lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: NYYJKMXNVNFOFQ-MHZLTWQESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Evaluated for its agonist activity against human Beta-3 adrenergic receptor
Measurement: EC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 584.74, ALogP 4.47, HBA 7, HBD 6, PSA 149.02, QED 0.13
Compound (SMILES): CCC(CC)CN1[C@@H]2CC[C@H]1C[C@@H](N(c1ccccc1)c1ccc(C(=O)N(CC)CC)cc1)C2
InChIKey: RDTTXNTWNRKGFI-WLNZHLEZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE radioligand binding to rat opioid receptor delta 1 site from rat brain membranes
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 461.69, ALogP 6.74, HBA 3, HBD 0, PSA 26.79, QED 0.39
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@@H]2C[C@H]3CC[C@@H](C2)N3CCc2ccccc2)cc1
InChIKey: SOYQZAHZNCLEMU-CSSKISATSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE radioligand binding to rat opioid receptor delta 1 site from rat brain membranes
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 481.68, ALogP 6.54, HBA 3, HBD 0, PSA 26.79, QED 0.35
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@@H]2C[C@H]3CC[C@@H](C2)N3C)cc1
InChIKey: TXODNKQQNPHMMZ-BKFWDETESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE radioligand binding to rat opioid receptor delta 1 site from rat brain membranes
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 391.56, ALogP 4.93, HBA 3, HBD 0, PSA 26.79, QED 0.7
Compound (SMILES): CCN(C)C(=O)c1ccc(N(c2ccccc2)[C@@H]2C[C@H]3CC[C@@H](C2)N3CCc2ccccc2)cc1
InChIKey: VNHWYELPPSOQGL-RLPLKTQASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE radioligand binding to rat opioid receptor delta 1 site from rat brain membranes
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 467.66, ALogP 6.15, HBA 3, HBD 0, PSA 26.79, QED 0.4
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](N(c1ccccc1)c1ccc(C(=O)O)cc1)C2
InChIKey: HJTWGPZBUGCLJE-ACDBMABISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE radioligand binding to rat opioid receptor delta 1 site from rat brain membranes
Measurement: Ki = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 336.44, ALogP 4.15, HBA 3, HBD 1, PSA 43.78, QED 0.91
Compound (SMILES): O=C(c1ccc(N(c2ccccc2)[C@@H]2C[C@H]3CC[C@@H](C2)N3CCc2ccccc2)cc1)N1CCCC1
InChIKey: OQNLYQPPCZSMGE-CSSKISATSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE radioligand binding to rat opioid receptor delta 1 site from rat brain membranes
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 479.67, ALogP 6.3, HBA 3, HBD 0, PSA 26.79, QED 0.4
Compound (SMILES): CN(C)C(=O)c1ccc(N(c2ccccc2)[C@@H]2C[C@H]3CC[C@@H](C2)N3C)cc1
InChIKey: XHOCRLBVBKTWIN-KOUNCHBCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE radioligand binding to rat opioid receptor delta 1 site from rat brain membranes
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 363.51, ALogP 4.15, HBA 3, HBD 0, PSA 26.79, QED 0.82
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CCC1CCCCC1)C(N)=O
InChIKey: MYZLOAXXVDGNMQ-FSSWDIPSSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [125I]phosphopeptide binding to Src SH2 domain.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 598.59, ALogP 0.89, HBA 7, HBD 7, PSA 234.45, QED 0.13
Compound (SMILES): CCCN(C)C(=O)c1ccc(N(c2ccccc2)[C@@H]2C[C@H]3CC[C@@H](C2)N3CCc2ccccc2)cc1
InChIKey: IFVIPTPAJIUPDY-CSSKISATSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE radioligand binding to rat opioid receptor delta 1 site from rat brain membranes
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 481.68, ALogP 6.54, HBA 3, HBD 0, PSA 26.79, QED 0.35
Compound (SMILES): CCCC(NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(=O)N(CCCC(=O)O)CCCc1ccccc1
InChIKey: WLAWTJMWDAUUAX-AMVUTOCUSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [125I]-labeled phosphopeptide binding to a Src protein tyrosine kinase SH2 domain.
