lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(NCCC[C@H](N)C(=O)O)N[N+](=O)[O-]
InChIKey: MRAUNPAHJZDYCK-BYPYZUCNSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 219.2, ALogP -1.52, HBA 5, HBD 5, PSA 154.37, QED 0.12
Compound (SMILES): O=c1cc(-c2ccccc2Cl)oc2c(NS(=O)(=O)c3cc(Cl)cc(Cl)c3O)ccc(O)c12
InChIKey: HMNLBODGLBXMJO-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 512.75, ALogP 5.63, HBA 6, HBD 3, PSA 116.84, QED 0.31
Compound (SMILES): N=C(NCCC[C@H](N)C(=O)O)N[N+](=O)[O-]
InChIKey: MRAUNPAHJZDYCK-BYPYZUCNSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 219.2, ALogP -1.52, HBA 5, HBD 5, PSA 154.37, QED 0.12
Compound (SMILES): O=c1cc(-c2ccccc2Cl)oc2c(NS(=O)(=O)c3cc(Cl)cc(Cl)c3O)ccc(O)c12
InChIKey: HMNLBODGLBXMJO-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 512.75, ALogP 5.63, HBA 6, HBD 3, PSA 116.84, QED 0.31
Compound (SMILES): N=C(NCCC[C@H](N)C(=O)O)N[N+](=O)[O-]
InChIKey: MRAUNPAHJZDYCK-BYPYZUCNSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 219.2, ALogP -1.52, HBA 5, HBD 5, PSA 154.37, QED 0.12
Compound (SMILES): O=c1cc(-c2ccccc2Cl)oc2c(NS(=O)(=O)c3cc(Cl)cc(Cl)c3O)ccc(O)c12
InChIKey: HMNLBODGLBXMJO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 512.75, ALogP 5.63, HBA 6, HBD 3, PSA 116.84, QED 0.31
Compound (SMILES): N=C(NCCC[C@H](N)C(=O)O)N[N+](=O)[O-]
InChIKey: MRAUNPAHJZDYCK-BYPYZUCNSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in HEK293T cells preincubated for 30 mins prior A23187-induced activation measured after 6 hrs by Griess assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 219.2, ALogP -1.52, HBA 5, HBD 5, PSA 154.37, QED 0.12
Compound (SMILES): O=c1cc(-c2ccccc2Cl)oc2c(NS(=O)(=O)c3cc(Cl)cc(Cl)c3O)ccc(O)c12
InChIKey: HMNLBODGLBXMJO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 512.75, ALogP 5.63, HBA 6, HBD 3, PSA 116.84, QED 0.31
Compound (SMILES): N=C(NCCC[C@H](N)C(=O)O)N[N+](=O)[O-]
InChIKey: MRAUNPAHJZDYCK-BYPYZUCNSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in mouse RAW264.7 cells assessed as inhibition of LPS-induced nitric oxide overproduction incubated for 24 hrs by Griess assay
Measurement: IC50 = 27550 nM (pChEMBL 4.559999942779541)
Descriptors: MW 219.2, ALogP -1.52, HBA 5, HBD 5, PSA 154.37, QED 0.12
Compound (SMILES): O=c1cc(-c2ccccc2Cl)oc2c(NS(=O)(=O)c3cc(Cl)cc(Cl)c3O)ccc(O)c12
InChIKey: HMNLBODGLBXMJO-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 51620 nM (pChEMBL 4.289999961853027)
Descriptors: MW 512.75, ALogP 5.63, HBA 6, HBD 3, PSA 116.84, QED 0.31
Compound (SMILES): N=C(NCCC[C@H](N)C(=O)O)N[N+](=O)[O-]
InChIKey: MRAUNPAHJZDYCK-BYPYZUCNSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat brain nNOS expressed in baculovirus infected sf9 cells measured after 72 hrs
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 219.2, ALogP -1.52, HBA 5, HBD 5, PSA 154.37, QED 0.12
Compound (SMILES): O=c1cc(-c2ccccc2Cl)oc2c(NS(=O)(=O)c3cc(Cl)cc(Cl)c3O)ccc(O)c12
InChIKey: HMNLBODGLBXMJO-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 512.75, ALogP 5.63, HBA 6, HBD 3, PSA 116.84, QED 0.31
Compound (SMILES): O=c1cc(-c2ccccc2Cl)oc2c(NS(=O)(=O)c3cc(Cl)cc(Cl)c3O)ccc(O)c12
InChIKey: HMNLBODGLBXMJO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 512.75, ALogP 5.63, HBA 6, HBD 3, PSA 116.84, QED 0.31
Compound (SMILES): O=c1cc(-c2ccccc2Cl)oc2c(NS(=O)(=O)c3cc(Cl)cc(Cl)c3O)ccc(O)c12
InChIKey: HMNLBODGLBXMJO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 3398.15 nM (pChEMBL 5.46999979019165)
