lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)OC(C)(C)C
InChIKey: GFLFMVSYYFLPFQ-IBGZPJMESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: Ki = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 604.61, ALogP 2.51, HBA 10, HBD 5, PSA 207.02, QED 0.11
Compound (SMILES): O=C(Nc1cccc(-c2c[nH]c3ncc(-c4ccc[nH]4)cc23)c1)Nc1ccccc1Oc1ccccc1
InChIKey: KRCWIMOFFZNJDN-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged human IGF1R expressed in Sf9-baculovirus system
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 485.55, ALogP 7.66, HBA 3, HBD 4, PSA 94.83, QED 0.19
Compound (SMILES): CN(C)C(=O)c1cccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5ccccc5Nc5ccccc5)c4)c3c2)c1
InChIKey: QFXXYRAOPMHEAF-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged human IGF1R expressed in Sf9-baculovirus system
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 566.67, ALogP 7.99, HBA 4, HBD 4, PSA 102.15, QED 0.16
Compound (SMILES): Cc1ccc(C(=O)c2ccc(O[C@H](CCN(C)CC(=O)O)c3ccccc3)cc2)cc1
InChIKey: HNBKNDFZJLEZLZ-XMMPIXPASA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Binding affinity to GlyT1
Measurement: Ki = 2.32 nM (pChEMBL 8.630000114440918)
Descriptors: MW 417.51, ALogP 4.75, HBA 4, HBD 1, PSA 66.84, QED 0.48
Compound (SMILES): Cn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)C[C@H]2[C@@H]3CN(CC4CCCC4)C[C@@H]32)c1
InChIKey: DBQBAHSSKFGSRU-ZBYYUNFXSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Binding affinity to GlyT1
Measurement: Ki = 3.82 nM (pChEMBL 8.420000076293945)
Descriptors: MW 476.54, ALogP 4.33, HBA 5, HBD 0, PSA 50.6, QED 0.57
Compound (SMILES): CCN1C[C@@H]2[C@H](C1)[C@H]2CN(Cc1cccc(Cl)c1)C(=O)c1cn(C)cn1
InChIKey: IVZJROIOJSZARI-PIIMJCKOSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Binding affinity to GlyT1
Measurement: Ki = 4.58 nM (pChEMBL 8.34000015258789)
Descriptors: MW 372.9, ALogP 2.91, HBA 4, HBD 0, PSA 41.37, QED 0.78
Compound (SMILES): COC(=O)NC(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c2ccccc12)C(=O)NCc1ccc(S(C)(=O)=O)cc1
InChIKey: DKGGEQVMPYXUSO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 647.66, ALogP 3.27, HBA 8, HBD 4, PSA 196.48, QED 0.19
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)NN=C2N)c(C)c1CCO
InChIKey: ZFMPKYDJIMBLPX-UITAMQMPSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 248.29, ALogP -0.05, HBA 4, HBD 4, PSA 103.5, QED 0.56
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1)C(c1ccccc1)c1ccccc1
InChIKey: DGOYDQFAEGWOEH-NDEPHWFRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 496.61, ALogP 4.73, HBA 5, HBD 4, PSA 90.82, QED 0.21
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1)C(O)c1ccccc1
InChIKey: JRGYLOCJPAITNI-OWJIYDKWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay
Measurement: EC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 436.51, ALogP 2.64, HBA 6, HBD 5, PSA 111.05, QED 0.3
Compound (SMILES): CCCCCn1c(C)c(C(=O)c2cccc3ccc(C)cc23)c2ccccc21
InChIKey: HSGMJSSWGKDWNA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain by filtration assay
Measurement: Ki = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 369.51, ALogP 6.83, HBA 2, HBD 0, PSA 22, QED 0.27
Compound (SMILES): CCCn1cc(C(=O)c2cccc3ccc(C)cc23)c2ccccc21
InChIKey: ZKOYGSLENBLSRY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain by filtration assay
Measurement: Ki = 214.29 nM (pChEMBL 6.670000076293945)
Descriptors: MW 327.43, ALogP 5.74, HBA 2, HBD 0, PSA 22, QED 0.44
Compound (SMILES): CC(=O)NC(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c2ccccc12)C(=O)NCCCN1CCCC1=O
InChIKey: HATDEVLFBUGFHI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 588.62, ALogP 2.46, HBA 6, HBD 4, PSA 173.42, QED 0.2
Compound (SMILES): COc1ccccc1[C@@H](C)NC(=O)c1ccc(CC2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: GQWJWDKAHSMNGK-OAQYLSRUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCH1 receptor
Measurement: Ki = 2056 nM (pChEMBL 5.690000057220459)
Descriptors: MW 486.61, ALogP 5.37, HBA 5, HBD 1, PSA 60.03, QED 0.46
Compound (SMILES): Nc1ccc2cccc(NS(=O)(=O)c3cc(Br)c(Br)s3)c2n1
InChIKey: ZOIFZMDQJIYQBW-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 463.18, ALogP 4.2, HBA 5, HBD 2, PSA 85.08, QED 0.61
