lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1
InChIKey: OUSFTKFNBAZUKL-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using ULight MBP peptide as substrate in presence of ATP incubated for 1 hr by FRET based LANCE Ultra KinaSelect screen assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 380.54, ALogP 3.66, HBA 7, HBD 2, PSA 80.05, QED 0.77
Compound (SMILES): CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1
InChIKey: OUSFTKFNBAZUKL-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using ULight MBP peptide as substrate in presence of ATP incubated for 1 hr by FRET based LANCE Ultra KinaSelect screen assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 380.54, ALogP 3.66, HBA 7, HBD 2, PSA 80.05, QED 0.77
Compound (SMILES): CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1
InChIKey: OUSFTKFNBAZUKL-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of His-tagged human CDK9/CycT1 incubated for 90 mins by TR-FRET assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 380.54, ALogP 3.66, HBA 7, HBD 2, PSA 80.05, QED 0.77
Compound (SMILES): CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1
InChIKey: OUSFTKFNBAZUKL-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full-length human CDK2/N-terminal GST-tagged Cyclin A2 (1 to 432 residues) expressed in Baculovirus expression system using FAM-P8/P18 as substrate measured after 40 mins
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 380.54, ALogP 3.66, HBA 7, HBD 2, PSA 80.05, QED 0.77
Compound (SMILES): CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1
InChIKey: OUSFTKFNBAZUKL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of GST-tagged CDK2/Cyclin E (unknown origin) expressed in baculovirus expression system using GST-pRb (776 to 928 residues) as substrate measured after 45 mins in presence of [gamma33P]-ATP by liquid scintillation counting method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 380.54, ALogP 3.66, HBA 7, HBD 2, PSA 80.05, QED 0.77
Compound (SMILES): CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1
InChIKey: OUSFTKFNBAZUKL-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA1 expressed in baculovirus infected Sf9 insect cells using FRET-labeled Ser/Thr 12 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 380.54, ALogP 3.66, HBA 7, HBD 2, PSA 80.05, QED 0.77
Compound (SMILES): CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1
InChIKey: OUSFTKFNBAZUKL-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of recombinant human full-length His-tagged CDK7/Cyclin H/MNAT1 expressed in baculovirus infection system using Cdk7/9tide as substrate measured after 1 hr by Alexa Fluor 647 ADP Tracer-based Adapta assay
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 380.54, ALogP 3.66, HBA 7, HBD 2, PSA 80.05, QED 0.77
Compound (SMILES): CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1
InChIKey: OUSFTKFNBAZUKL-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant human full-length His-tagged CDK9/Cyclin T1 expressed in baculovirus infection system using Cdk7/9tide as substrate measured after 1 hr in presence of Alexa Fluor 647 ADP Tracer-based Adapta assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 380.54, ALogP 3.66, HBA 7, HBD 2, PSA 80.05, QED 0.77
Compound (SMILES): CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1
InChIKey: OUSFTKFNBAZUKL-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of recombinant human full length C-terminal His6-tagged CDK7/cyclin H/N-terminal GST-tagged MAT1 expressed in baculovirus infected Sf21 insect cells using cdk7 substrate peptide
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 380.54, ALogP 3.66, HBA 7, HBD 2, PSA 80.05, QED 0.77
Compound (SMILES): CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1
InChIKey: OUSFTKFNBAZUKL-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using ULight MBP peptide as substrate in presence of ATP incubated for 1 hr by FRET based LANCE Ultra KinaSelect screen assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 380.54, ALogP 3.66, HBA 7, HBD 2, PSA 80.05, QED 0.77
Compound (SMILES): CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1
InChIKey: OUSFTKFNBAZUKL-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of recombinant human full-length His-tagged CDK7/Cyclin H/MNAT1 expressed in baculovirus infection system using Cdk7/9tide as substrate measured after 1 hr by Alexa Fluor 647 ADP Tracer-based Adapta assay
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 380.54, ALogP 3.66, HBA 7, HBD 2, PSA 80.05, QED 0.77
Compound (SMILES): CC(C)OC(=O)c1cccn1S(=O)(=O)c1cc(Cl)ccc1N
InChIKey: XYFHUOSUAQXPEP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 2 pol protein (SINGLE PROTEIN), Human immunodeficiency virus 2
UniProt: P88142
Assay: Inhibitory activity against HIV rRT activity in HIV-2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 342.8, ALogP 2.53, HBA 6, HBD 1, PSA 91.39, QED 0.68
Compound (SMILES): CC1(c2cccc(O)c2)CCCN(CCc2ccccc2)C1
InChIKey: QAJCKAPTERIRDY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Opioid receptor affinity against Opioid receptor kappa 1 by using the curve-fitting program LIGAND
Measurement: Kd = 179 nM (pChEMBL 6.75)
Descriptors: MW 295.43, ALogP 3.99, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): O=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)N[C@@H]3C[C@H]3c3ccccc3)co2)cc1)c1cccnc1
InChIKey: SAKWDHBZKHMQPN-AZDWBHJSSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro for inhibitory activity against thromboxane synthase
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 507.59, ALogP 6.1, HBA 5, HBD 2, PSA 105.32, QED 0.24
Compound (SMILES): CNCCc1c[nH]c2ccc(C(C)(C)C)cc12