Descriptors: MW 512.75, ALogP 5.63, HBA 6, HBD 3, PSA 116.84, QED 0.31
Compound (SMILES): O=c1cc(-c2ccccc2Cl)oc2c(NS(=O)(=O)c3cc(Cl)cc(Cl)c3O)ccc(O)c12
InChIKey: HMNLBODGLBXMJO-UHFFFAOYSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 512.75, ALogP 5.63, HBA 6, HBD 3, PSA 116.84, QED 0.31
Compound (SMILES): O=c1cc(-c2ccccc2Cl)oc2c(NS(=O)(=O)c3cc(Cl)cc(Cl)c3O)ccc(O)c12
InChIKey: HMNLBODGLBXMJO-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 512.75, ALogP 5.63, HBA 6, HBD 3, PSA 116.84, QED 0.31
Compound (SMILES): O=c1cc(-c2ccccc2Cl)oc2c(NS(=O)(=O)c3cc(Cl)cc(Cl)c3O)ccc(O)c12
InChIKey: HMNLBODGLBXMJO-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 9180 nM (pChEMBL 5.039999961853027)
Descriptors: MW 512.75, ALogP 5.63, HBA 6, HBD 3, PSA 116.84, QED 0.31
Compound (SMILES): COCCNc1nc(NC(=O)C(C)C)nc2c1ncn2C(C)C
InChIKey: JCFUMWNNEHVMBX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant mammalian CDK5/p25 expressed in Escherichia coli
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 320.4, ALogP 2.06, HBA 7, HBD 2, PSA 93.96, QED 0.76
Compound (SMILES): COc1ccc(CNc2nc(C(=O)NCC(C)C)nc3c2ncn3C(C)C)cc1
InChIKey: GQWXZSFRDIVZQC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant mammalian CDK5/p25 expressed in Escherichia coli
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 396.5, ALogP 3.41, HBA 7, HBD 2, PSA 93.96, QED 0.61
Compound (SMILES): COc1ccc(CNc2nc(C(=O)NC(C)C)nc3c2ncn3C(C)C)cc1
InChIKey: OSJWZFZASPAQDA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant mammalian CDK5/p25 expressed in Escherichia coli
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 382.47, ALogP 3.17, HBA 7, HBD 2, PSA 93.96, QED 0.65
Compound (SMILES): CC(C)NC(=O)c1nc(NCc2ccc(Cl)cc2)c2ncn(C(C)C)c2n1
InChIKey: CKMTZEULFMASGD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant mammalian CDK5/p25 expressed in Escherichia coli
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 386.89, ALogP 3.81, HBA 6, HBD 2, PSA 84.73, QED 0.67
Compound (SMILES): COCCNc1nc(C(=O)NCC(C)C)nc2c1ncn2C(C)C
InChIKey: APKXWYGHGQKQSJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant mammalian CDK5/p25 expressed in Escherichia coli
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.42, ALogP 1.85, HBA 7, HBD 2, PSA 93.96, QED 0.72
Compound (SMILES): COCCNc1nc(C(=O)NC(C)C)nc2c1ncn2C(C)C
InChIKey: MMJDQKYVRSIWRG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant mammalian CDK5/p25 expressed in Escherichia coli
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 320.4, ALogP 1.6, HBA 7, HBD 2, PSA 93.96, QED 0.75
Compound (SMILES): O=c1cc(-c2ccccc2Cl)oc2c(NS(=O)(=O)c3cc(Cl)cc(Cl)c3O)ccc(O)c12
InChIKey: HMNLBODGLBXMJO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 512.75, ALogP 5.63, HBA 6, HBD 3, PSA 116.84, QED 0.31
Compound (SMILES): O=C(Nc1c(O)cc(O)c2c(=O)cc(-c3ccccc3Cl)oc12)c1ccccc1
InChIKey: JFCDKCMLPYSMPY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 407.81, ALogP 4.78, HBA 5, HBD 3, PSA 99.77, QED 0.34
Compound (SMILES): Cc1ccc(C(=O)Nc2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)cc1
InChIKey: GBBQBUWBDUTFCA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 421.84, ALogP 5.09, HBA 5, HBD 3, PSA 99.77, QED 0.32
Compound (SMILES): COc1ccc(C(=O)Nc2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)cc1
InChIKey: HDOFRSOUPSLNLW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 437.84, ALogP 4.79, HBA 6, HBD 3, PSA 109, QED 0.31
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccccc1C(F)(F)F