Compound (SMILES): Nc1ccc2cccc(NS(=O)(=O)c3ccc4ccccc4c3)c2n1
InChIKey: ZKIHLNZEKLNXLL-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.42, ALogP 3.77, HBA 4, HBD 2, PSA 85.08, QED 0.59
Compound (SMILES): C[C@@H](NC(=O)c1ccc(CC2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)c1ccc(I)cc1
InChIKey: BIGKPXKLKJZLME-HXUWFJFHSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCH1 receptor
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 582.48, ALogP 5.97, HBA 4, HBD 1, PSA 50.8, QED 0.35
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(CC2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)c1ccc(I)cc1
InChIKey: GWRAMEHAFVFMCA-HHHXNRCGSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCH1 receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 596.51, ALogP 6.36, HBA 4, HBD 1, PSA 50.8, QED 0.31
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccc4c(c3)CCCN4)ccc2c1
InChIKey: FQEFISDQFWZXGH-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 344.42, ALogP 3.73, HBA 3, HBD 4, PSA 91, QED 0.43
Compound (SMILES): O=C(CC1C=Nc2ccccc21)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: RAOYUDCALMAIKA-AKRCKQFNSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 459.55, ALogP 3.79, HBA 6, HBD 4, PSA 103.18, QED 0.33
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(CC2CCN(Cc3ccc4cccnc4c3)CC2)cc1)c1ccc(I)cc1
InChIKey: HQUMOKNPGGGINC-SSEXGKCCSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCH1 receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 603.55, ALogP 7.18, HBA 3, HBD 1, PSA 45.23, QED 0.22
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(CC2CCN(Cc3ccc4ccccc4n3)CC2)cc1)c1ccc(I)cc1
InChIKey: RYAGZMJOVLAQIC-SSEXGKCCSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCH1 receptor
Measurement: Ki = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 603.55, ALogP 7.18, HBA 3, HBD 1, PSA 45.23, QED 0.22
Compound (SMILES): N=C(N)c1cc2c(Nc3ncccn3)cccc2s1
InChIKey: YYDRYCVJBHTEEY-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 269.33, ALogP 2.72, HBA 5, HBD 3, PSA 87.68, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)Oc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIKey: XKGBUNYEHBIEOX-KRWDZBQOSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 491.45, ALogP 2.94, HBA 9, HBD 5, PSA 166.53, QED 0.2
Compound (SMILES): CCCCCn1cc(C(=O)c2ccc(CC)c3ccccc23)c2ccccc21
InChIKey: LACIUQLUNACUKC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain by filtration assay
Measurement: Ki = 0.4603 nM (pChEMBL 9.34000015258789)
Descriptors: MW 369.51, ALogP 6.78, HBA 2, HBD 0, PSA 22, QED 0.26
Compound (SMILES): C=CCN1CCc2cc(NC(=O)c3ccc4cc(C(=N)N)ccc4c3)ccc2C1
InChIKey: DPBDOHDRLDNYOJ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 384.48, ALogP 3.92, HBA 3, HBD 3, PSA 82.21, QED 0.35
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIKey: QVLOHGHWEYOPHV-MGNBDDOMSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 503.46, ALogP 2.46, HBA 11, HBD 6, PSA 195.99, QED 0.22
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CCN2C(=O)[C@H](NCC(=O)O)CSc3ccccc32)cc1.O=C(O)C(F)(F)F
InChIKey: NKTJKVISRFDCFS-PKLMIRHRSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 455.54, ALogP 1.16, HBA 6, HBD 5, PSA 148.61, QED 0.28
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)CCN1C(=O)[C@H](NS(=O)(=O)Cc2ccccc2)CSc2ccccc21.O=C(O)C(F)(F)F
InChIKey: SBVQZCSYSAWFCG-ZMBIFBSDSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 539.68, ALogP 2.61, HBA 7, HBD 3, PSA 134.49, QED 0.38
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CSc3ccc(N)cc32)cc1.O=C(O)C(F)(F)F
InChIKey: OQTGEZALQHRODC-ZMBIFBSDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by spectrometry
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 552.68, ALogP 1.8, HBA 7, HBD 5, PSA 171.47, QED 0.15
Compound (SMILES): CC(C)CC(O)CCCN(CCCCCCC(=O)O)S(C)(=O)=O
InChIKey: ZVOQGQCKCWWWMA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Inhibition of rat EP2 receptor expressed in HEK293 cells
Measurement: IC50 = 2503 nM (pChEMBL 5.599999904632568)
Descriptors: MW 351.51, ALogP 2.47, HBA 4, HBD 2, PSA 94.91, QED 0.47
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CSc3cc(CN)ccc32)cc1.O=C(O)C(F)(F)F