InChIKey: BEPGJIBRVXQULF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to inhibit forskolin-stimulated adenylate cyclase in a cell line expressing human 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 230.35, ALogP 3.23, HBA 1, HBD 2, PSA 27.82, QED 0.83
Compound (SMILES): CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1
InChIKey: AMKVXSZCKVJAGH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to inhibit forskolin-stimulated adenylate cyclase in a cell line expressing human 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 335.47, ALogP 2.07, HBA 3, HBD 2, PSA 65.2, QED 0.88
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(NCc3ccccc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: JTVILUUAQWQWBK-IYARVYRRSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant CDK1
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 405.55, ALogP 4.24, HBA 7, HBD 3, PSA 93.68, QED 0.57
Compound (SMILES): CN[C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1
InChIKey: XPSQPHWEGNHMSK-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro receptor binding affinity for cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 243.31, ALogP 1.34, HBA 2, HBD 3, PSA 70.91, QED 0.74
Compound (SMILES): CC(C)(C)c1ccc(C(c2cccc(O)c2)N2CCN(Cc3ccccc3)C[C@@H]2Cc2ccccc2)cc1
InChIKey: HGNGRWBMZSEYMD-TXEYEHERSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: In vitro inhibition of [3H]deltorphin binding to Opioid receptor delta 1 using rat brain membranes.
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 504.72, ALogP 7.21, HBA 3, HBD 1, PSA 26.71, QED 0.29
Compound (SMILES): CCCOC(=O)c1cccn1S(=O)(=O)c1cc(Cl)ccc1N
InChIKey: SMOKWPAQTJHXEP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 2 pol protein (SINGLE PROTEIN), Human immunodeficiency virus 2
UniProt: P88142
Assay: Inhibitory activity against HIV rRT activity in HIV-2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 342.8, ALogP 2.53, HBA 6, HBD 1, PSA 91.39, QED 0.67
Compound (SMILES): CCC1C2C(=O)c3ccc(O)cc3C1(C)CCN2CC1CC1
InChIKey: DPCMDSRBULNETE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Compound was evaluated for Opioid receptor kappa 1 affinity against the receptor site model site 4(kappa)
Measurement: Kd = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 299.41, ALogP 3.36, HBA 3, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H](C)CC
InChIKey: FSBHLSINBYYIIF-PZSIIWHGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: In vitro binding affinity was determined against rat brain Cannabinoid receptor 1
Measurement: Ki = 239.9 nM (pChEMBL 6.619999885559082)
Descriptors: MW 359.6, ALogP 7.05, HBA 1, HBD 1, PSA 29.1, QED 0.23
Compound (SMILES): CCOC(=O)c1cccn1S(=O)(=O)c1cc(Cl)ccc1NC=O
InChIKey: UAAYCFMPECWIOA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 2 pol protein (SINGLE PROTEIN), Human immunodeficiency virus 2
UniProt: P88142
Assay: Inhibitory activity against HIV rRT activity in HIV-2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 356.79, ALogP 2.12, HBA 6, HBD 1, PSA 94.47, QED 0.63
Compound (SMILES): COc1cccc2c3c(c(C)nc12)CCN3c1ccccc1
InChIKey: JOXFOVKOHKFZNG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 290.37, ALogP 4.25, HBA 3, HBD 0, PSA 25.36, QED 0.71
Compound (SMILES): N=C(N)Nc1cnc2c(c1)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ZCHDVGQXNBBRIN-NQOKDMIQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity on agonist stimulated [35S]GTP-gamma-S, binding in guinea pig caudate membranes (10 uM SNC-80 as the agonist ligand for delta-receptor)
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 433.51, ALogP 1.79, HBA 6, HBD 5, PSA 127.72, QED 0.37
Compound (SMILES): COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC.Cl
InChIKey: DOQPXTMNIUCOSY-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 454.61, ALogP 5.09, HBA 6, HBD 0, PSA 63.95, QED 0.42
Compound (SMILES): CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC1S[C@H]2CCC[C@@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)NC(Cc3ccc(Cl)cc3)C(N)=O)N2C1=O
InChIKey: OSPSORLWNXSRNN-HXAAYVCFSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity for opioid receptor like type, human Opioid receptor like 1 expressed in membrane homogenates of COS-1 or CHO cells
Measurement: Ki = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 904.54, ALogP -0.7, HBA 10, HBD 10, PSA 337.7, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC1CC[C@H]2CCC[C@@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)NC(Cc3ccc(Cl)cc3)C(N)=O)N2C1=O
InChIKey: IRLHKDZNBJDLOJ-MOGSYDSFSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity for opioid receptor like type, human Opioid receptor like 1 expressed in membrane homogenates of COS-1 or CHO cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 900.53, ALogP -0.57, HBA 9, HBD 10, PSA 337.7, QED 0.04
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccccc1
InChIKey: BPKSDMHGDYTXLI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Selective estrogen receptor down-regulator activity at FLAG-tagged ERalpha (unknown origin) expressed in HEK293 cells assessed as induction of ERalpha degradation by luciferase reporter gene assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 316.4, ALogP 5.47, HBA 2, HBD 2, PSA 40.46, QED 0.63
Compound (SMILES): CC(C)OCc1ccc2c(c1)c1c3c(c4c(c1n2CCCO)Cc1ccccc1-4)C(=O)NC3
InChIKey: MLIFNJABMANKEU-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tyrosine protein kinase receptor TIE-2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.54, ALogP 4.92, HBA 4, HBD 2, PSA 63.49, QED 0.39
Compound (SMILES): CCCCOc1ccc(-c2ccns2)cc1
InChIKey: XIJNLZJHRREJKI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Concentration required to inhibit cytochrome P450 2D6.