InChIKey: YAFQKXSDJFTZRD-YVMONPNESA-N
Target: c-Myc/Max (PROTEIN COMPLEX), Homo sapiens
UniProt: P01106
Assay: Inhibition of Myc-Max (unknown origin) expressed in human LNCAP cells assessed as reduction in transcriptional activity after 1 day by luciferase reporter gene assay
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 289.3, ALogP 3.19, HBA 3, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): FC(F)(F)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIKey: AGSFSCDYZMGUGS-UHFFFAOYSA-N
Target: Casein kinase 2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19139
Assay: Inhibition of Rattus norvegicus (rat) liver cytosolic CK2
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 501.72, ALogP 5.63, HBA 1, HBD 1, PSA 28.68, QED 0.37
Compound (SMILES): O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46
InChIKey: QMGVPVSNSZLJIA-FVWCLLPLSA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 beta expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 334.42, ALogP 2.09, HBA 3, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): CC(=O)Nc1nc2ccccc2n1CCN1CCCC1
InChIKey: QUJRVBCKJSMBTH-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Activity at Kir6.2/SUR1 KATP channels expressed in HEK293 cells assessed as repolarization of tolbutamide-induced membrane depolarization
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 272.35, ALogP 2.09, HBA 4, HBD 1, PSA 50.16, QED 0.93
Compound (SMILES): NC(=O)c1nc(-c2cccs2)nc(O)c1O
InChIKey: SCXAUENZKSNKQP-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 237.24, ALogP 0.72, HBA 6, HBD 3, PSA 109.33, QED 0.71
Compound (SMILES): O=C(Nc1nccs1)c1c(O)c2cc(Cl)ccc2oc1=O
InChIKey: FZNVVFXYKYPFSL-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Activity at Kir6.2/SUR1 KATP channels expressed in HEK293 cells assessed as repolarization of tolbutamide-induced membrane depolarization
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.73, ALogP 2.86, HBA 6, HBD 2, PSA 92.43, QED 0.71
Compound (SMILES): Cn1c(=N)n(CC(=O)c2cccs2)c2ccccc21
InChIKey: KGOAHDHMLCSFNQ-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Activity at Kir6.2/SUR1 KATP channels expressed in HEK293 cells assessed as repolarization of tolbutamide-induced membrane depolarization
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 271.35, ALogP 2.4, HBA 5, HBD 1, PSA 50.78, QED 0.73
Compound (SMILES): NC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: WDTQSNXGMIIUAG-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Activity at Kir6.2/SUR1 KATP channels expressed in HEK293 cells assessed as repolarization of tolbutamide-induced membrane depolarization
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.76, ALogP 2.24, HBA 3, HBD 2, PSA 89.26, QED 0.91
Compound (SMILES): OCCn1c(-c2ccc(F)cc2)cs/c1=N\c1ccc(F)cc1
InChIKey: FOJCBMFUGXGTIJ-JZJYNLBNSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Activity at Kir6.2/SUR1 KATP channels expressed in HEK293 cells assessed as repolarization of tolbutamide-induced membrane depolarization
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 332.38, ALogP 3.72, HBA 4, HBD 1, PSA 37.52, QED 0.78
Compound (SMILES): COc1ccc2nc(C(F)(F)F)c(C#N)c(N)c2c1
InChIKey: RCWHVQVJHLZELL-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Activity at Kir6.2/SUR1 KATP channels expressed in HEK293 cells assessed as repolarization of tolbutamide-induced membrane depolarization
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 267.21, ALogP 2.72, HBA 4, HBD 1, PSA 71.93, QED 0.86