InChIKey: OTZAVTUNTVGHRT-VZYDHVRKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by spectrometry
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 566.71, ALogP 1.67, HBA 7, HBD 5, PSA 171.47, QED 0.18
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CSc3ccc(CCN)cc32)cc1.O=C(O)C(F)(F)F
InChIKey: CQOJZJMHFIYOKH-GNAFDRTKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by spectrometry
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 580.74, ALogP 1.72, HBA 7, HBD 5, PSA 171.47, QED 0.17
Compound (SMILES): CCCn1cc(C(=O)c2ccc(OCC)c3ccccc23)c2ccccc21
InChIKey: NCEVWPRTUYLBGV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain by filtration assay
Measurement: Ki = 220.29 nM (pChEMBL 6.659999847412109)
Descriptors: MW 357.45, ALogP 5.83, HBA 3, HBD 0, PSA 31.23, QED 0.41
Compound (SMILES): CCCn1c(C)c(C(=O)c2ccc(OCC)c3ccccc23)c2ccccc21
InChIKey: UOQYTDWXUDZRMX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain by filtration assay
Measurement: Ki = 767.36 nM (pChEMBL 6.119999885559082)
Descriptors: MW 371.48, ALogP 6.14, HBA 3, HBD 0, PSA 31.23, QED 0.38
Compound (SMILES): CCCCCn1cc(C(=O)c2c(OC)ccc3ccccc23)c2ccccc21
InChIKey: BWBLGFVKOJDYSU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain by filtration assay
Measurement: Ki = 381.07 nM (pChEMBL 6.420000076293945)
Descriptors: MW 371.48, ALogP 6.22, HBA 3, HBD 0, PSA 31.23, QED 0.28
Compound (SMILES): CCCCc1ccc(CN(CCc2ccc(CC(=O)O)cc2)S(C)(=O)=O)cc1
InChIKey: VMVSNMAPWLXDTK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Inhibition of rat EP2 receptor expressed in HEK293 cells
Measurement: IC50 = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 403.54, ALogP 3.66, HBA 3, HBD 1, PSA 74.68, QED 0.62
Compound (SMILES): CN(C)Cc1ccc(/C=C/c2cc(Br)c3cc(C(=N)N)ccc3c2)o1
InChIKey: XGIZYWKPNSZXRY-ZZXKWVIFSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 398.3, ALogP 4.71, HBA 3, HBD 2, PSA 66.25, QED 0.48
Compound (SMILES): N=C(N)c1ccc2cc(C#Cc3ccc(CN)cc3)ccc2c1
InChIKey: FBUPWCYVMGAUJC-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 299.38, ALogP 2.98, HBA 2, HBD 3, PSA 75.89, QED 0.39
Compound (SMILES): COc1c2occc2c(OC)c2c(OCCCCOc3ccccc3)cc(=O)oc12
InChIKey: YJSFGKLFCJHZPF-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 potassium channel expressed in mouse L929 cells by whole cell patch clamp
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 410.42, ALogP 4.79, HBA 7, HBD 0, PSA 80.27, QED 0.29
Compound (SMILES): c1ccc(OCCCCOC2c3ccccc3Oc3ccccc32)cc1
InChIKey: NEQUXLNOBLBJMF-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 potassium channel expressed in mouse L929 cells by whole cell patch clamp
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 346.43, ALogP 5.76, HBA 3, HBD 0, PSA 27.69, QED 0.51
Compound (SMILES): COc1cccc2c(=O)c3ccccc3n(CCCCOc3ccccc3)c12
InChIKey: BDAAWGVSAXUJHP-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 potassium channel expressed in mouse L929 cells by whole cell patch clamp
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 373.45, ALogP 5.02, HBA 4, HBD 0, PSA 40.46, QED 0.34
Compound (SMILES): C[N+]1(CCCNC(=O)c2cnc3c4c(cccc24)-c2ccccc2C3=O)CCCCC1.[I-]
InChIKey: VLDPPUDRNUFTFI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 6240 nM (pChEMBL 5.210000038146973)
Descriptors: MW 414.53, ALogP 4.2, HBA 3, HBD 1, PSA 59.06, QED 0.39
Compound (SMILES): O=c1ccc2cc3ccoc3c(OCCCCOc3ccccc3)c2o1
InChIKey: FIJVWSMVTCDFJN-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 potassium channel expressed in mouse L929 cells by whole cell patch clamp
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 350.37, ALogP 4.78, HBA 5, HBD 0, PSA 61.81, QED 0.35
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(OC)c(OC)c2)cc1
InChIKey: DNWKVLCZFUKHCS-WOJGMQOQSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in dopachrome formation using L-DOPA as substrate preincubated for 20 mins followed by substrate addition by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 314.34, ALogP 2.48, HBA 5, HBD 1, PSA 69.15, QED 0.66
Compound (SMILES): C[N+](C)(C)CCNC(=O)c1cnc2c3c(cccc13)-c1ccccc1C2=O.[I-]
InChIKey: SOFPGERYYQNVFD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 360.44, ALogP 2.88, HBA 3, HBD 1, PSA 59.06, QED 0.57