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 233.34, ALogP 3.99, HBA 3, HBD 0, PSA 22.12, QED 0.73
Compound (SMILES): CCCCOc1ccc(-c2ccon2)cc1
InChIKey: CCLDRSRWGWGQAI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of cytochrome P450 CYP2C19
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 217.27, ALogP 3.52, HBA 3, HBD 0, PSA 35.26, QED 0.72
Compound (SMILES): CCCCOc1ccc(-c2ccno2)cc1
InChIKey: RTCYVSYLJFBKLB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of cytochrome P450 CYP2C19
Measurement: IC50 = 5510 nM (pChEMBL 5.260000228881836)
Descriptors: MW 217.27, ALogP 3.52, HBA 3, HBD 0, PSA 35.26, QED 0.72
Compound (SMILES): O=C1NCc2c1c1c(c3[nH]c4ccccc4c23)Cc2ccccc2-1
InChIKey: NBGYLHIDCLVBHE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02779
Assay: Inhibition of GST-MLK2
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 310.36, ALogP 4.14, HBA 1, HBD 2, PSA 44.89, QED 0.44
Compound (SMILES): CCc1cc(/C=C/S(N)(=O)=O)cc(C(=O)c2ccccc2)c1
InChIKey: QLMJXRSFPIZIKN-CMDGGOBGSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Tested in vitro for inhibition of cyclooxygenase-1 in human blood assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 315.39, ALogP 2.74, HBA 3, HBD 1, PSA 77.23, QED 0.86
Compound (SMILES): CCN1C(=O)C(=Cc2ccc(C)s2)C(=O)N(CC)C1=S
InChIKey: ZCYWVVSMXSXIQA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 308.43, ALogP 2.44, HBA 4, HBD 0, PSA 40.62, QED 0.49
Compound (SMILES): S=C1SCN(Cc2ccccc2)CN1Cc1ccccc1
InChIKey: QFVAWNPSRQWSDU-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 314.48, ALogP 3.94, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CC[C@@H]2SC[C@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)NC(Cc3ccc(Cl)cc3)C(N)=O)N2C1=O
InChIKey: TVMPRXGFXMXJRH-FQLARGJWSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity for opioid receptor like type, human Opioid receptor like 1 expressed in membrane homogenates of COS-1 or CHO cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 904.54, ALogP -1.05, HBA 10, HBD 10, PSA 337.7, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CC[C@H]2SC[C@@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)NC(Cc3ccc(Cl)cc3)C(N)=O)N2C1=O
InChIKey: TVMPRXGFXMXJRH-WKOTZWELSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity for opioid receptor like type, human Opioid receptor like 1 expressed in membrane homogenates of COS-1 or CHO cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 904.54, ALogP -1.05, HBA 10, HBD 10, PSA 337.7, QED 0.04
Compound (SMILES): COc1cc2ncnc(Nc3cc(O)c(C)cc3F)c2cc1OC
InChIKey: XHXOJKOXEKXDSQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in mouse BA/F3 cells assessed as reduction in cell viability after 48 hrs by Cell titre glo-based luminescence assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 329.33, ALogP 3.54, HBA 6, HBD 2, PSA 76.5, QED 0.76
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC
InChIKey: YHUIUSRCUKUUQA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 phosphorylation in human A498 cells after 10 mins by FLISA
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 333.75, ALogP 4.18, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): COCCOc1cc2nncc(Nc3ccc(Cl)cc3F)c2cc1OC
InChIKey: DUQXHJPGYOWVMD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: FGFR-1 (FTK) inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 377.8, ALogP 4.2, HBA 6, HBD 1, PSA 65.5, QED 0.62
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC[C@@H](C)O
InChIKey: HTNMZCWZEMNFCR-FQPARAGTSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Tested for binding affinity to Cannabinoid receptor 1
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 361.57, ALogP 5.63, HBA 2, HBD 2, PSA 49.33, QED 0.28
Compound (SMILES): CC(C)Cn1cnc2c(N)nc3ccccc3c21
InChIKey: DOUYETYNHWVLEO-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 240.31, ALogP 2.82, HBA 4, HBD 1, PSA 56.73, QED 0.75
Compound (SMILES): N[C@]1(C(=O)O)CCc2cc(C(=O)O)ccc21
InChIKey: LSTPKMWNRWCNLS-LLVKDONJSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 221.21, ALogP 0.57, HBA 3, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1ccccc1OCc1c(C)no[n+]1[O-]
InChIKey: BNQZMULJQIFEOF-LVZFUZTISA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 24927.1 nM (pChEMBL 4.599999904632568)
Descriptors: MW 429.43, ALogP 2.62, HBA 9, HBD 1, PSA 130.32, QED 0.42
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCCl
InChIKey: SCJNCDSAIRBRIA-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CB1 receptor in DBA/J2 mouse brain
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 365.99, ALogP 6.49, HBA 1, HBD 1, PSA 29.1, QED 0.19
Compound (SMILES): CC(C)(C)c1ccc(C(c2cccc(O)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: ZDRADNOKATWGBW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity using electrically induced smooth muscle contraction of mouse vas deferens.