Compound (SMILES): COc1ccc2[nH]c(N3CCCCC3)nc2c1
InChIKey: KLJZYJJYRWZUKI-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Activity at Kir6.2/SUR1 KATP channels expressed in HEK293 cells assessed as repolarization of tolbutamide-induced membrane depolarization
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 231.3, ALogP 2.56, HBA 3, HBD 1, PSA 41.15, QED 0.86
Compound (SMILES): O=c1[nH]cnc2ncc(-c3ccccc3)nc12
InChIKey: VGGMMAPLRYTTGG-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Activity at Kir6.2/SUR1 KATP channels expressed in HEK293 cells assessed as repolarization of tolbutamide-induced membrane depolarization
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 224.22, ALogP 1.38, HBA 4, HBD 1, PSA 71.53, QED 0.68
Compound (SMILES): N#Cc1c(-c2ccccc2)c(-c2ccccc2)n[nH]c1=O
InChIKey: PPWYWNPYONMTBG-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Activity at Kir6.2/SUR1 KATP channels expressed in HEK293 cells assessed as repolarization of tolbutamide-induced membrane depolarization
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 273.3, ALogP 2.98, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46
InChIKey: QMGVPVSNSZLJIA-FVWCLLPLSA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 beta expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 334.42, ALogP 2.09, HBA 3, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46
InChIKey: QMGVPVSNSZLJIA-FVWCLLPLSA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 beta expressed in HEK293 cells assessed as inhibition of glycine-induced current at -50mV holding potential by whole cell patch-clamp method
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 334.42, ALogP 2.09, HBA 3, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46
InChIKey: QMGVPVSNSZLJIA-FVWCLLPLSA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine receptor subunit alpha-1beta expressed in human tsA201 cells assessed as reduction in glycine-induced response by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 334.42, ALogP 2.09, HBA 3, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46
InChIKey: QMGVPVSNSZLJIA-FVWCLLPLSA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine receptor subunit alpha-1beta expressed in human tsA201 cells assessed as reduction in glycine-induced response by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 334.42, ALogP 2.09, HBA 3, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): O=c1cc(-c2ccccc2Cl)oc2c(NS(=O)(=O)c3cc(Cl)cc(Cl)c3O)ccc(O)c12
InChIKey: HMNLBODGLBXMJO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 512.75, ALogP 5.63, HBA 6, HBD 3, PSA 116.84, QED 0.31
Compound (SMILES): O=C(Nc1c(O)cc(O)c2c(=O)cc(-c3ccccc3Cl)oc12)c1ccccc1
InChIKey: JFCDKCMLPYSMPY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 407.81, ALogP 4.78, HBA 5, HBD 3, PSA 99.77, QED 0.34
Compound (SMILES): Cc1ccc(C(=O)Nc2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)cc1
InChIKey: GBBQBUWBDUTFCA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 421.84, ALogP 5.09, HBA 5, HBD 3, PSA 99.77, QED 0.32
Compound (SMILES): COc1ccc(C(=O)Nc2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)cc1
InChIKey: HDOFRSOUPSLNLW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 437.84, ALogP 4.79, HBA 6, HBD 3, PSA 109, QED 0.31
Compound (SMILES): CN(C)c1ccc(C#Cc2ccc(OCCOCCO)cc2)cc1
InChIKey: RNDNNAXGYINXKO-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from human beta amyloid plaque in brain homogenates