Compound (SMILES): N=C(N)c1ccc2cc(/C=C/c3ccc(C(O)CO)cc3)ccc2c1
InChIKey: HVELETPLHUECES-OWOJBTEDSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 332.4, ALogP 3.32, HBA 3, HBD 4, PSA 90.33, QED 0.33
Compound (SMILES): Nc1ccc2cc(NC(=O)c3ccccc3)ccc2n1
InChIKey: NCMAVQTWCHICSS-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 263.3, ALogP 3.07, HBA 3, HBD 2, PSA 68.01, QED 0.75
Compound (SMILES): Nc1ccc2nc(N)ccc2c1
InChIKey: WECFWBJFIOOXPR-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 159.19, ALogP 1.4, HBA 3, HBD 2, PSA 64.93, QED 0.57
Compound (SMILES): O=C(NCCO)c1cnc2c3c(cccc13)-c1ccccc1C2=O
InChIKey: ITWZICWKEKUPLH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 68730 nM (pChEMBL 4.159999847412109)
Descriptors: MW 318.33, ALogP 2.17, HBA 4, HBD 2, PSA 79.29, QED 0.61
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccc4c(c3)OCO4)ccc2c1
InChIKey: SUBZXLQGZLOALR-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 333.35, ALogP 3.1, HBA 4, HBD 3, PSA 97.43, QED 0.51
Compound (SMILES): N=C(N)c1ccc2cc(/C=C/c3cccc(CCO)c3)ccc2c1
InChIKey: RRGBOWXXLBROIW-SNAWJCMRSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 316.4, ALogP 3.83, HBA 2, HBD 3, PSA 70.1, QED 0.38
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(OC)c(OC)c2)cc1OC
InChIKey: NMAFOTFIMHUMSK-YBFXNURJSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in dopachrome formation using L-DOPA as substrate preincubated for 20 mins followed by substrate addition by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 344.37, ALogP 2.48, HBA 6, HBD 1, PSA 78.38, QED 0.62
Compound (SMILES): COCCOCOc1cc(C)c(-c2ccc(/C=C/C(=O)O)cc2Cl)cc1C12CC3CC(CC(C3)C1)C2
InChIKey: FVDNFTXROHQVTA-GQCTYLIASA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P28700
Assay: Transactivation of Gal4-LBD fused mouse RXRalpha (218 to 467) transfected in african green monkey CV1 cells assessed as luciferase activity at after 6 hrs by Dual-light chemiluminescent assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 511.06, ALogP 6.88, HBA 4, HBD 1, PSA 64.99, QED 0.21
Compound (SMILES): Clc1cccc(-c2nc(Nc3ccncc3)c3ccccc3n2)c1
InChIKey: JMPWLOIXVCFSLH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 kinase expressed in Sf9 cells
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 332.79, ALogP 5.09, HBA 4, HBD 1, PSA 50.7, QED 0.57
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccncn3)c3ccccc3n2)n1
InChIKey: NTFZYTHOGNVBQR-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 kinase expressed in Sf9 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 314.35, ALogP 3.53, HBA 6, HBD 1, PSA 76.48, QED 0.62
Compound (SMILES): N=C(N)NC(=O)c1nc(-c2ccoc2)c(NCCCc2ccccc2)nc1N
InChIKey: NJRUWTPSRHAWQB-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 379.42, ALogP 1.99, HBA 7, HBD 5, PSA 155.94, QED 0.24
Compound (SMILES): CCC(NC(=O)c1ccc(CC2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)c1ccccc1
InChIKey: QCPXRXKBSRYKGN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCH1 receptor
Measurement: Ki = 1831 nM (pChEMBL 5.739999771118164)
Descriptors: MW 470.61, ALogP 5.75, HBA 4, HBD 1, PSA 50.8, QED 0.46
Compound (SMILES): Cc1cccc(-c2nc(C)cc(Nc3ccncc3)n2)n1
InChIKey: QQWPUZDBNNDUNZ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 kinase expressed in Sf9 cells
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 277.33, ALogP 3.29, HBA 5, HBD 1, PSA 63.59, QED 0.8
Compound (SMILES): O=c1sn(CCc2ccccc2)c(=O)n1Cc1ccccc1
InChIKey: WXOXHAZJXDYBOQ-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) using Abz-LPATG-Dnp substrate incubated for 20 mins by FRET-based assay
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 312.39, ALogP 2.36, HBA 5, HBD 0, PSA 44, QED 0.73
Compound (SMILES): Cc1cc(-c2csnc2C)c2cccc(OCc3c(Cl)cncc3Cl)c2n1
InChIKey: QKTNJBCILJOSFJ-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 416.33, ALogP 6.26, HBA 5, HBD 0, PSA 47.9, QED 0.39
Compound (SMILES): CCN(CC)C(=S)Nc1scc(C(C)C)c1C(=O)O
InChIKey: OKHVYSDBRLHMGN-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in multidrug resistant human 2008 cells assessed as calcein AM accumulation by fluorescence assay in presence of p-gp and BCRP inhibitor XR9577