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 413.61, ALogP 6.73, HBA 2, HBD 1, PSA 23.47, QED 0.5
Compound (SMILES): CCCCOc1ccc(-n2cnc(C)c2)cc1
InChIKey: ITXWTUUAROJZDN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of cytochrome P450 CYP2C19
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 230.31, ALogP 3.36, HBA 3, HBD 0, PSA 27.05, QED 0.74
Compound (SMILES): O=C(O)/C=C(\CC(=O)O)C(=O)O
InChIKey: GTZCVFVGUGFEME-HNQUOIGGSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 174.11, ALogP -0.44, HBA 3, HBD 3, PSA 111.9, QED 0.5
Compound (SMILES): CCCCOc1ccc(-c2cc[n+](C)[nH]2)cc1
InChIKey: VMKNDIQDOBATQU-UHFFFAOYSA-O
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Concentration required to inhibit cytochrome P450 2D6.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.32, ALogP 2.69, HBA 1, HBD 1, PSA 28.9, QED 0.62
Compound (SMILES): CCCCOc1ccc(-c2ccnn2C)cc1
InChIKey: DWBVBONATVNRGC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of cytochrome P450 CYP2C19
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 230.31, ALogP 3.27, HBA 3, HBD 0, PSA 27.05, QED 0.74
Compound (SMILES): CCCCOc1ccc(-c2oncc2C)cc1
InChIKey: KWEADCNYIUWGLT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of cytochrome P450 CYP2C19
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 231.29, ALogP 3.83, HBA 3, HBD 0, PSA 35.26, QED 0.73
Compound (SMILES): CCCCOc1ccc(-c2cc(C)no2)cc1
InChIKey: XEKAEMQSBUSNIO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of cytochrome P450 CYP2C19
Measurement: IC50 = 6070 nM (pChEMBL 5.21999979019165)
Descriptors: MW 231.29, ALogP 3.83, HBA 3, HBD 0, PSA 35.26, QED 0.73
Compound (SMILES): CCCCOc1ccc(-c2cnco2)cc1
InChIKey: PSSBWTPALOUROH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Concentration required to inhibit cytochrome P450 2D6.
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 217.27, ALogP 3.52, HBA 3, HBD 0, PSA 35.26, QED 0.72
Compound (SMILES): CCCCOc1ccc(-c2ncc[nH]2)cc1
InChIKey: QBXIGUJIZJQJQP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of cytochrome P450 CYP2C19
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 216.28, ALogP 3.26, HBA 2, HBD 1, PSA 37.91, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)N2C/C(=N\OC(C)(C)C)C[C@@H]2C(=O)NO)cc1
InChIKey: WXUQPWYPRTYWIR-JVVDOCDTSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibition of matrilysin (Matrix metalloprotease-7, MMP-7)
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 385.44, ALogP 1.13, HBA 7, HBD 2, PSA 117.53, QED 0.58
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C/C(=N\O)C[C@@H]2C(=O)NO)cc1
InChIKey: BKIYUSXBJJEODV-VQCBNXJZSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibition of matrilysin (Matrix metalloprotease-7, MMP-7)
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 371.42, ALogP 0.96, HBA 7, HBD 3, PSA 128.53, QED 0.28
Compound (SMILES): Cc1ccc(-c2cn(Cc3ccccc3)c3c2C[C@@]2(O)C4Cc5ccc(O)c6c5[C@@]2(CCN4CC2CC2)[C@H]3O6)cc1
InChIKey: IHKXHYSWZMLTBZ-CCLUMUJRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: The partial agonist activity tested in [35S]-GTP-gamma S Recombinant Human Opioid receptor mu 1 transfected in to CHO cells for the displacement of [3H]-DAMGO (mu)
Measurement: EC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 544.7, ALogP 5.92, HBA 5, HBD 2, PSA 57.86, QED 0.33
Compound (SMILES): CCCCOc1ccc(-c2c[nH]cn2)cc1
InChIKey: VSYIEXFPNPTQGT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Concentration required to inhibit cytochrome P450 2D6.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 216.28, ALogP 3.26, HBA 2, HBD 1, PSA 37.91, QED 0.78
Compound (SMILES): CCCCOc1ccc(-c2ccncc2)cc1
InChIKey: CFJNAALMLFXEDF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Concentration required to inhibit cytochrome P450 2D6.
