIKey: NSZHVJWSFHBPMB-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Binding affinity to MMP8
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 432.52, ALogP 0.34, HBA 5, HBD 5, PSA 136.63, QED 0.46
Compound (SMILES): CC(C)CC(C(=O)N[C@H]1CCCCCCCCCCNC1=O)[C@H](O)C(=O)NO
InChIKey: JGRIYRSQHHLUHI-BSOSBYQFSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Binding affinity to MMP7
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 399.53, ALogP 1.64, HBA 5, HBD 5, PSA 127.76, QED 0.34
Compound (SMILES): O=C(CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(C[C@@H]1CCCO1)CC3)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(C[C@@H]1CCCO1)CC3
InChIKey: XPVQMCQVPCFYJK-LHQHLCNUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at human mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 821.16, ALogP 9.79, HBA 8, HBD 0, PSA 77.54, QED 0.1
Compound (SMILES): O=C(CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3)Nc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: QLUTYDCNNSXFHZ-NFPFDFKCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at human mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 788.17, ALogP 11.07, HBA 5, HBD 1, PSA 61.88, QED 0.11
Compound (SMILES): CCCCCCCCc1ccc(CCCCCCC2OCC(COP(=O)([O-])O)O2)cc1.[K+]
InChIKey: UUBLVPAFODDZAX-UHFFFAOYSA-M
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K5E0
Assay: Activity at LPA3 receptor in RH7777 rat hepatoma cell line
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 456.56, ALogP 5.93, HBA 4, HBD 2, PSA 85.22, QED 0.22
Compound (SMILES): CCCCCCC/C=C/CCCCCCCC[C@@H]1OC[C@@H](COP(=O)([O-])O)O1.[K+]
InChIKey: XPLLOSDMHARKBM-SCACHBFTSA-M
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K5E0
Assay: Activity at LPA3 receptor in RH7777 rat hepatoma cell line
Measurement: IC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 420.53, ALogP 5.87, HBA 4, HBD 2, PSA 85.22, QED 0.16
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)C[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1)c1ccc(Br)cc1
InChIKey: GJITXIQQHBXCIH-GOSISDBHSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Binding affinity to MMP7
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 541.42, ALogP 4.9, HBA 4, HBD 3, PSA 116.33, QED 0.29
Compound (SMILES): COc1cc(-c2ccc3c(c2)NC(=O)/C3=C\c2c[nH]c3ncccc23)ccc1O
InChIKey: UVEHBAKIUGLPCL-NVMNQCDNSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibitory activity against SGK
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 383.41, ALogP 4.44, HBA 4, HBD 3, PSA 87.24, QED 0.46
Compound (SMILES): COc1cc(-c2ccc3c(c2)NC(=O)/C3=C\c2ncc[nH]2)ccc1O
InChIKey: MKJOYZLSTNIBNH-UVTDQMKNSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibitory activity against PKC gamma
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 333.35, ALogP 3.28, HBA 4, HBD 3, PSA 87.24, QED 0.64
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCc3ccccc32)c(=O)c2ccccc21
InChIKey: WEYCXMJNFXQFNI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Effect on [35S]GTP-gamma-S binding to human CB2 receptor
Measurement: EC50 = 157.4 nM (pChEMBL 6.800000190734863)
Descriptors: MW 388.51, ALogP 5, HBA 3, HBD 1, PSA 51.1, QED 0.6
Compound (SMILES): Cc1ccc(Cn2nc(C(=O)NC3C4(C)CCC(C4)C3(C)C)cc2-c2ccc(Cl)c(C)c2)cc1
InChIKey: SUGVYNSRNKFXQM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor assessed as inhibition of forskolin-stimulated cAMP accumulation in presence of JWH133
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 476.06, ALogP 6.81, HBA 3, HBD 1, PSA 46.92, QED 0.44
Compound (SMILES): COc1cc(-c2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)ccc1O
InChIKey: AYSXURJZVXBSRV-WJDWOHSUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against EGFR
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 332.36, ALogP 3.89, HBA 3, HBD 3, PSA 74.35, QED 0.64