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 300.45, ALogP 3.61, HBA 3, HBD 2, PSA 52.57, QED 0.81
Compound (SMILES): CN1C[C@H]2CCN(c3ccc(Oc4ccccc4)cc3)[C@H]2C1
InChIKey: VKJOBCVTFRQGBA-BEFAXECRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 294.4, ALogP 3.62, HBA 3, HBD 0, PSA 15.71, QED 0.86
Compound (SMILES): CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(-c3ccccc3)n2)cc1
InChIKey: FNBGPMNXEGPANM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by coupled assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 430.54, ALogP 5.42, HBA 6, HBD 3, PSA 95.59, QED 0.34
Compound (SMILES): Cc1c(C(=O)c2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2n1Cc1cccc(O[C@@H](C(=O)O)C(C)C)c1
InChIKey: GDSCCLCHSVBGDJ-HHHXNRCGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma LBD assessed as activation of CBP1-453 by HTRF assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 559.97, ALogP 7.27, HBA 5, HBD 1, PSA 77.76, QED 0.22
Compound (SMILES): C[C@H](C1CC1)n1cc(Cl)nc(Nc2c(Cl)cc(C(F)(F)F)cc2Cl)c1=O
InChIKey: SQKXWTQRMQRCRW-SSDOTTSWSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]ovine-CRF from CRF1 receptor in rat frontal cortex by rapid filtration technique
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 426.65, ALogP 5.94, HBA 4, HBD 1, PSA 46.92, QED 0.66
Compound (SMILES): COC[C@@H](C1CC1)n1cc(Cl)nc(Nc2c(Cl)cc(C(F)(F)F)cc2Cl)c1=O
InChIKey: DYIVSGDVNIYLSL-LBPRGKRZSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]ovine-CRF from CRF1 receptor in rat frontal cortex by rapid filtration technique
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 456.68, ALogP 5.56, HBA 5, HBD 1, PSA 56.15, QED 0.62
Compound (SMILES): CCN(CC)C(=S)Nc1sc(C)c(C)c1C(=O)O
InChIKey: VMSMNSGVPXMUGY-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in multidrug resistant human 2008 cells assessed as calcein AM accumulation by fluorescence assay in presence of p-gp and BCRP inhibitor XR9577
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 286.42, ALogP 3.1, HBA 3, HBD 2, PSA 52.57, QED 0.83
Compound (SMILES): COc1cc(Cl)c(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)c(Cl)c1
InChIKey: IHMNDIHWYVSTIY-MRVPVSSYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]ovine-CRF from CRF1 receptor in rat frontal cortex by rapid filtration technique
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 388.68, ALogP 4.93, HBA 5, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): CNc1ncnc2c1ncn2CCc1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1C
InChIKey: XXAJJFYRIBDYPH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human Abl kinase by TR-FRET assay
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 454.46, ALogP 4.69, HBA 6, HBD 2, PSA 84.73, QED 0.44
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(C#Cc2ccccc2)nc1
InChIKey: UVQBVTGQRSXVAW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Agonist activity at human mGluR5 transiently transfected in BHK cells assessed as potentiation of L-glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 304.39, ALogP 3.54, HBA 2, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): Cc1cc(Nc2nc(N(C)c3ccccc3)nc3ccccc23)n[nH]1
InChIKey: HVHBXBDAWFYVOJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by coupled assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 330.4, ALogP 4.17, HBA 5, HBD 2, PSA 69.73, QED 0.59
Compound (SMILES): COc1cc2c(C#N)c(N3CCN(c4ccccc4OC)CC3)nc(N)c2c(N)n1
InChIKey: QYYJWWZJGZQJQV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 405.46, ALogP 2.01, HBA 9, HBD 2, PSA 126.55, QED 0.67
Compound (SMILES): Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3CNC(=O)C(C)C)c2n1
InChIKey: GCLIIFCMFQJTIG-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 463.97, ALogP 4.84, HBA 6, HBD 1, PSA 81.93, QED 0.42
Compound (SMILES): Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3CNC(=O)N(C)C)c2n1
InChIKey: RTIWXSHBHXGFRN-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 464.96, ALogP 4.34, HBA 6, HBD 1, PSA 85.17, QED 0.46
Compound (SMILES): C[C@@H](C1CC1)n1cc(Cl)nc(Nc2c(Cl)cc(C(F)(F)F)cc2Cl)c1=O