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 605.63, ALogP 2.82, HBA 6, HBD 5, PSA 182.57, QED 0.16
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@H]2C[C@H]3CC[C@@H](C2)N3)cc1
InChIKey: MYTSDSWMJSRDRF-NPHXMPSESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE radioligand binding to rat opioid receptor delta 1 site from rat brain membranes
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 377.53, ALogP 4.59, HBA 3, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): CC(C)(CCn1cnc2c(O)ncnc21)CCP(=O)(O)O
InChIKey: KIMPUJXERPVMFK-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human erythrocytic PNP (purine nucleoside phosphorylase) in 1 mM phosphate
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 314.28, ALogP 1.52, HBA 6, HBD 3, PSA 121.36, QED 0.69
Compound (SMILES): CC(C)(CCn1cnc2c(O)nc(N)nc21)CCS(N)(=O)=O
InChIKey: OFKKAIVCUDNIFM-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P85973
Assay: Inhibition of calf spleen PNP (purine nucleoside phosphorylase) in 1 mM phosphate
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 328.4, ALogP 0.21, HBA 8, HBD 3, PSA 150.01, QED 0.69
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCCc1cccc2ccccc12
InChIKey: GWEQFOIOJQTTOY-DQEYMECFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [125I]-labeled phosphopeptide binding to a Src protein tyrosine kinase SH2 domain.
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 585.55, ALogP 2.07, HBA 6, HBD 6, PSA 191.36, QED 0.15
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCCCc1ccccc1
InChIKey: AYGIVRKOPCXISK-VXKWHMMOSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [125I]-labeled phosphopeptide binding to a Src protein tyrosine kinase SH2 domain.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 549.52, ALogP 1.3, HBA 6, HBD 6, PSA 191.36, QED 0.14
Compound (SMILES): CC(C)(CCn1cnc2c(O)nc(N)nc21)CCS(=O)(=O)O
InChIKey: FHNIPDPZHMAHGR-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P85973
Assay: Inhibition of calf spleen PNP (purine nucleoside phosphorylase) in 1 mM phosphate
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 329.38, ALogP 0.81, HBA 8, HBD 3, PSA 144.22, QED 0.66
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1
InChIKey: NNULBSISHYWZJU-LLKWHZGFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.41, ALogP -0.56, HBA 9, HBD 3, PSA 147.21, QED 0.35
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@@H]2C[C@H]3CC[C@@H](C2)N3)cc1
InChIKey: MYTSDSWMJSRDRF-JHDGKUDLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE radioligand binding to rat opioid receptor delta 1 site from rat brain membranes
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 377.53, ALogP 4.59, HBA 3, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](C)C(=O)NCCCc1ccccc1
InChIKey: LQZPPAWSRPKNHP-KKSFZXQISA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [125I]-labeled phosphopeptide binding to a Src protein tyrosine kinase SH2 domain.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 491.48, ALogP 1.46, HBA 5, HBD 5, PSA 154.06, QED 0.22
Compound (SMILES): CN(C(=O)c1ccc(N(c2ccccc2)[C@@H]2C[C@H]3CC[C@@H](C2)N3C)cc1)c1ccccc1
InChIKey: GRRGKXADKBALEX-LGKQTMLJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE radioligand binding to rat opioid receptor delta 1 site from rat brain membranes
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 425.58, ALogP 5.73, HBA 3, HBD 0, PSA 26.79, QED 0.52
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](N(c1ccccc1)c1ccc(C(=O)N3CCCC3)cc1)C2
InChIKey: QANVKGAEBNRIDN-BKFWDETESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE radioligand binding to rat opioid receptor delta 1 site from rat brain membranes
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 389.54, ALogP 4.69, HBA 3, HBD 0, PSA 26.79, QED 0.76
Compound (SMILES): COc1ccc2c(=O)c(-c3ccc(OC)c(OC)c3)coc2c1
InChIKey: UKWLNMIPRJLYGH-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 312.32, ALogP 3.49, HBA 5, HBD 0, PSA 57.9, QED 0.74
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@H]2C[C@H]3CC[C@@H](C2)N3CC=C(C)C)cc1
InChIKey: JHKOVBODNPUIOK-KUMHGWDASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE radioligand binding to rat opioid receptor delta 1 site from rat brain membranes
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 445.65, ALogP 6.27, HBA 3, HBD 0, PSA 26.79, QED 0.45
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N(C)CCCC1CCCCC1
InChIKey: DGXWTUANDHNVEV-GOTSBHOMSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Radioligand displacement assay for the binding of [125I]Glu-Pro-Gln-pTyr-Glu-Glu-Ile-Pro-Ile-Tyr-Leu to SRC SH2 domain
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 569.59, ALogP 2.37, HBA 6, HBD 5, PSA 182.57, QED 0.2
Compound (SMILES): CN(C)C(=O)c1ccc(N(c2ccccc2)[C@@H]2C[C@H]3CC[C@@H](C2)N3CCc2ccccc2)cc1
InChIKey: ZZRLVHUAJHHVNW-PKQPGRETSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE radioligand binding to rat opioid receptor delta 1 site from rat brain membranes
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 453.63, ALogP 5.76, HBA 3, HBD 0, PSA 26.79, QED 0.45
Compound (SMILES): C=CCN1[C@@H]2CC[C@H]1C[C@H](N(c1ccccc1)c1ccc(C(=O)N(CC)CC)cc1)C2
InChIKey: ZBBYTOZMJTVBRI-OOSCYNTBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE radioligand binding to rat opioid receptor delta 1 site from rat brain membranes
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 417.6, ALogP 5.49, HBA 3, HBD 0, PSA 26.79, QED 0.53
Compound (SMILES): COC(=O)c1ccccc1OCC(O)CNC(C)(C)C