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 325.41, ALogP 2.54, HBA 4, HBD 1, PSA 41.93, QED 0.63
Compound (SMILES): Nc1ccc(C#Cc2ccc(OCCOCCOCCF)cc2)cc1
InChIKey: NVTVZSUGMUHIIB-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from human beta amyloid plaque in brain homogenates
Measurement: Ki = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 343.4, ALogP 3.05, HBA 4, HBD 1, PSA 53.71, QED 0.43
Compound (SMILES): Oc1ccc(/C=C/c2cnc(OCCOCCOCCF)c(Br)c2)cc1
InChIKey: WKZBLERDEQCQJQ-OWOJBTEDSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [15I]IMPY from Abeta peptide plaques in Alzheimer's disease patient brain
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 426.28, ALogP 4.1, HBA 5, HBD 1, PSA 60.81, QED 0.55
Compound (SMILES): CN(C)c1ccc(/C=C/c2cnc(OCCOCCOCCF)c(I)c2)cc1
InChIKey: QJJDEUQQBSJKPO-ONEGZZNKSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [15I]IMPY from Abeta peptide plaques in Alzheimer's disease patient brain
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 500.35, ALogP 4.3, HBA 5, HBD 0, PSA 43.82, QED 0.32
Compound (SMILES): NC(Cc1c(O)noc1-c1nnn(Cc2ccccc2)n1)C(=O)O
InChIKey: ZNMNDDBPIVAUGG-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Displacement of [3H]AMPA from rat recombinant GluR1 expressed in Sf9 cells
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 330.3, ALogP 0.04, HBA 9, HBD 3, PSA 153.18, QED 0.57
Compound (SMILES): CCCNC(=O)c1cc(C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NC(C)C)C(C)C)cc(N(C)S(C)(=O)=O)c1
InChIKey: ASDUQZMMSYNGOP-FBZFJNBBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant memapsin 2
Measurement: Ki = 52.5 nM (pChEMBL 7.28000020980835)
Descriptors: MW 639.86, ALogP 2.42, HBA 7, HBD 5, PSA 174.01, QED 0.17
Compound (SMILES): Cc1nc(CNC(=O)c2cc(C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NC(C)C)C(C)C)cc(N(C)S(C)(=O)=O)c2)c(C)o1
InChIKey: HVXRCOUKAWTMKX-CXVOGFMYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of recombinant memapsin 1
Measurement: Ki = 556 nM (pChEMBL 6.25)
Descriptors: MW 706.91, ALogP 2.81, HBA 9, HBD 5, PSA 200.04, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc(C(=O)NCc2ccccc2)cc(N(C)S(C)(=O)=O)c1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NC(C)C)C(C)C
InChIKey: VBTSWTACQXLTDG-MOBIUZRASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant memapsin 2
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 687.9, ALogP 3.21, HBA 7, HBD 5, PSA 174.01, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NC(C)C)C(C)C
InChIKey: BJOCXJJVELLFKM-LLWRDSBASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant memapsin 2
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 701.93, ALogP 3.77, HBA 7, HBD 5, PSA 174.01, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc(C(=O)N[C@@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NC(C)C)C(C)C
InChIKey: BJOCXJJVELLFKM-WXRFDULFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant memapsin 2
Measurement: Ki = 315 nM (pChEMBL 6.5)
Descriptors: MW 701.93, ALogP 3.77, HBA 7, HBD 5, PSA 174.01, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc(C(=O)N[C@H](CO)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NC(C)C)C(C)C
InChIKey: GUIKWSZIYUANFW-KKESWQSKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant memapsin 2
Measurement: Ki = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 717.93, ALogP 2.74, HBA 8, HBD 6, PSA 194.24, QED 0.14
Compound (SMILES): CNc1ccc(C#Cc2ccc(OCCOCCOCCF)cc2)cc1