InChIKey: SQKXWTQRMQRCRW-ZETCQYMHSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]ovine-CRF from CRF1 receptor in rat frontal cortex by rapid filtration technique
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 426.65, ALogP 5.94, HBA 4, HBD 1, PSA 46.92, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1/C=C/n1cnc2c(Nc3cccnc3)ncnc21
InChIKey: HNWUORWVZPWXBD-PKNBQFBNSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase by TR-FRET assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 515.5, ALogP 6.17, HBA 7, HBD 2, PSA 97.62, QED 0.28
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1/C=C/n1cnc2c(Nc3ccncc3)ncnc21
InChIKey: ARDFJNKJVAVUOF-FMIVXFBMSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase by TR-FRET assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 515.5, ALogP 6.17, HBA 7, HBD 2, PSA 97.62, QED 0.28
Compound (SMILES): CC1CCN(C(=O)c2ccc(C#Cc3ccccc3)cc2)CC1
InChIKey: ZOOFBTWTCRPFRH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Agonist activity at human mGluR5 transiently transfected in BHK cells assessed as potentiation of L-glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 303.41, ALogP 3.96, HBA 1, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): O=C(c1ccc(C#Cc2ccccc2)nc1)N1CCOCC1
InChIKey: VIKSLSILXQPMEI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Agonist activity at human mGluR5 transiently transfected in BHK cells assessed as potentiation of L-glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 990 nM (pChEMBL 6)
Descriptors: MW 292.34, ALogP 1.95, HBA 3, HBD 0, PSA 42.43, QED 0.75
Compound (SMILES): COC(=O)c1ccc2c(c1)nc(Nc1ccc(OC)cc1)n2Cc1ccccc1C(F)(F)F
InChIKey: JTNFHYXZVKJCAI-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human kinesin spindle protein by endpoint assay
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 455.44, ALogP 5.64, HBA 6, HBD 1, PSA 65.38, QED 0.38
Compound (SMILES): Cc1cc(Cl)cc(Cl)c1Nc1nc(Cl)cn([C@H](C)C2CC2)c1=O
InChIKey: LWCKFYPITZLRTA-SECBINFHSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]ovine-CRF from CRF1 receptor in rat frontal cortex by rapid filtration technique
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 372.68, ALogP 5.23, HBA 4, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1/C=C/n1cnc2c(NC3CC3)ncnc21
InChIKey: CBDXOWDLLARHRY-MDZDMXLPSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase by TR-FRET assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 478.48, ALogP 5.61, HBA 6, HBD 2, PSA 84.73, QED 0.38
Compound (SMILES): C(#Cc1ccc(C(N2CCOCC2)N2CCOCC2)cc1)c1ccccc1
InChIKey: BBTWNKXINIEMRQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Agonist activity at human mGluR5 transiently transfected in BHK cells assessed as potentiation of L-glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 362.47, ALogP 2.75, HBA 4, HBD 0, PSA 24.94, QED 0.78
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(Cl)cc3Cl)nc3ccccc23)n[nH]1
InChIKey: HWUIJIOSFJIUGC-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by coupled assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 402.31, ALogP 5.86, HBA 5, HBD 2, PSA 66.49, QED 0.42
Compound (SMILES): COc1ccccc1Sc1nc(Nc2cc(C)[nH]n2)c2ccccc2n1
InChIKey: CWQTZVUENDFTLF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by coupled assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 363.45, ALogP 4.56, HBA 6, HBD 2, PSA 75.72, QED 0.51
Compound (SMILES): COc1cc(NC(=O)c2ccccn2)ccc1F
InChIKey: PPWLYNRCVNCXAA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Activity at rat mGluR4 receptor expressed in HEK293 cells assessed as effect on thallium flux
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 246.24, ALogP 2.48, HBA 3, HBD 1, PSA 51.22, QED 0.9
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccccn1
InChIKey: QJUCVRVRFWBVTF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Rat PAM Potency. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  1830 nM (pChEMBL 5.73799991607666)
Descriptors: MW 266.22, ALogP 3.35, HBA 2, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2F)cc1/C=C/n1cnc2c(NC3CC3)ncnc21
InChIKey: DFUFJHCAPIDDRE-CMDGGOBGSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase by TR-FRET assay