Compound (SMILES): O=C(/C=C/C=C/C(=O)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: JMSLPWMQABBNIP-SYTGOYKNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at human mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 729.02, ALogP 9.03, HBA 6, HBD 0, PSA 59.08, QED 0.11
Compound (SMILES): O=C(O)CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: BAHBDPWIXMBTRC-QQXLIOKXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at human mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 495.7, ALogP 6.66, HBA 4, HBD 1, PSA 66.84, QED 0.2
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2)Oc2cc(O)ccc21
InChIKey: KEZLDSPIRVZOKZ-AUWJEWJLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonist activity at rat adenosine A1 receptor
Measurement: Ki = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 254.24, ALogP 2.71, HBA 4, HBD 2, PSA 66.76, QED 0.77
Compound (SMILES): O=C(CCCCCCCCC(=O)Oc1ccc2c(c1)[C@]13CCCCC1[C@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: LWMXWHIOMHIBJP-LARLNUDWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at human mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 789.16, ALogP 11.04, HBA 6, HBD 0, PSA 59.08, QED 0.1
Compound (SMILES): C#CCCCn1c(Cc2cc(OC)c(OC)cc2Br)nc2c(N)nc(F)nc21
InChIKey: IQOUGKPSADGLPZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibitory activity against Hsp90 in human breast cancer MDA-MB-468 cell line
Measurement: EC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 448.3, ALogP 3.33, HBA 7, HBD 1, PSA 88.08, QED 0.34
Compound (SMILES): Cc1ccn2c(-c3cccc(-c4ccccc4C#N)c3)cnc2n1
InChIKey: PEBWTLIJBCZFOA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H] Ro15-1788 from recombinant human GABAA alpha2 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 310.36, ALogP 4.24, HBA 4, HBD 0, PSA 53.98, QED 0.56
Compound (SMILES): C#CCCCn1c(Cc2cc(OC)c(OC)cc2Cl)nc2c(N)nc(F)nc21
InChIKey: NANFVDQWIFFKGJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: biochemical assay: The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and uses a fluorescence polarization method. When using cell lysates instead of recombinant protein, the assay measures binding to average.
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 403.85, ALogP 3.22, HBA 7, HBD 1, PSA 88.08, QED 0.37
Compound (SMILES): CC(C)NCCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)ncnc21
InChIKey: SUPVGFZUWFMATN-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 512.38, ALogP 3.28, HBA 9, HBD 2, PSA 100.11, QED 0.37
Compound (SMILES): N#Cc1cc(F)ccc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccc1F
InChIKey: XXRKXVKJMSIZSM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H] Ro15-1788 from recombinant human GABAA alpha2 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 400.31, ALogP 5.23, HBA 4, HBD 0, PSA 53.98, QED 0.43
Compound (SMILES): CC(C)NCCCn1c(Sc2cc3c(cc2Br)OCO3)nc2c(N)ncnc21
InChIKey: MWGWLDJLENCVRQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibitory activity against Hsp90 in human breast cancer SKBr3 cell line
Measurement: EC50 = 38.8 nM (pChEMBL 7.409999847412109)
Descriptors: MW 465.38, ALogP 3.44, HBA 9, HBD 2, PSA 100.11, QED 0.51
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(Cc1ccccc1)CC2
InChIKey: QMECPMOWMNRLSL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake in cells transfected with human GlyT1 cDNA
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.42, ALogP 2.62, HBA 3, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): C#CCCCn1c(Cc2cc3c(cc2Cl)OCO3)nc2c(N)nc(F)nc21
InChIKey: BZOAIOKTNVREBR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: biochemical assay: The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and uses a fluorescence polarization method. When using cell lysates instead of recombinant protein, the assay measures binding to average.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 387.8, ALogP 2.93, HBA 7, HBD 1, PSA 88.08, QED 0.41
Compound (SMILES): C#CCCCn1c(Cc2cc(OC)c(OC)cc2I)nc2c(N)nc(F)nc21
InChIKey: DLZALBVCWWQWAJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: biochemical assay: The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and uses a fluorescence polarization method. When using cell lysates instead of recombinant protein, the assay measures binding to average.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 495.3, ALogP 3.17, HBA 7, HBD 1, PSA 88.08, QED 0.23
Compound (SMILES): CN1CC[C@]23c4c5ccc(OC(=O)CCCCCCCCC(=O)Oc6ccc7c(c6)[C@@]68CCCCC6[C@@H](C7)N(CC6CCC6)CC8)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: VAFOYDSKVKJZEN-OXGMEHGPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at human mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 763.03, ALogP 7.98, HBA 8, HBD 1, PSA 88.54, QED 0.1
Compound (SMILES): O=C(CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3)Oc1ccccc1
InChIKey: KQRGFLVMMWWNDC-JEDFLWLISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at human mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 571.8, ALogP 8.18, HBA 5, HBD 0, PSA 55.84, QED 0.14
Compound (SMILES): COc1ccc2cnn(C[C@H](C)N)c2c1
InChIKey: WSEWULCWBQDNEH-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from cloned human 5HT2A receptor expressed in CHO cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 205.26, ALogP 1.39, HBA 4, HBD 1, PSA 53.07, QED 0.82
Compound (SMILES): Cc1c(O)ccc2cnn(C[C@H](C)N)c12
InChIKey: UFWMKRXWOOOKPI-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from cloned human 5HT2A receptor expressed in CHO cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 205.26, ALogP 1.4, HBA 4, HBD 2, PSA 64.07, QED 0.78
Compound (SMILES): C[C@H](N)Cn1ncc2ccc(O)c(F)c21
InChIKey: TZBBLWXEAUOTGZ-LURJTMIESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from cloned human 5HT2A receptor expressed in CHO cells
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 209.22, ALogP 1.23, HBA 4, HBD 2, PSA 64.07, QED 0.78
Compound (SMILES): NCCn1ncc2ccc(O)cc21
InChIKey: RVQKKYXTHSVLLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from cloned human 5HT2A receptor expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 177.21, ALogP 0.7, HBA 4, HBD 2, PSA 64.07, QED 0.71
Compound (SMILES): C[C@H](N)Cn1ncc2ccc(O)cc21
InChIKey: WBYHTZYHAFNBKW-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from cloned human 5HT2A receptor expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 191.23, ALogP 1.09, HBA 4, HBD 2, PSA 64.07, QED 0.75
Compound (SMILES): CC(C)NCCCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21
InChIKey: JPPCGDGMQGJGQK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Her2 degradation in human breast cancer SKBr3 cell line
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 512.33, ALogP 2.86, HBA 8, HBD 2, PSA 100.11, QED 0.29
Compound (SMILES): c1ccc2sc(-c3ccc4c(c3)OCO4)nc2c1
InChIKey: KFRUKJKGQSVNAD-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 255.3, ALogP 3.69, HBA 4, HBD 0, PSA 31.35, QED 0.66
Compound (SMILES): O=C(CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CC1)CC3)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: QNRYHDKBHDCJAD-ZTYOUPSCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at human mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 775.13, ALogP 10.65, HBA 6, HBD 0, PSA 59.08, QED 0.1
Compound (SMILES): CNC(=O)[C@H]1S[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: JPMMQQWPKSNQLI-LKCKTBJASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for human Adenosine A3 receptor in CHO cells using [125I]-iodo-AB-MECA
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 344.78, ALogP -0.86, HBA 9, HBD 4, PSA 139.18, QED 0.52
Compound (SMILES): CNC(=O)[C@H]1S[C@@H](n2cnc3c(NC)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: KQEDWUPJFFHILG-QMWPFBOUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for rat adenosine A2A receptor of CHO cells using [3H]CGS-21680 
Measurement: Ki = 6340 nM (pChEMBL 5.199999809265137)