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 227.31, ALogP 3.93, HBA 2, HBD 0, PSA 22.12, QED 0.72
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2C/C(=N\OC)C[C@@H]2C(=O)NO)cc1
InChIKey: QRDYOYPORKWZCP-YDRQLGOLSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibition of matrilysin (Matrix metalloprotease-7, MMP-7)
Measurement: IC50 = 1058 nM (pChEMBL 5.980000019073486)
Descriptors: MW 357.39, ALogP 0.36, HBA 7, HBD 2, PSA 117.53, QED 0.56
Compound (SMILES): C=C1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OCCC)cc2)C1
InChIKey: MKKSGKUWQUXKAQ-CQSZACIVSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibition of matrilysin (Matrix metalloprotease-7, MMP-7)
Measurement: IC50 = 2546 nM (pChEMBL 5.590000152587891)
Descriptors: MW 340.4, ALogP 1.3, HBA 5, HBD 2, PSA 95.94, QED 0.46
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCO
InChIKey: KQXDGUVSAAQARU-HZJYTTRNSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 323.52, ALogP 4.91, HBA 2, HBD 2, PSA 49.33, QED 0.31
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCNC(=O)CCO
InChIKey: FYLOWTBDBGDCHK-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [35S]GTP-gamma-S from rat cerebellar CB1 receptor
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 361.57, ALogP 5.63, HBA 2, HBD 2, PSA 49.33, QED 0.26
Compound (SMILES): O=C(O)Cc1ccc(O)c(O)c1
InChIKey: CFFZDZCDUFSOFZ-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 168.15, ALogP 0.72, HBA 3, HBD 3, PSA 77.76, QED 0.57
Compound (SMILES): S=C=NCCc1ccccc1
InChIKey: IZJDOKYDEWTZSO-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Binding affinity to CYP2A6 (unknown origin) assessed as type 1 interaction as increase in absorbance 379 to 387 nm and decrease in 414 to 420 nm
Measurement: Kd = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 163.24, ALogP 2.33, HBA 2, HBD 0, PSA 12.36, QED 0.49
Compound (SMILES): C=C1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1
InChIKey: CBDXJWSRGWXYPR-GFCCVEGCSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of human recombinant collagenase-3 (Matrix metalloprotease-13)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 312.35, ALogP 0.52, HBA 5, HBD 2, PSA 95.94, QED 0.48
Compound (SMILES): Nc1ncnc2c1nc(Br)n2Cc1ccccc1
InChIKey: OUPAEJUFVKPEHM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki >= 100000 nM (pChEMBL 4)
Descriptors: MW 304.15, ALogP 2.22, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](C)CO
InChIKey: SQKRUBZPTNJQEM-AQNSPSBUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity towards Cannabinoid receptor 2 from mouse spleen membranes using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 8220 nM (pChEMBL 5.079999923706055)
Descriptors: MW 361.57, ALogP 5.63, HBA 2, HBD 2, PSA 49.33, QED 0.28
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC(C)(C)C
InChIKey: HZJPXXDVTLCBKG-SNPVRQPZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: In vitro binding affinity was determined against rat brain Cannabinoid receptor 1
Measurement: Ki = 138.6 nM (pChEMBL 6.860000133514404)
Descriptors: MW 359.6, ALogP 7.05, HBA 1, HBD 1, PSA 29.1, QED 0.26
Compound (SMILES): CCCCOc1ccc(-c2ccccn2)cc1
InChIKey: OVHOEGWGUASELU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of cytochrome P450 CYP2C19
Measurement: IC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 227.31, ALogP 3.93, HBA 2, HBD 0, PSA 22.12, QED 0.72
Compound (SMILES): CCCCOc1ccc(-c2[nH]ncc2C)cc1
InChIKey: LBNCHIKFTCJSPM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Concentration required to inhibit cytochrome P450 2D6.