InChIKey: NZIYLLHOEIBFDE-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Ability to block Beta-1 adrenergic receptor in guinea pig right atria preparation
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 281.35, ALogP 1.6, HBA 5, HBD 2, PSA 67.79, QED 0.78
Compound (SMILES): COC(=O)c1ccccc1OCC(O)CNC(C)C
InChIKey: ZRNPUKBJZYJWCD-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Ability to block Beta-1 adrenergic receptor in guinea pig right atria preparation
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 267.32, ALogP 1.21, HBA 5, HBD 2, PSA 67.79, QED 0.73
Compound (SMILES): C=CCNC(=O)C(=O)[C@H](CC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C
InChIKey: VTYFSGSSYMKKDK-FYVXYBBASA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibitory concentration against HCV NS3 protease was determined
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 709.8, ALogP -1.82, HBA 10, HBD 8, PSA 283.5, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)NCC(=O)O
InChIKey: VNYOJACRBDECNH-QMJGUQGKSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibitory concentration against HCV NS3 protease was determined
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 709.79, ALogP 1.52, HBA 9, HBD 6, PSA 225.65, QED 0.11
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)NCCCC(=O)NCCCc1ccccc1
InChIKey: DOJCQRFKKFRUCB-QFIPXVFZSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [125I]-labeled phosphopeptide binding to a Src protein tyrosine kinase SH2 domain.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 505.51, ALogP 1.85, HBA 5, HBD 5, PSA 154.06, QED 0.19
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N(CCCC(=O)O)CCCc1ccccc1
InChIKey: IUGPAIOEDABMHE-DQEYMECFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [125I]-labeled phosphopeptide binding to a Src protein tyrosine kinase SH2 domain.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 635.61, ALogP 1.88, HBA 7, HBD 6, PSA 219.87, QED 0.12
Compound (SMILES): CNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: LLFHVTCZWFRZNR-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity towards human Beta-3 adrenergic receptor
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 514.6, ALogP 2.52, HBA 7, HBD 6, PSA 149.02, QED 0.2
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@H]2C[C@H]3CC[C@@H](C2)N3CCc2ccc(OC)c(OC)c2)cc1
InChIKey: GUCKXKSRGHSRQI-YHTXFFTCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE radioligand binding to rat opioid receptor delta 1 site from rat brain membranes
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 541.74, ALogP 6.56, HBA 5, HBD 0, PSA 45.25, QED 0.28
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(N)=O
InChIKey: YODRDFZFNSJNTN-GSDHBNRESA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [125I]-labeled phosphopeptide binding to a Src protein tyrosine kinase SH2 domain.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 788.53, ALogP 0.09, HBA 10, HBD 10, PSA 330.67, QED 0.08
Compound (SMILES): COc1ccc(-c2coc3cc(OC)cc(OC)c3c2=O)cc1
InChIKey: PVVORTURQPBPEQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 312.32, ALogP 3.49, HBA 5, HBD 0, PSA 57.9, QED 0.74
Compound (SMILES): NCc1cc(O)no1
InChIKey: ZJQHPWUVQPJPQT-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit rho-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24046
Assay: Partial agonist activity at GABAC rho1 receptor (unknown origin)
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 114.1, ALogP -0.16, HBA 4, HBD 2, PSA 72.28, QED 0.53
Compound (SMILES): CC(C)(CCS)CCn1cnc2c(S)nc(N)nc21
InChIKey: JNBAIHIYEHDFMN-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P85973
Assay: Inhibition of calf spleen PNP (purine nucleoside phosphorylase) in 1 mM phosphate
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 297.45, ALogP 2.43, HBA 7, HBD 3, PSA 69.62, QED 0.59
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@@H]2C[C@H]3CC[C@@H](C2)N3C(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: LNQWNAMARSQTEL-OUOZDZGXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE radioligand binding to rat opioid receptor delta 1 site from rat brain membranes
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 525.65, ALogP 5.87, HBA 5, HBD 0, PSA 62.32, QED 0.39
Compound (SMILES): CC(C)(CCn1cnc2c(O)nc(N)nc21)CCP(=O)(O)O
InChIKey: UYGTVQNSPBEEPR-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P85973
Assay: Tested for its ability to inhibit calf spleen purine nucleoside phosphorylase (PNP)
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 329.3, ALogP 1.1, HBA 7, HBD 4, PSA 147.38, QED 0.58
Compound (SMILES): CC(C)(CCC(=O)O)CCn1cnc2c(O)nc(N)nc21
InChIKey: JQCMGWXHGBXXRX-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P85973
Assay: Inhibition of calf spleen PNP (purine nucleoside phosphorylase) in 1 mM phosphate
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 293.33, ALogP 1.4, HBA 7, HBD 3, PSA 127.15, QED 0.73
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@H]2C[C@H]3CC[C@@H](C2)N3CCc2ccc(F)cc2)cc1
InChIKey: FUKIDEYBKKSYRM-YHTXFFTCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE radioligand binding to rat opioid receptor delta 1 site from rat brain membranes
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 499.67, ALogP 6.68, HBA 3, HBD 0, PSA 26.79, QED 0.33
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: KQWVAUSXZDRQPZ-UMTXDNHDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Effective concentration as delta agonist potency using [35S]GTP-gamma-S binding assay.