Descriptors: MW 358.81, ALogP -0.4, HBA 9, HBD 4, PSA 125.19, QED 0.55
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4cccnc4)c3)cnc2n1
InChIKey: GFQMHVYMEKXHDT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H] Ro15-1788 from recombinant human GABAA alpha2 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 348.38, ALogP 3.82, HBA 5, HBD 1, PSA 63.31, QED 0.61
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
InChIKey: SABYITLYKSVAAD-CNEMSGBDSA-N
Target: Pyochelin synthase PchD (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9HWG3
Assay: Inhibition of adenylation activity of Pseudomonas aeruginosa PchD after 15 mins by ATP-[32P]pyrophosphate exchange assay
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 466.43, ALogP -1.58, HBA 13, HBD 5, PSA 212.01, QED 0.28
Compound (SMILES): c1csc(-c2nc3ccccc3[nH]2)c1
InChIKey: XXCGVPNWMZKOER-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 200.27, ALogP 3.29, HBA 2, HBD 1, PSA 28.68, QED 0.64
Compound (SMILES): C[C@@H](N)Cn1ncc2ccc(O)cc21
InChIKey: WBYHTZYHAFNBKW-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from cloned human 5HT2A receptor expressed in CHO cells
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 191.23, ALogP 1.09, HBA 4, HBD 2, PSA 64.07, QED 0.75
Compound (SMILES): C[C@H](N)Cn1ncc2ccc(O)c(Cl)c21
InChIKey: VCXUEWRCJZWCJB-LURJTMIESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from cloned human 5HT2A receptor expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 225.68, ALogP 1.74, HBA 4, HBD 2, PSA 64.07, QED 0.82
Compound (SMILES): C[C@H](N)Cn1ncc2ccc(O)c(I)c21
InChIKey: NTWCUBZMEYKYQE-LURJTMIESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from cloned human 5HT2C receptor expressed in CHO cells
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 317.13, ALogP 1.69, HBA 4, HBD 2, PSA 64.07, QED 0.83
Compound (SMILES): C#CCCCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21
InChIKey: WGCZSSWSEAXTCL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibitory activity against Hsp90 in human breast cancer MDA-MB-468 cell line
Measurement: EC50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 479.25, ALogP 2.89, HBA 7, HBD 1, PSA 88.08, QED 0.26
Compound (SMILES): C#CCCCn1c(Cc2cc3c(cc2Br)OCO3)nc2c(N)nc(F)nc21
InChIKey: QGPOJWKORWNCCI-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: biochemical assay: The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and uses a fluorescence polarization method. When using cell lysates instead of recombinant protein, the assay measures binding to average.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 432.25, ALogP 3.04, HBA 7, HBD 1, PSA 88.08, QED 0.38
Compound (SMILES): CC(C)(NC(=O)CCNCC(=O)N1CCC[C@H]1C#N)c1ccccc1
InChIKey: XUDJEDOIMGXNTK-INIZCTEOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: In vitro inhibition of FAP, seprase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 342.44, ALogP 1.53, HBA 4, HBD 2, PSA 85.23, QED 0.74
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCCC(=O)NCCc1ccccc1
InChIKey: HBNLROSMYAVTTQ-INIZCTEOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: In vitro inhibition of FAP, seprase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 328.42, ALogP 0.84, HBA 4, HBD 2, PSA 85.23, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(-c3ccccn3)nc2c1
InChIKey: VRZGTMSSHMHGPC-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 240.22, ALogP 2.53, HBA 4, HBD 1, PSA 84.71, QED 0.55
Compound (SMILES): Cc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(F)cc(C(F)(F)F)c1
InChIKey: PNJKKJNQGSBNDN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 544.91, ALogP 4.7, HBA 5, HBD 2, PSA 115.56, QED 0.33
Compound (SMILES): Nc1ccc2[nH]c(-c3ccccn3)nc2c1
InChIKey: ITFXYBZUPPBWEC-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 210.24, ALogP 2.21, HBA 3, HBD 2, PSA 67.59, QED 0.6
Compound (SMILES): Fc1ccc2nc(-c3ccccn3)[nH]c2c1