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 230.31, ALogP 3.56, HBA 2, HBD 1, PSA 37.91, QED 0.8
Compound (SMILES): O=c1c(CO)coc2cc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
InChIKey: ICAXEUYZCLRXKY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity measured at the Dopamine receptor D2 by the inhibition of [3H]methylspiperone binding to rat striatum using unlabeled haloperidol for nonspecific binding.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 452.48, ALogP 4.21, HBA 7, HBD 1, PSA 88.94, QED 0.42
Compound (SMILES): CCCCOc1ccc(-n2cncc2C)cc1
InChIKey: YQZHYXJLJOBTSY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Concentration required to inhibit cytochrome P450 2D6.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 230.31, ALogP 3.36, HBA 3, HBD 0, PSA 27.05, QED 0.74
Compound (SMILES): CCCCOc1ccc(-c2cc(C)[nH]n2)cc1
InChIKey: MSHWCOQQFPXUKE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of cytochrome P450 CYP2C19
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 230.31, ALogP 3.56, HBA 2, HBD 1, PSA 37.91, QED 0.8
Compound (SMILES): CCCCOc1ccc(-n2ccnc2C)cc1
InChIKey: DIVNKPFJAVQFJM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of cytochrome P450 CYP2C19
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 230.31, ALogP 3.36, HBA 3, HBD 0, PSA 27.05, QED 0.74
Compound (SMILES): CCCCOc1ccc(N/C=N\O)cc1
InChIKey: KYILADUMHVWERU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of cytochrome P450 CYP2C19
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 208.26, ALogP 2.69, HBA 3, HBD 2, PSA 53.85, QED 0.25
Compound (SMILES): CCCCOc1ccc(-n2cncn2)cc1
InChIKey: RAXPHFURDFRYJX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Concentration required to inhibit cytochrome P450 2D6.
Measurement: IC50 = 9540 nM (pChEMBL 5.019999980926514)
Descriptors: MW 217.27, ALogP 2.45, HBA 4, HBD 0, PSA 39.94, QED 0.72
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2C/C(=N\OC)C[C@@H]2C(=O)NO)cc1
InChIKey: NVNGYUBMJMOHQL-RQNDZEIBSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibition of matrilysin (Matrix metalloprotease-7, MMP-7)
Measurement: IC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 371.42, ALogP 0.75, HBA 7, HBD 2, PSA 117.53, QED 0.54
Compound (SMILES): CO/N=C1/C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1
InChIKey: RYMINZKMUZXTLF-CDCQXCROSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibition of matrilysin (Matrix metalloprotease-7, MMP-7)
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 343.36, ALogP -0.03, HBA 7, HBD 2, PSA 117.53, QED 0.57
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C/C(=N\OCC)C[C@@H]2C(=O)NO)cc1
InChIKey: XJMLKUIRAXOATH-YZYPPFLQSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibition of matrilysin (Matrix metalloprotease-7, MMP-7)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 399.47, ALogP 1.53, HBA 7, HBD 2, PSA 117.53, QED 0.37
Compound (SMILES): CCN(CC)c1nc2sc3c(c2c(=O)o1)CCC3
InChIKey: GCQUOBKUEHYBMC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity AChE from Electrophorus electricus using ATCh substrate and DTNB by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 264.35, ALogP 2.58, HBA 5, HBD 0, PSA 46.34, QED 0.85
Compound (SMILES): CO/N=C1/C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)C1
InChIKey: YVUNEHSVUBACDW-SDLDRHLBSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibition of matrilysin (Matrix metalloprotease-7, MMP-7)
Measurement: IC50 = 922 nM (pChEMBL 6.039999961853027)
Descriptors: MW 406.42, ALogP 1.14, HBA 8, HBD 2, PSA 130.42, QED 0.54
Compound (SMILES): CO/N=C1/C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)C1
InChIKey: KXEGEKRSCUZQMH-OJSPLJLUSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibition of matrilysin (Matrix metalloprotease-7, MMP-7)
Measurement: IC50 < 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 423.42, ALogP 1.89, HBA 7, HBD 2, PSA 117.53, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(NOC(C)(C)C)C[C@@H]2C(=O)NO)cc1
InChIKey: AJUUQAWYLUYLDD-SBXXRYSUSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibition of matrilysin (Matrix metalloprotease-7, MMP-7)
Measurement: IC50 = 5235 nM (pChEMBL 5.28000020980835)
Descriptors: MW 387.46, ALogP 0.65, HBA 7, HBD 3, PSA 117.2, QED 0.48
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2c(c(-c4ccccc4)cn2Cc2ccccc2)C[C@@]3(O)C1C5
InChIKey: MEJFDGHXWAVSFS-ZCPWPLGKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Partial agonist activity tested in [35S]GTP-gamma-S, Recombinant Human Opioid receptor delta 1 transfected in to CHO cells for the displacement of [3H]Cl-DPDPE (delta)
Measurement: EC50 = 55.2 nM (pChEMBL 7.260000228881836)
Descriptors: MW 490.6, ALogP 4.83, HBA 5, HBD 2, PSA 57.86, QED 0.43
Compound (SMILES): CCCCOc1ccc(-c2cnccn2)cc1