Measurement: EC50 = 3.67 nM (pChEMBL 8.4399995803833)
Descriptors: MW 449.64, ALogP 4.85, HBA 4, HBD 0, PSA 36.02, QED 0.51
Compound (SMILES): O=c1c(-c2ccc(O)c(O)c2)coc2cc(O)ccc12
InChIKey: DDKGKOOLFLYZDL-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibitory activity against tautomerase macrophage migration inhibitory factor (MIF)
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): Cc1ccccc1CNC(=O)Nc1cccc(NC(=O)c2cc(Cl)cc(Cl)c2)c1
InChIKey: WHXHDNIXVIJSLI-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10111
Assay: In vitro inhibition of the rotamase activity of cyclophilin A (CyPA)
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 428.32, ALogP 5.88, HBA 2, HBD 3, PSA 70.23, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCCc1ccccc1
InChIKey: XBZSMLHPARBPGD-SFTDATJTSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [125I]-labeled phosphopeptide binding to a Src protein tyrosine kinase SH2 domain.
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 535.49, ALogP 0.91, HBA 6, HBD 6, PSA 191.36, QED 0.19
Compound (SMILES): CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC)C(=O)C(=O)NC1CC1
InChIKey: GMPCTWAWIRXJDC-PKQHSRECSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibitory concentration against HCV NS3 protease was determined
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 655.84, ALogP 2.35, HBA 8, HBD 5, PSA 188.35, QED 0.15
Compound (SMILES): CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC)C(=O)C(=O)NCc1ccccc1
InChIKey: LPBCOZYJBRHXCB-HNXJGGLFSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibitory concentration against HCV NS3 protease was determined
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 705.9, ALogP 3.39, HBA 8, HBD 5, PSA 188.35, QED 0.14
Compound (SMILES): CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC)C(=O)C(=O)N1CCOCC1
InChIKey: MJOSVPMNXBRLFF-YZXAOCOMSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibitory concentration against HCV NS3 protease was determined
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 685.87, ALogP 1.93, HBA 9, HBD 4, PSA 188.79, QED 0.18
Compound (SMILES): CCCN(CCC)C(=O)c1ccc(N(c2ccccc2)[C@@H]2C[C@H]3CC[C@@H](C2)N3CCc2ccccc2)cc1
InChIKey: ZYJSDERZORMBNJ-VZRBIBDDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE radioligand binding to rat opioid receptor delta 1 site from rat brain membranes
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 509.74, ALogP 7.33, HBA 3, HBD 0, PSA 26.79, QED 0.27
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCCC1=CC=CC2CCCCC12
InChIKey: ZFBLBYAZSRREDG-JBSJSSKOSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [125I]-labeled phosphopeptide binding to a Src protein tyrosine kinase SH2 domain.