InChIKey: AUSVDSQFCRIAEX-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human MetAP1
Measurement: IC50 = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 213.22, ALogP 2.76, HBA 2, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): O=C(O)C1Nc2ccc(Br)cc2C2C=CCC12
InChIKey: REGZZMYIDMVSBE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 294.15, ALogP 2.99, HBA 2, HBD 2, PSA 49.33, QED 0.78
Compound (SMILES): CC(C)(CC(=O)NC(C)(C)c1ccccc1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: GAALJUPHNLYJNQ-KRWDZBQOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: In vitro inhibition of DPP-8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 370.5, ALogP 2.31, HBA 4, HBD 2, PSA 85.23, QED 0.77
Compound (SMILES): O=C(O)C(Cc1c[nH]c2ccccc12)N1C(=O)c2ccccc2C1=O
InChIKey: HPTXLHAHLXOAKV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.33, ALogP 2.46, HBA 3, HBD 2, PSA 90.47, QED 0.72
Compound (SMILES): Cc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(Cl)cc(C#N)c1
InChIKey: BTOMIMSUTLPSHA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase activity using poly (rA)/oligo (dT)15 homopolymer template after 1 hr by ELISA
Measurement: IC50 = 2.69 nM (pChEMBL 8.569999694824219)
Descriptors: MW 518.38, ALogP 4.07, HBA 6, HBD 2, PSA 139.35, QED 0.45
Compound (SMILES): COc1c(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N(CC(C)C)CC(C)C)cc3c2[C@H](C)CNCCc2ccccc2)cc1C
InChIKey: CXPNKNXEHYPKJI-SSEXGKCCSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR M24T
Measurement: IC50 = 57.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 609.9, ALogP 8.81, HBA 3, HBD 2, PSA 57.36, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O
InChIKey: HLUQDWRHBPWVNT-LVHVEONVSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR M24I
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 1201.31
Compound (SMILES): CC(C)(CC(=O)N1Cc2ccccc2C1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: BXAZNJCLCXBVJT-KRWDZBQOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 354.45, ALogP 1.8, HBA 4, HBD 1, PSA 76.44, QED 0.87
Compound (SMILES): O=C(CCC(=O)c1ccccc1)NCCc1c[nH]c2ccccc12
InChIKey: RSBRWYJAUXCERN-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. SA5-Pax8: Cytotoxicity IOSE-T80 Measured in Cell-Based System Using Plate Reader - 7054-07_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 320.39, ALogP 3.49, HBA 2, HBD 2, PSA 61.96, QED 0.65
Compound (SMILES): CCC(CC(=O)O)C(=O)c1ccc(C#Cc2ccccc2)cc1
InChIKey: OQWWYXZJKRAMIK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-16 (SINGLE PROTEIN), Homo sapiens
UniProt: P51512
Assay: Inhibitory activity against MMP16
Measurement: IC50 = 32040 nM (pChEMBL 4.489999771118164)
Descriptors: MW 306.36, ALogP 3.77, HBA 2, HBD 1, PSA 54.37, QED 0.68
Compound (SMILES): COc1ccc(NC(=S)NCCCn2ccnc2)cc1OC
InChIKey: FZQXMGLQANXZRP-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Binding affinity to gQC (unknown origin) assessed as inhibition constant
Measurement: Ki = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 320.42, ALogP 2.28, HBA 5, HBD 2, PSA 60.34, QED 0.6
Compound (SMILES): CCN1CCc2ccccc2Cc2[nH]c3ccccc3c2CC1
InChIKey: HNSLMUBRFVOOOR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of binding to human D2L receptor expressed in HEK 293 cells by radioligand binding assay
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 304.44, ALogP 4.18, HBA 1, HBD 1, PSA 19.03, QED 0.71
Compound (SMILES): CN1CCc2ccccc2Cc2ccn(C)c2CC1
InChIKey: KUEQQBRCJDOEEZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of binding to human D2L receptor expressed in HEK 293 cells by radioligand binding assay
Measurement: Ki = 712 nM (pChEMBL 6.150000095367432)
Descriptors: MW 254.38, ALogP 2.65, HBA 2, HBD 0, PSA 8.17, QED 0.7
Compound (SMILES): CN1CCc2ccccc2Cc2ccsc2CC1
InChIKey: FHSMMEAYPKEOAQ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of binding to human D1 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 257.4, ALogP 3.37, HBA 2, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): C[C@@H]1CN(c2ccc(C#N)c(C(F)(F)F)c2)[C@@H](C)CN1C(=O)Nc1ccc(C(F)(F)F)nc1