InChIKey: CWDVFUCLYPBQNG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of cytochrome P450 CYP2C19
Measurement: IC50 = 7860 nM (pChEMBL 5.110000133514404)
Descriptors: MW 228.29, ALogP 3.32, HBA 3, HBD 0, PSA 35.01, QED 0.74
Compound (SMILES): CO/N=C1/C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)C1
InChIKey: USIBDKCJHKIPNX-VJOZSWGJSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibition of matrilysin (Matrix metalloprotease-7, MMP-7)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 405.43, ALogP 1.75, HBA 7, HBD 2, PSA 117.53, QED 0.56
Compound (SMILES): CONC1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1
InChIKey: OJLWCTMBGWSVFC-FFFFSGIJSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibition of matrilysin (Matrix metalloprotease-7, MMP-7)
Measurement: IC50 = 3393 nM (pChEMBL 5.46999979019165)
Descriptors: MW 345.38, ALogP -0.52, HBA 7, HBD 3, PSA 117.2, QED 0.47
Compound (SMILES): C=C1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)C1
InChIKey: CYBDDZKSRZPTQR-QGZVFWFLSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibition of matrilysin (Matrix metalloprotease-7, MMP-7)
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 374.42, ALogP 2.3, HBA 5, HBD 2, PSA 95.94, QED 0.48
Compound (SMILES): O=C(O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: WWEKTFINADFAEC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 239.23, ALogP 3.19, HBA 3, HBD 1, PSA 63.33, QED 0.75
Compound (SMILES): c1nc(CC2CCCNC2)c[nH]1
InChIKey: KPAJJCMZSUJZLQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibitory activity determined by the inhibition of cAMP- stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H4 receptor
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 165.24, ALogP 0.95, HBA 2, HBD 2, PSA 40.71, QED 0.68
Compound (SMILES): c1nc(CCC2CCNCC2)c[nH]1
InChIKey: XSOYKCANSOSZRB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of cAMP-stimulated beta-galactosidase transcription in SK-N-MC cells expressing human H3 receptor
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 179.27, ALogP 1.34, HBA 2, HBD 2, PSA 40.71, QED 0.73
Compound (SMILES): CCCCOc1ccc(-c2cccnc2)cc1
InChIKey: ATLLIISCQQKAQI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of cytochrome P450 CYP2C19
Measurement: IC50 = 8440 nM (pChEMBL 5.070000171661377)
Descriptors: MW 227.31, ALogP 3.93, HBA 2, HBD 0, PSA 22.12, QED 0.72
Compound (SMILES): CCCCOc1cccc(-c2ccno2)c1
InChIKey: WQYJPEHBLXPHHJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of cytochrome P450 CYP2C19
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 217.27, ALogP 3.52, HBA 3, HBD 0, PSA 35.26, QED 0.72
Compound (SMILES): CCCCOc1ccccc1-c1ccno1
InChIKey: GCLVZVSTRWZGFK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of cytochrome P450 CYP2C19
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 217.27, ALogP 3.52, HBA 3, HBD 0, PSA 35.26, QED 0.72
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C/C(=N\OC)C[C@@H]2C(=O)NO)cc1
InChIKey: OCZKLINSAMKTBK-PWDRBQJJSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibition of matrilysin (Matrix metalloprotease-7, MMP-7)
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 385.44, ALogP 1.14, HBA 7, HBD 2, PSA 117.53, QED 0.39
Compound (SMILES): Cc1nc2ccccc2n1-c1ccccc1
InChIKey: MGKPDVRJFZOSFV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 208.26, ALogP 3.33, HBA 2, HBD 0, PSA 17.82, QED 0.6
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C/C(=N\OCC(C)C)C[C@@H]2C(=O)NO)cc1
InChIKey: GWZMHEYDUOAMNJ-AFDUHFSSSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibition of matrilysin (Matrix metalloprotease-7, MMP-7)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 427.52, ALogP 2.16, HBA 7, HBD 2, PSA 117.53, QED 0.34
Compound (SMILES): CC(C)(C)O/N=C1/C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)C1
InChIKey: YBRVBUDXSMPLGQ-YPFLROGLSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibition of matrilysin (Matrix metalloprotease-7, MMP-7)
Measurement: IC50 = 1032 nM (pChEMBL 5.989999771118164)
Descriptors: MW 465.5, ALogP 3.06, HBA 7, HBD 2, PSA 117.53, QED 0.5
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C/C(=N\N3CCNCC3)C[C@@H]2C(=O)NO)cc1
InChIKey: AWPBSKGASHYAHG-AFDUHFSSSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of human recombinant collagenase-3 (Matrix metalloprotease-13)
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 439.54, ALogP 0.4, HBA 8, HBD 3, PSA 123.57, QED 0.3
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C/C(=N\OCc3ccccc3)C[C@@H]2C(=O)NO)cc1
InChIKey: UBBBKPVDKLDZNE-AXVPLRHPSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibition of matrilysin (Matrix metalloprotease-7, MMP-7)
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 461.54, ALogP 2.71, HBA 7, HBD 2, PSA 117.53, QED 0.32