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 591.6, ALogP 2.36, HBA 6, HBD 6, PSA 191.36, QED 0.18
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)Cc1cccc2ccccc12
InChIKey: XPTOYQKDPLGNPU-YGPDHOBYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [125I]-labeled phosphopeptide binding to a Src protein tyrosine kinase SH2 domain.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 656.63, ALogP 1.7, HBA 7, HBD 7, PSA 234.45, QED 0.1
Compound (SMILES): O=c1ccoc2ccccc12
InChIKey: OTAFHZMPRISVEM-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of His-tagged N-terminal FTO (unknown origin)
Measurement: IC50 = 89800 nM (pChEMBL 4.050000190734863)
Descriptors: MW 146.14, ALogP 1.79, HBA 2, HBD 0, PSA 30.21, QED 0.57
Compound (SMILES): CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC)C(=O)C(=O)N1CCCC1
InChIKey: HOLSFSYHRMARDA-YZXAOCOMSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibitory concentration against HCV NS3 protease was determined
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 669.87, ALogP 2.69, HBA 8, HBD 4, PSA 179.56, QED 0.18
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC1(C(=O)C(=O)NCC(=O)O)CC1
InChIKey: GAKNAVYVMACQFE-SZBRSHHCSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibitory concentration against HCV NS3 protease was determined
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 671.8, ALogP 1.03, HBA 9, HBD 6, PSA 225.65, QED 0.12
Compound (SMILES): CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC)C(=O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: DDPGEJCVECKYJW-YWSWAUPDSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibitory concentration against HCV NS3 protease was determined
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 731.85, ALogP 1.12, HBA 10, HBD 7, PSA 262.95, QED 0.09
Compound (SMILES): CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC)C(=O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: DIROIABUGPDKJH-HPWCXNRPSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibitory concentration against HCV NS3 protease was determined
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 715.89, ALogP 2.3, HBA 9, HBD 6, PSA 225.65, QED 0.11
Compound (SMILES): CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC)C(=O)C(=O)NC(C)(C)C(=O)O
InChIKey: MOKCQXJOFRVNNW-IYBBNNOUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibitory concentration against HCV NS3 protease was determined
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 701.87, ALogP 2.05, HBA 9, HBD 6, PSA 225.65, QED 0.12
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccncc3nc2-1
InChIKey: HZWULSFWGIGGAP-IBGZPJMESA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: In vitro fragmentation of DNA in the presence of excess calf thymus topoisomerase.
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 349.35, ALogP 1.47, HBA 7, HBD 1, PSA 94.31, QED 0.52
Compound (SMILES): CCNC(=O)C(=O)[C@H](CC)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC
InChIKey: RZYBXUUTYMJWEC-IYBBNNOUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibitory concentration against HCV NS3 protease was determined
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 643.83, ALogP 2.21, HBA 8, HBD 5, PSA 188.35, QED 0.15
Compound (SMILES): C=CCNC(=O)C(=O)[C@H](CC)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC
InChIKey: MYGYXOBHSCJJEK-FVCDFAAQSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibitory concentration against HCV NS3 protease was determined
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 655.84, ALogP 2.37, HBA 8, HBD 5, PSA 188.35, QED 0.11
Compound (SMILES): O=C(NCC(c1ccccc1)c1ccccc1)Nc1cccc(NC(=O)NCC(c2ccccc2)c2ccccc2)c1
InChIKey: LKSWJFIZFFECCA-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10111
Assay: In vitro inhibition of the rotamase activity of cyclophilin A (CyPA)
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 554.69, ALogP 7.59, HBA 2, HBD 4, PSA 82.26, QED 0.14
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc[n+]([O-])cc3nc2-1
InChIKey: TWOVMOZUPFPBOF-IBGZPJMESA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: In vitro fragmentation of DNA in the presence of excess calf thymus topoisomerase.
Measurement: IC50 = 1184 nM (pChEMBL 5.929999828338623)
Descriptors: MW 365.35, ALogP 0.71, HBA 7, HBD 1, PSA 108.36, QED 0.3
Compound (SMILES): CCc1c2c(nc3cnccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIKey: GNUNNZVRLSPMRJ-NRFANRHFSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: In vitro fragmentation of DNA in the presence of excess calf thymus topoisomerase.
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 377.4, ALogP 2.04, HBA 7, HBD 1, PSA 94.31, QED 0.54
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1c[n+]([O-])c(CN)cc1c2C
InChIKey: RZCQWMNDDPDWBQ-NRFANRHFSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Minimum concentration that produced 50% fragmentation of DNA was measured in the presence of excess calf thymus topoisomerase.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 408.41, ALogP 0.48, HBA 8, HBD 2, PSA 134.38, QED 0.28
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1c[n+]([O-])c(CNC(=O)OC(C)(C)C)cc1c2C
InChIKey: DLLCWBVHUWXLGR-SANMLTNESA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: In vitro fragmentation of DNA in the presence of excess calf thymus topoisomerase.
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 508.53, ALogP 2.05, HBA 9, HBD 2, PSA 146.69, QED 0.24
Compound (SMILES): O=P(O)(O)CCCCCn1cnc2c(O)ncnc21
InChIKey: HKVZDTLGAPBOBY-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human erythrocytic PNP (purine nucleoside phosphorylase) in 1 mM phosphate
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 286.23, ALogP 0.88, HBA 6, HBD 3, PSA 121.36, QED 0.53
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cccc(NC(=O)Nc2cc(Cl)cc(Cl)c2)c1
InChIKey: VUHXOKNJUOHCOQ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10111
Assay: In vitro inhibition of the rotamase activity of cyclophilin A (CyPA)
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 484.17, ALogP 7.59, HBA 2, HBD 4, PSA 82.26, QED 0.31
Compound (SMILES): CCc1c2c(nc3c[n+](C)ccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.[I-]
InChIKey: JSUOXGLHYMVMRQ-FTBISJDPSA-M
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Minimum concentration that produced 50% fragmentation of DNA was measured in the presence of excess calf thymus topoisomerase.