InChIKey: JKMJQRRLCJXPOK-QWHCGFSZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 471.41, ALogP 5.12, HBA 4, HBD 1, PSA 72.26, QED 0.62
Compound (SMILES): CN1CCc2ccccc2Cc2ccccc2CC1
InChIKey: BXOLXXSMCLYDNG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of binding to human D2L receptor expressed in HEK 293 cells by radioligand binding assay
Measurement: Ki = 56.5 nM (pChEMBL 7.25)
Descriptors: MW 251.37, ALogP 3.31, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): CN1CCc2ccccc2Cc2ccc(O)cc2CC1
InChIKey: ODBZJKXOIQSFOA-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of D5 dopamine receptor in HEK 293 cells by intracellular calcium assay
Measurement: Ki = 1.69 nM (pChEMBL 8.770000457763672)
Descriptors: MW 267.37, ALogP 3.01, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2cccc3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]2CCCN2C1=O
InChIKey: JUOTYAXVJMXIJJ-RTWQMTKCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from mutant MC4R F184A expressed in HEK293 cells
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 1353.55
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(Br)cc4)cc3)cc2n(C)c1=O
InChIKey: AZGRESCKAVVMKU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist potency at cloned recombinant human adenosine A2B receptor transfected in CHO cells by cAMP assay
Measurement: Kd = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 483.32, ALogP 3.01, HBA 6, HBD 2, PSA 98.12, QED 0.46
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)cc2n(C)c1=O
InChIKey: OTTHALQEWXGENA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist potency at cloned recombinant human adenosine A2A receptor transfected in CHO cells by cAMP assay
Measurement: Kd = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 422.42, ALogP 2.39, HBA 6, HBD 2, PSA 98.12, QED 0.52
Compound (SMILES): COc1cc(OCC(=O)Nc2ccc(Br)cc2)ccc1-c1cc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIKey: FDOSHTFSNUWZRF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist potency at cloned recombinant human adenosine A2B receptor transfected in CHO cells by cAMP assay
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 513.35, ALogP 3.02, HBA 7, HBD 2, PSA 107.35, QED 0.41
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C#N)cc4)cc3)cc2n(C)c1=O
InChIKey: CBNXOSCGWXMGTB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist potency at cloned recombinant human adenosine A2B receptor transfected in CHO cells by cAMP assay
Measurement: Kd = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 429.44, ALogP 2.12, HBA 7, HBD 2, PSA 121.91, QED 0.5
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccccc4)cc3)cc2n(C)c1=O
InChIKey: BUEJCBZTDZRXBI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to recombinant human adenosine A1 receptor
Measurement: Ki = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 404.43, ALogP 2.25, HBA 6, HBD 2, PSA 98.12, QED 0.53
Compound (SMILES): CN(C)[C@H]1C[C@@H](C(=O)N2CCC(Cn3cncn3)(C3CCCCC3)CC2)[C@H](c2ccc(Cl)cc2)C1
InChIKey: VWUNGIMUSCQDHS-UODIDJSMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from mutant MC4R Y287F expressed in HEK293 cells
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 498.12, ALogP 5.24, HBA 5, HBD 0, PSA 54.26, QED 0.55
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: FTGJNWCPPLBYMR-VTQDGRDPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from mutant MC4R Y287F expressed in HEK293 cells
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1289.46
Compound (SMILES): O=C(NCCCN1CCC2(CCc3ccccc32)CC1)[C@@H](O)Cc1ccccc1
InChIKey: UKYQQDBFPUUGLN-QHCPKHFHSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity on nociceptin-induced [35S]GTP-gamma-S binding to ORL1 expressed in CHO cells