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 496.47, ALogP 5.75, HBA 6, HBD 2, PSA 84.73, QED 0.33
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1/C=C/n1cnc2c(NC3CC3)ncnc21
InChIKey: SBTALLCOLPWWFJ-CMDGGOBGSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase by TR-FRET assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 512.92, ALogP 6.26, HBA 6, HBD 2, PSA 84.73, QED 0.32
Compound (SMILES): Oc1ccc(-c2csc(Nc3ccccc3O)n2)cc1
InChIKey: HXSHJTRADFDFMA-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P00636
Assay: Inhibition of pig FBPase expressed in Escherichia coli EK1601 by spectrophotometry
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 284.34, ALogP 3.96, HBA 5, HBD 3, PSA 65.38, QED 0.64
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NS(C)(=O)=O)cc3)nc3ccccc23)n[nH]1
InChIKey: XUAORJVHYWCADO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by coupled assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 426.53, ALogP 3.93, HBA 7, HBD 3, PSA 112.66, QED 0.4
Compound (SMILES): N#Cc1ccc(NC(=O)c2ccccn2)cc1C(F)(F)F
InChIKey: YNSZFIUHHIUANF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Potency at human mGluR4. Modulation of intracellular Ca2+ using Fluo-4, AM, in CHO expressing recombinant receptor (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  1770 nM (pChEMBL 5.751999855041504)
Descriptors: MW 291.23, ALogP 3.22, HBA 3, HBD 1, PSA 65.78, QED 0.92
Compound (SMILES): O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1ccccn1
InChIKey: OBQCRMSWBKGCBP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Activity at human mGluR4 receptor expressed in CHO cells assessed as effect on calcium mobilization
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 284.21, ALogP 3.49, HBA 2, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): CCC(CC)n1cc(Cl)nc(Nc2c(C)cc(C)cc2C)c1=O
InChIKey: LUZPSLKWMMQYTN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 333.86, ALogP 4.93, HBA 4, HBD 1, PSA 46.92, QED 0.84
Compound (SMILES): CCC(CC)Cn1cc(Cl)nc(Nc2c(C)cc(C)cc2C)c1=O
InChIKey: DQJLUQWPCRBPIY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 347.89, ALogP 5, HBA 4, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(/C=C/n4cnc5c(NC6CC6)ncnc54)c3)cc(C(F)(F)F)c2)cn1
InChIKey: XQBYDVRVYRYLCH-BQYQJAHWSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase by TR-FRET assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 558.57, ALogP 6.1, HBA 8, HBD 2, PSA 102.55, QED 0.25
Compound (SMILES): Cc1cc(Cl)ccc1Nc1sc(C(=O)c2cc3cc(Cl)ccc3o2)c(N)c1C#N
InChIKey: NQDRSEQLRQZOHD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 442.33, ALogP 6.54, HBA 6, HBD 2, PSA 92.05, QED 0.35
Compound (SMILES): O=C1CC2(CCN(C(=O)C3(c4ccccc4)CC3)CC2)Oc2ccc(F)cc21
InChIKey: KIQYFMZPHOWPOF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 379.43, ALogP 3.88, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): O=C(N1CCCC2(CCc3ccccc32)C1)C1(c2ccc(Cl)cc2)CC1
InChIKey: JSYLIEBKQBNGGC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli by HTRF assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 365.9, ALogP 4.88, HBA 1, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): O=C(N1CCC2(CCCc3ccccc32)C1)C1(c2ccc(Cl)cc2)CC1
InChIKey: VVKFKQIRBWHKSV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 365.9, ALogP 4.88, HBA 1, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): O=C(c1cccc([N+](=O)[O-])c1)c1c(O)oc2ccccc2c1=O
InChIKey: FYSYPWRPGWJXNS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.25, ALogP 2.64, HBA 6, HBD 1, PSA 110.65, QED 0.45
Compound (SMILES): O=C(CCCCCc1nc2cc3ccccc3cc2[nH]1)C(F)(F)F
InChIKey: XPKSIVBPJLDRCF-UHFFFAOYSA-N
Target: Histone deacetylase-like amidohydrolase (SINGLE PROTEIN), Alcaligenes sp. (strain DSM 11172) (Bordetella sp. (strain FB188))
UniProt: Q70I53
Assay: Displacement of Atto700-HA from Bordetella / Alcaligenes strain FB188 HDAH by fluorescence anisotropy
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 334.34, ALogP 4.95, HBA 2, HBD 1, PSA 45.75, QED 0.65
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCOCC2)cc2c1CCCS(=O)(=O)N2C
InChIKey: KTXBXDPQEZZPTQ-AHKZPQOWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SHSY5Y cells assessed as inhibition of amyloid beta-40