Measurement: IC50 = 1461 nM (pChEMBL 5.829999923706055)
Descriptors: MW 392.44, ALogP 1.47, HBA 6, HBD 1, PSA 85.3, QED 0.41
Compound (SMILES): CCc1c2c(nc3cnc(Br)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIKey: GCCWSDCUPUCRPC-NRFANRHFSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: In vitro fragmentation of DNA in the presence of excess calf thymus topoisomerase.
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 456.3, ALogP 2.8, HBA 7, HBD 1, PSA 94.31, QED 0.37
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cnc(C#CCN)cc1c2C
InChIKey: POYHVRFAKWNGSN-QHCPKHFHSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: In vitro fragmentation of DNA in the presence of excess calf thymus topoisomerase.
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 416.44, ALogP 1.09, HBA 8, HBD 2, PSA 120.33, QED 0.35
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@@H]2C[C@H]3CC[C@@H](C2)N3C#N)cc1
InChIKey: KZLPCMNZZDEWIQ-BKFWDETESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE radioligand binding to rat opioid receptor delta 1 site from rat brain membranes
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 402.54, ALogP 4.78, HBA 4, HBD 0, PSA 50.58, QED 0.65
Compound (SMILES): O=C(NCc1ccccc1)Nc1cccc(NC(=O)c2cc(Cl)cc(Cl)c2)c1
InChIKey: FFUQRRQSSKZPKX-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10111
Assay: In vitro inhibition of the rotamase activity of cyclophilin A (CyPA)
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 414.29, ALogP 5.57, HBA 2, HBD 3, PSA 70.23, QED 0.51
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2cc(Cl)cc(Cl)c2)c1)Nc1ccc(Br)cc1Br
InChIKey: QQUUZOHRSHGJKE-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10111
Assay: In vitro inhibition of the rotamase activity of cyclophilin A (CyPA)
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 558.06, ALogP 7.41, HBA 2, HBD 3, PSA 70.23, QED 0.31
Compound (SMILES): CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCCC2=O)[C@@H]1O
InChIKey: TVZCRIROJQEVOT-CABCVRRESA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 286.33, ALogP 1.75, HBA 4, HBD 1, PSA 73.56, QED 0.85
Compound (SMILES): O=C(Nc1cccc(NC(=O)Nc2ccc(Br)cc2Br)c1)Nc1ccc(Br)cc1Br
InChIKey: FFPKAHUXBUMCCH-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10111
Assay: In vitro inhibition of the rotamase activity of cyclophilin A (CyPA)
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 661.97, ALogP 8.02, HBA 2, HBD 4, PSA 82.26, QED 0.23
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(NC(=O)Nc3ccc(C)cc3C)c2)c(C)c1
InChIKey: DWBRZVRBQYYJFR-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10111
Assay: In vitro inhibition of the rotamase activity of cyclophilin A (CyPA)
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 402.5, ALogP 6.21, HBA 2, HBD 4, PSA 82.26, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC(C)(C)C(=O)C(=O)NCC(=O)O
InChIKey: NIFQVTLUIQZJGH-SZBRSHHCSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibitory concentration against HCV NS3 protease was determined
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 673.81, ALogP 1.27, HBA 9, HBD 6, PSA 225.65, QED 0.12
Compound (SMILES): S=C(Nc1cc(Cl)cc(Cl)c1)Nc1cccc(NC(=S)Nc2cc(Cl)cc(Cl)c2)c1
InChIKey: XNVHYZYQHHINRU-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10111
Assay: In vitro inhibition of the rotamase activity of cyclophilin A (CyPA)
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 516.31, ALogP 7.92, HBA 2, HBD 4, PSA 48.12, QED 0.26
Compound (SMILES): O=C(NCc1cccc(CNC(=O)Nc2cc(Cl)cc(Cl)c2)c1)Nc1cc(Cl)cc(Cl)c1
InChIKey: HISFTKGBCWZABZ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10111
Assay: In vitro inhibition of the rotamase activity of cyclophilin A (CyPA)
Measurement: IC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 512.22, ALogP 6.94, HBA 2, HBD 4, PSA 82.26, QED 0.29
Compound (SMILES): C=C(C)CN(CC)C(=O)c1ccc(N(c2ccccc2)[C@@H]2C[C@H]3CC[C@@H](C2)N3C)cc1
InChIKey: IBOBKBPWIZGXBP-OOSCYNTBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE radioligand binding to rat opioid receptor delta 1 site from rat brain membranes
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 417.6, ALogP 5.49, HBA 3, HBD 0, PSA 26.79, QED 0.56