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 392.54, ALogP 3.08, HBA 3, HBD 2, PSA 52.57, QED 0.71
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
InChIKey: STQGQHZAVUOBTE-VGBVRHCVSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 527.53, ALogP 1.03, HBA 11, HBD 5, PSA 185.84, QED 0.31
Compound (SMILES): CN1CCN(CCCc2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)cnc3O)cc2)CC1
InChIKey: UJNGZMPNPWMTDP-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibitory activity against IGF1R
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 474.56, ALogP 3.62, HBA 7, HBD 2, PSA 87.16, QED 0.54
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(C)C)P(=O)(O)O)cc2)cc1
InChIKey: BZVYQWLRCHLAGK-QGZVFWFLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 expressed in mouse myeloma cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 399.41, ALogP 2.8, HBA 4, HBD 3, PSA 112.93, QED 0.62
Compound (SMILES): O=C(NCCCN1CCC2(CCc3ccccc32)CC1)c1ccccc1-c1ccccc1
InChIKey: MYGHRPCNCRNXCV-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity on nociceptin-induced [35S]GTP-gamma-S binding to ORL1 expressed in CHO cells
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 424.59, ALogP 5.45, HBA 2, HBD 1, PSA 32.34, QED 0.53
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)cnc3O)cc2)CC1
InChIKey: OLQJOCFRZLUUEL-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibitory activity against IGF1R
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 432.48, ALogP 3.19, HBA 7, HBD 2, PSA 87.16, QED 0.65
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(-c5ccccc5)cc4)cc3)cc2n(C)c1=O
InChIKey: FTVRDQDWDBZPQP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to recombinant human adenosine A1 receptor
Measurement: Ki = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 508.58, ALogP 4.79, HBA 6, HBD 2, PSA 98.12, QED 0.31
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)cnc3O)cc2)CC1
InChIKey: OIGYTQZVSAHUAD-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibitory activity against IGF1R
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 446.51, ALogP 3.18, HBA 7, HBD 2, PSA 87.16, QED 0.62
Compound (SMILES): COc1ccc(C(=O)c2ccc3c(-c4ccc(OCC(=O)O)cc4)nocc2-3)cc1
InChIKey: MKSGIYQLOOWXQY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibitory activity against LAR protein tyrosine phosphatase
Measurement: IC50 = 61700 nM (pChEMBL 4.210000038146973)
Descriptors: MW 403.39, ALogP 4.15, HBA 6, HBD 1, PSA 98.86, QED 0.46
Compound (SMILES): CCCCCCCCCCCCCCc1ccc(C(=O)c2ccc3c(-c4ccc(OCC(=O)O)cc4)nocc2-3)cc1
InChIKey: KZQWOEXRMPURDP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibitory activity against LAR protein tyrosine phosphatase
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 569.74, ALogP 9.38, HBA 5, HBD 1, PSA 89.63, QED 0.09
Compound (SMILES): CN1CCN(CCc2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)cnc3O)cc2)CC1
InChIKey: JNAZGEGXKHNDBG-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibitory activity against IGF1R
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 460.53, ALogP 3.23, HBA 7, HBD 2, PSA 87.16, QED 0.58
Compound (SMILES): O=C(NCCCN1CCC2(CC1)OCc1ccccc12)[C@H]1CCCN1Cc1ccccc1
InChIKey: MAKMQGKJURAJEN-RUZDIDTESA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity on nociceptin-induced [35S]GTP-gamma-S binding to ORL1 expressed in CHO cells
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 433.6, ALogP 3.68, HBA 4, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): O=C(NCCCN1CCC2(CCc3ccccc32)CC1)c1ccccc1OCc1ccccc1
InChIKey: BZYCJZFLTTYKQH-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity on nociceptin-induced [35S]GTP-gamma-S binding to ORL1 expressed in CHO cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 454.61, ALogP 5.37, HBA 3, HBD 1, PSA 41.57, QED 0.47
Compound (SMILES): O=C(NCCCN1CCC2(CCc3ccccc32)CC1)[C@@H]1CCCN1Cc1ccccc1