Measurement: IC50 = 1185 nM (pChEMBL 5.929999828338623)
Descriptors: MW 544.72, ALogP 2.3, HBA 7, HBD 4, PSA 120, QED 0.36
Compound (SMILES): CC[C@H](C1CC1)n1cc(Cl)nc(Nc2cc(C)c(OC)cc2C)c1=O
InChIKey: PXQVFCROVZXJAD-OAHLLOKOSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 361.87, ALogP 4.63, HBA 5, HBD 1, PSA 56.15, QED 0.81
Compound (SMILES): CN(C)CCOc1ccc(CCNC(=O)c2cc(Br)c[nH]2)cc1Br
InChIKey: GZILIFFEAOCTMY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: Ki = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 459.18, ALogP 3.45, HBA 3, HBD 2, PSA 57.36, QED 0.64
Compound (SMILES): N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCc1ccc(I)cc1
InChIKey: XMOUWDADEJMDCA-VKJZPDJHSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SphK1
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 431.36, ALogP 3.8, HBA 3, HBD 3, PSA 66.48, QED 0.27
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc4cccc(OC)c4)cc13)N(C)S(=O)(=O)CC2
InChIKey: MNGUVHPNHVMEDL-MFMCTBQISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SHSY5Y cells assessed as inhibition of amyloid beta-40
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 590.75, ALogP 3.48, HBA 7, HBD 3, PSA 112.9, QED 0.25
Compound (SMILES): Cc1cc(-c2ccn[nH]2)c2cccc(OCc3c(Cl)cncc3Cl)c2n1
InChIKey: HGKHCMBRRQIQQF-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 385.25, ALogP 5.21, HBA 4, HBD 1, PSA 63.69, QED 0.52
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)cncc3Cl)c2n1
InChIKey: LVRDERXYCMGLNO-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 319.19, ALogP 4.82, HBA 3, HBD 0, PSA 35.01, QED 0.69
Compound (SMILES): CN1C[C@H]2CC[C@@H]3c4ccc(-c5ccc(C#N)cc5)cc4CC[C@]23C1
InChIKey: NYVASGWDEGATDP-MZYLBHOOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 328.46, ALogP 4.6, HBA 2, HBD 0, PSA 27.03, QED 0.76
Compound (SMILES): CN(C)CCCOc1ccc(CCNC(=O)c2cc(Br)cs2)cc1Br
InChIKey: ICHQIAXBNQJMTA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: Ki = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 490.26, ALogP 4.58, HBA 4, HBD 1, PSA 41.57, QED 0.52
Compound (SMILES): O=C(NCCc1ccc(OCCN2CCCC2)c(Br)c1)c1cc(Br)cs1
InChIKey: YGENVMKFLVUACP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 502.27, ALogP 4.72, HBA 4, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): CCCCCc1c2c(cc(O)c1C(=O)O)OC(=O)c1c(cc(OC)cc1C(=O)CCCC)O2
InChIKey: JHEWMLHQNRHTQX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 456.49, ALogP 5.53, HBA 7, HBD 2, PSA 119.36, QED 0.21
Compound (SMILES): Cc1cc(Nc2nc(Nc3ccccc3)nc3ccccc23)n[nH]1
InChIKey: MAIYDNZVOBREIJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by coupled assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 316.37, ALogP 4.15, HBA 5, HBD 3, PSA 78.52, QED 0.53
Compound (SMILES): CC[C@@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc32)c1)C(=O)O
InChIKey: QTNLJMSTDKBAOB-XMMPIXPASA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q95N78
Assay: Agonist activity at dog PPARalpha receptor
Measurement: EC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 545.94, ALogP 7.02, HBA 5, HBD 1, PSA 77.76, QED 0.23
Compound (SMILES): Cc1cc(-c2scnc2Cl)c2cccc(OCc3c(Cl)cncc3Cl)c2n1
InChIKey: FRQHUDHMMOFJGT-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 436.75, ALogP 6.6, HBA 5, HBD 0, PSA 47.9, QED 0.36
Compound (SMILES): O=C(O)c1c(NC(=O)N2CCOCC2)sc2c1CCCC2
InChIKey: PCCNCBVRNBOTHF-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2469, AID2475, AID2799, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 310.38, ALogP 2.19, HBA 4, HBD 2, PSA 78.87, QED 0.88
Compound (SMILES): CCCCCCOC(=O)NC(=N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1
InChIKey: KSGXQBZTULBEEQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 627.75, ALogP 5.81, HBA 10, HBD 3, PSA 151.53, QED 0.06
Compound (SMILES): COc1ccccc1Cc1ccc2[nH]cc(C(=O)O)c(=O)c2c1
InChIKey: IDUSSWPUHAVXSS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 309.32, ALogP 2.83, HBA 3, HBD 2, PSA 79.39, QED 0.78
Compound (SMILES): O=C(O)c1c[nH]c2ccc(Cc3cc(Cl)ccc3Cl)cc2c1=O
InChIKey: MYNDSKARKCPSRA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 348.18, ALogP 4.12, HBA 2, HBD 2, PSA 70.16, QED 0.75