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cccc(NC(=O)c2cc(Cl)cc(Cl)c2)c1
InChIKey: UILAYLCKINADCJ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10111
Assay: In vitro inhibition of the rotamase activity of cyclophilin A (CyPA)
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 469.15, ALogP 7.2, HBA 2, HBD 3, PSA 70.23, QED 0.38
Compound (SMILES): CCc1ccccc1NC(=O)Nc1cccc(NC(=O)c2cc(Cl)cc(Cl)c2)c1
InChIKey: CAEMDLPHEUIRPI-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10111
Assay: In vitro inhibition of the rotamase activity of cyclophilin A (CyPA)
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 428.32, ALogP 6.45, HBA 2, HBD 3, PSA 70.23, QED 0.44
Compound (SMILES): CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC)C(=O)C(=O)N[C@H](C)C(=O)O
InChIKey: CNRGVYWCIDQFHH-HEPLQEIASA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibitory concentration against HCV NS3 protease was determined
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 687.84, ALogP 1.66, HBA 9, HBD 6, PSA 225.65, QED 0.12
Compound (SMILES): CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC)C(=O)C(=O)N[C@@H](C)C(=O)O
InChIKey: CNRGVYWCIDQFHH-MMFKJDLKSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibitory concentration against HCV NS3 protease was determined
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 687.84, ALogP 1.66, HBA 9, HBD 6, PSA 225.65, QED 0.12
Compound (SMILES): CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC)C(=O)C(=O)N(C)CC(=O)O
InChIKey: KFWZSGLLGOZTAI-FTVGXNHISA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibitory concentration against HCV NS3 protease was determined
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 687.84, ALogP 1.61, HBA 9, HBD 5, PSA 216.86, QED 0.13
Compound (SMILES): CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC)C(=O)C(=O)NCCC(=O)O
InChIKey: KNUPSKTYHADVRA-FTVGXNHISA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibitory concentration against HCV NS3 protease was determined
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 687.84, ALogP 1.66, HBA 9, HBD 6, PSA 225.65, QED 0.11
Compound (SMILES): CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChIKey: VYMDGNCVAMGZFE-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibitory activity of the compound against canine COX-2
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 308.38, ALogP 3.79, HBA 2, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): Cc1ccc2c(-c3ccccc3)nc(=O)n(C(C)C)c2c1
InChIKey: JTIGKVIOEQASGT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 278.36, ALogP 3.95, HBA 3, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): CCc1c2c(nc3cnc(C(=N)N)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIKey: FGQPAQAHPYTFNS-QFIPXVFZSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Minimum concentration that produced 50% fragmentation of DNA was measured in the presence of excess calf thymus topoisomerase.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 419.44, ALogP 1.32, HBA 8, HBD 3, PSA 144.18, QED 0.26
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: MQTOSJVFKKJCRP-BICOPXKESA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 749, ALogP 1.9, HBA 14, HBD 5, PSA 180.08, QED 0.24
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2C(c2ccccc2Br)C1
InChIKey: YFZYRKUTAITPML-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Compound was evaluated for affinity towards dopamine D1-like receptor in homogenate of caudate putamen tissue from rat brain
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 366.69, ALogP 4.43, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): Nc1nc(N)c(CCCNc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(O)n1
InChIKey: CPVRCGLCOADOPV-ZDUSSCGKSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of GAR transformylase in hog liver
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 432.44, ALogP 0.44, HBA 9, HBD 7, PSA 213.78, QED 0.24
Compound (SMILES): CCc1c2c(nc3cnc(C(=N)NO)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIKey: RQAACCZFQYKFMY-QFIPXVFZSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Minimum concentration that produced 50% fragmentation of DNA was measured in the presence of excess calf thymus topoisomerase.