InChIKey: SXKJNRIJMAGHAV-SANMLTNESA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity on nociceptin-induced [35S]GTP-gamma-S binding to ORL1 expressed in CHO cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 431.62, ALogP 4.14, HBA 3, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): CSc1ccc(-c2ccccc2C2CCC(F)(F)CC2C(=O)NCC#N)cc1
InChIKey: AINATGOAAJKINN-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory activity against rabbit Cathepsin K
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 400.49, ALogP 5.23, HBA 3, HBD 1, PSA 52.89, QED 0.55
Compound (SMILES): O=C(NCCCN1CCC2(CCc3ccccc32)CC1)c1ccccc1Oc1ccccc1
InChIKey: KFXRFKRUMZXDFI-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity on nociceptin-induced [35S]GTP-gamma-S binding to ORL1 expressed in CHO cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 440.59, ALogP 5.58, HBA 3, HBD 1, PSA 41.57, QED 0.49
Compound (SMILES): CC(/C=C1\SC(=S)N(NS(=O)(=O)c2ccccc2)C1=O)=C\c1ccccc1
InChIKey: DMYRIVYLLBJZLW-PZAFVPBJSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 5384 nM (pChEMBL 5.269999980926514)
Descriptors: MW 416.55, ALogP 3.73, HBA 5, HBD 1, PSA 66.48, QED 0.59
Compound (SMILES): CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1
InChIKey: YBBLVLTVTVSKRW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using dibenzylfluorescein substrate preincubated for 30 mins measured after 30 mins by fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 293.37, ALogP 2.93, HBA 5, HBD 0, PSA 78.29, QED 0.87
Compound (SMILES): Cn1nc(C(=O)OC[C@@H]2CCN3CCC[C@@H]23)c2ccccc21
InChIKey: HSJJCSVABNNXON-JSGCOSHPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to adrenergic beta-1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.37, ALogP 2.21, HBA 5, HBD 0, PSA 47.36, QED 0.82
Compound (SMILES): NCc1ccc(C(=O)c2ccc3c(-c4ccc(OCC(=O)O)cc4)nocc2-3)cc1
InChIKey: IFFRDFVDIMGZEB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibitory activity against LAR protein tyrosine phosphatase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.41, ALogP 3.6, HBA 6, HBD 2, PSA 115.65, QED 0.45
Compound (SMILES): O=C(NCCCN1CCC2(CCc3ccccc32)CC1)[C@H]1CCCN1Cc1ccccc1
InChIKey: SXKJNRIJMAGHAV-AREMUKBSSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity on nociceptin-induced [35S]GTP-gamma-S binding to ORL1 expressed in CHO cells
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 431.62, ALogP 4.14, HBA 3, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): O=C(OC[C@@H]1CCN2CCC[C@@H]12)c1c[nH]c2ccccc12
InChIKey: FQUPQQRFDMPEMK-LRDDRELGSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to adrenergic beta-1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.36, ALogP 2.81, HBA 3, HBD 1, PSA 45.33, QED 0.88
Compound (SMILES): O=C(OC[C@@H]1CCN2CCC[C@@H]12)c1[nH]nc2ccccc12
InChIKey: DJPQWKJCTULKTC-FZMZJTMJSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to adrenergic beta-1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.35, ALogP 2.2, HBA 4, HBD 1, PSA 58.22, QED 0.88
Compound (SMILES): O=C(CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(C[C@@H]1CCCO1)CC3)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(C[C@@H]1CCCO1)CC3
InChIKey: XPVQMCQVPCFYJK-LHQHLCNUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at human mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 821.16, ALogP 9.79, HBA 8, HBD 0, PSA 77.54, QED 0.1
Compound (SMILES): O=C(CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3)Nc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: QLUTYDCNNSXFHZ-NFPFDFKCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at human mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 788.17, ALogP 11.07, HBA 5, HBD 1, PSA 61.88, QED 0.11
Compound (SMILES): COc1cc(-c2ccc3c(c2)NC(=O)/C3=C\c2c[nH]c3ncccc23)ccc1O
InChIKey: UVEHBAKIUGLPCL-NVMNQCDNSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against SRC
Measurement: IC50 = 2377 nM (pChEMBL 5.619999885559082)
Descriptors: MW 383.41, ALogP 4.44, HBA 4, HBD 3, PSA 87.24, QED 0.46