Compound (SMILES): c1ccc(Cn2cnc3ccccc32)cc1
InChIKey: MNEIJGDSFRHGMS-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 208.26, ALogP 3.08, HBA 2, HBD 0, PSA 17.82, QED 0.63
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C(Cc2cccc(C(N)N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1
InChIKey: AJKIEWKQNYUUAZ-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against human tissue-type plasminogen activator expressed as dissociation constant
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 615.84, ALogP 4.16, HBA 7, HBD 3, PSA 148.06, QED 0.32
Compound (SMILES): CCCCOc1ccc(-c2cc[nH]n2)cc1
InChIKey: TVVGACWXAKCONN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of cytochrome P450 CYP2C19
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 216.28, ALogP 3.26, HBA 2, HBD 1, PSA 37.91, QED 0.78
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C/C(=N\N3CCOCC3)C[C@@H]2C(=O)NO)cc1
InChIKey: KUDBVBLUURDAMX-CTBJKRMSSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of human recombinant collagenase-3 (Matrix metalloprotease-13)
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 440.52, ALogP 0.82, HBA 8, HBD 2, PSA 120.77, QED 0.35
Compound (SMILES): O=C(NO)[C@H]1C/C(=N/Oc2ccccc2)CN1S(=O)(=O)c1ccc(Oc2ccncc2)cc1
InChIKey: GPLRECXXBJTJRJ-FFAHCDIZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of human recombinant collagenase-3 (Matrix metalloprotease-13)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 468.49, ALogP 2.58, HBA 8, HBD 2, PSA 130.42, QED 0.4
Compound (SMILES): CC(C)(C)O/N=C1/C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)C1
InChIKey: BUOKQWSUTKFXOW-NLKUQUHMSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibition of matrilysin (Matrix metalloprotease-7, MMP-7)
Measurement: IC50 = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 448.5, ALogP 2.31, HBA 8, HBD 2, PSA 130.42, QED 0.51
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C/C(=N\OC(C)(C)C)C[C@@H]2C(=O)NO)cc1
InChIKey: FIAWLFURFKPROF-RHTHQAGFSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibition of matrilysin (Matrix metalloprotease-7, MMP-7)
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 427.52, ALogP 2.31, HBA 7, HBD 2, PSA 117.53, QED 0.37
Compound (SMILES): CONC1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)C1
InChIKey: JBWUJRFOXXRXHG-LRHAYUFXSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibition of matrilysin (Matrix metalloprotease-7, MMP-7)
Measurement: IC50 = 1792 nM (pChEMBL 5.75)
Descriptors: MW 407.45, ALogP 1.27, HBA 7, HBD 3, PSA 117.2, QED 0.47
Compound (SMILES): COCCOc1ccc(S(=O)(=O)N2CC(NOC)C[C@@H]2C(=O)NO)cc1
InChIKey: AKTPDJLIUXRMDA-SBXXRYSUSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibition of matrilysin (Matrix metalloprotease-7, MMP-7)
Measurement: IC50 = 6724 nM (pChEMBL 5.170000076293945)
Descriptors: MW 389.43, ALogP -0.5, HBA 8, HBD 3, PSA 126.43, QED 0.29
Compound (SMILES): CCCCOc1ccc(-c2nn[nH]n2)cc1
InChIKey: DDBBWDREHWCNNG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of cytochrome P450 CYP2C19
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 218.26, ALogP 2.05, HBA 4, HBD 1, PSA 63.69, QED 0.78
Compound (SMILES): CCCCOc1ccc(-c2cc[nH]c2)cc1
InChIKey: BMFUKBQBNCLWGI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of cytochrome P450 CYP2C19
Measurement: IC50 = 6080 nM (pChEMBL 5.21999979019165)
Descriptors: MW 215.3, ALogP 3.86, HBA 1, HBD 1, PSA 25.02, QED 0.75
Compound (SMILES): CCCCOc1ccc(-c2ccncn2)cc1
InChIKey: RWCVRTQNDKYRGG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Concentration required to inhibit cytochrome P450 2D6.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 228.29, ALogP 3.32, HBA 3, HBD 0, PSA 35.01, QED 0.74
Compound (SMILES): C=C1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OCCOC)cc2)C1
InChIKey: RQEBSVZFRXVOLZ-CQSZACIVSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibition of matrilysin (Matrix metalloprotease-7, MMP-7)
Measurement: IC50 > 9994 nM (pChEMBL 5)
Descriptors: MW 356.4, ALogP 0.54, HBA 6, HBD 2, PSA 105.17, QED 0.32
Compound (SMILES): C=C1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OCCCC)cc2)C1
InChIKey: WGVFUINCAVSVGT-OAHLLOKOSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibition of matrilysin (Matrix metalloprotease-7, MMP-7)
Measurement: IC50 = 1082 nM (pChEMBL 5.96999979019165)
Descriptors: MW 354.43, ALogP 1.69, HBA 5, HBD 2, PSA 95.94, QED 0.34
Compound (SMILES): COC(=O)C1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: JJLGQWCKMHPBEB-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against human urokinase plasminogen activator expressed as dissociation constant
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 522.63, ALogP 2.43, HBA 6, HBD 3, PSA 142.65, QED 0.24