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 435.44, ALogP 1.34, HBA 9, HBD 4, PSA 150.42, QED 0.16
Compound (SMILES): O=C(Nc1ccc(I)cc1)Nc1cc(NC(=O)Nc2ccc(I)cc2)c(Br)cc1Br
InChIKey: VISGJSRHPGUBCG-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10111
Assay: In vitro inhibition of the rotamase activity of cyclophilin A (CyPA)
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 755.97, ALogP 7.71, HBA 2, HBD 4, PSA 82.26, QED 0.21
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)NC1CCCC(NC(=O)Nc2cc(Cl)cc(Cl)c2)C1
InChIKey: IWWOHXNKGMBZCB-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10111
Assay: In vitro inhibition of the rotamase activity of cyclophilin A (CyPA)
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 490.22, ALogP 6.55, HBA 2, HBD 4, PSA 82.26, QED 0.39
Compound (SMILES): NC(=O)c1ccccc1NC(=O)Nc1cc(NC(=O)Nc2ccccc2C(N)=O)c(Br)cc1Br
InChIKey: ZXCXBKHCTZDQCN-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10111
Assay: In vitro inhibition of the rotamase activity of cyclophilin A (CyPA)
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 590.23, ALogP 4.7, HBA 4, HBD 6, PSA 168.44, QED 0.25
Compound (SMILES): CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O
InChIKey: BWWVAEOLVKTZFQ-ISVUSNJMSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.43, ALogP 1.41, HBA 4, HBD 1, PSA 73.21, QED 0.48
Compound (SMILES): O=C(Nc1ccc(Br)cc1Br)NC1CCCC(NC(=O)Nc2ccc(Br)cc2Br)C1
InChIKey: NILHRTZYFLKDEH-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10111
Assay: In vitro inhibition of the rotamase activity of cyclophilin A (CyPA)
Measurement: IC50 = 5090 nM (pChEMBL 5.289999961853027)
Descriptors: MW 668.02, ALogP 6.99, HBA 2, HBD 4, PSA 82.26, QED 0.28
Compound (SMILES): CS(=O)(=O)c1ccc(Cl)cc1C(=O)Nc1cccc(NC(=O)c2cc(Cl)ccc2S(C)(=O)=O)c1
InChIKey: KJVQAIUXGWJERR-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10111
Assay: In vitro inhibition of the rotamase activity of cyclophilin A (CyPA)
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 541.43, ALogP 4.31, HBA 6, HBD 2, PSA 126.48, QED 0.48
Compound (SMILES): COc1cccc(NC(=O)NC2CCCC(NC(=O)Nc3cccc(OC)c3)C2)c1
InChIKey: FNTAEIPCZBYVBU-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10111
Assay: In vitro inhibition of the rotamase activity of cyclophilin A (CyPA)
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 412.49, ALogP 3.96, HBA 4, HBD 4, PSA 100.72, QED 0.58
Compound (SMILES): COc1ccc2c(c1)C=CC21CCN(S(=O)(=O)C[C@]23CCC(CC2=O)C3(C)C)CC1
InChIKey: KEUAPJHQRRDFET-VCUSLETLSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.58, ALogP 3.78, HBA 4, HBD 0, PSA 63.68, QED 0.73
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2C(c2ccccc2)C1
InChIKey: GOTMKOSCLKVOGG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin) expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 287.79, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: YEHCICAEULNIGD-MZMPZRCHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine receptor D2 by displacement of [3H]U-86170.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 314.5, ALogP 4.27, HBA 2, HBD 1, PSA 19.03, QED 0.91
Compound (SMILES): O=C(Nc1cccc2ccccc12)NC1CCCC(NC(=O)Nc2cccc3ccccc23)C1
InChIKey: OURISPMWLZRKMI-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10111
Assay: In vitro inhibition of the rotamase activity of cyclophilin A (CyPA)
Measurement: IC50 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 452.56, ALogP 6.25, HBA 2, HBD 4, PSA 82.26, QED 0.3
Compound (SMILES): O=C(NCc1cccc2ccccc12)Nc1cccc(NC(=O)NCc2cccc3ccccc23)c1
InChIKey: GOPCYFIURGKXJJ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10111
Assay: In vitro inhibition of the rotamase activity of cyclophilin A (CyPA)
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 474.56, ALogP 6.64, HBA 2, HBD 4, PSA 82.26, QED 0.22
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: ULGZDMOVFRHVEP-RWJQBGPGSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: In vitro effective concentration towards human motilin receptor
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 733.94, ALogP 1.79, HBA 14, HBD 5, PSA 193.91, QED 0.24
Compound (SMILES): CC1(C)C(=O)[C@]2(CS(=O)(=O)N3CCC4(C=Cc5ccccc54)CC3)CCC1C2(C)C
InChIKey: FSELYIOJGDOMIG-GBAXHLBXSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 427.61, ALogP 4.41, HBA 3, HBD 0, PSA 54.45, QED 0.72
Compound (SMILES): CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC)C(=O)C(=O)NCC(=O)O
InChIKey: MTSMEDVBUOTBEJ-DHXJALRNSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibitory concentration against HCV NS3 protease was determined
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 673.81, ALogP 1.27, HBA 9, HBD 6, PSA 225.65, QED 0.12
Compound (SMILES): c1cnoc1
InChIKey: CTAPFRYPJLPFDF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 69.06, ALogP 0.67, HBA 2, HBD 0, PSA 26.03, QED 0.45
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2cc(Cl)cc(Cl)c2)c1)c1cc(Cl)cc(Cl)c1
InChIKey: SRKAPXPVWTYOAW-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10111
Assay: In vitro inhibition of the rotamase activity of cyclophilin A (CyPA)
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 454.14, ALogP 6.8, HBA 2, HBD 2, PSA 58.2, QED 0.46