InChIKey: ZPLMXEYKAUEZGH-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from human beta amyloid plaque in brain homogenates
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 357.43, ALogP 3.51, HBA 4, HBD 1, PSA 39.72, QED 0.52
Compound (SMILES): CN(C)c1ccc(C#Cc2ccc(OCCOCCOCCF)cc2)cc1
InChIKey: ZMYUQRAOSKIKIT-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from human beta amyloid plaque in brain homogenates
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 371.45, ALogP 3.53, HBA 4, HBD 0, PSA 30.93, QED 0.47
Compound (SMILES): CNc1ccc(/C=C/c2cnc(OCCOCCOCCF)c(I)c2)cc1
InChIKey: MNFDEPKQRJFBNO-NSCUHMNNSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [15I]IMPY from Abeta peptide plaques in Alzheimer's disease patient brain
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 486.33, ALogP 4.28, HBA 5, HBD 1, PSA 52.61, QED 0.36
Compound (SMILES): Oc1ccc(/C=C/c2cnc(OCCOCCOCCF)c(I)c2)cc1
InChIKey: LZDGOLGBOOPIBJ-OWOJBTEDSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [15I]IMPY from Abeta peptide plaques in Alzheimer's disease patient brain
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 473.28, ALogP 3.94, HBA 5, HBD 1, PSA 60.81, QED 0.4
Compound (SMILES): CCCNC(=O)c1cccc(C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NC(C)C)C(C)C)c1
InChIKey: WXXWGBAVXVRCBV-OCFYOKIWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant memapsin 2
Measurement: Ki = 788 nM (pChEMBL 6.099999904632568)
Descriptors: MW 532.73, ALogP 3.02, HBA 5, HBD 5, PSA 136.63, QED 0.24
Compound (SMILES): Cc1nc(C(C)NC(=O)c2cc(C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NC(C)C)C(C)C)cc(N(C)S(C)(=O)=O)c2)c(C)o1
InChIKey: RRHAZHLISKDKSA-QEOYOADQSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of recombinant memapsin 1
Measurement: Ki = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 720.93, ALogP 3.38, HBA 9, HBD 5, PSA 200.04, QED 0.16
Compound (SMILES): Oc1ccc(C#Cc2ccc(OCCOCCOCCF)cc2)cc1
InChIKey: LDKXTBFNBYFURI-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from human beta amyloid plaque in brain homogenates
Measurement: Ki = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 344.38, ALogP 3.17, HBA 4, HBD 1, PSA 47.92, QED 0.56
Compound (SMILES): Nc1ccc(C#Cc2ccc(OCCOCCOCCO)cc2)cc1
InChIKey: LYZYLYXIXRTVLV-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from human beta amyloid plaque in brain homogenates
Measurement: Ki = 67.58 nM (pChEMBL 7.170000076293945)
Descriptors: MW 341.41, ALogP 2.07, HBA 5, HBD 2, PSA 73.94, QED 0.41
Compound (SMILES): CN(C)c1ccc(/C=C/c2cnc(OCCO)c(Br)c2)cc1
InChIKey: YSVRVEOTDJVOHH-ONEGZZNKSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [15I]IMPY from Abeta peptide plaques in Alzheimer's disease patient brain
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 363.25, ALogP 3.45, HBA 4, HBD 1, PSA 45.59, QED 0.85
Compound (SMILES): CNc1ccc(/C=C/c2cnc(OCCO)c(Br)c2)cc1
InChIKey: CZPPLLOOHKAHJI-NSCUHMNNSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [15I]IMPY from Abeta peptide plaques in Alzheimer's disease patient brain
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 349.23, ALogP 3.43, HBA 4, HBD 2, PSA 54.38, QED 0.84
Compound (SMILES): OCCOc1ncc(/C=C/c2ccc(O)cc2)cc1I
InChIKey: PAVMZGIZGZHTCN-OWOJBTEDSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [15I]IMPY from Abeta peptide plaques in Alzheimer's disease patient brain
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 383.19, ALogP 2.93, HBA 4, HBD 2, PSA 62.58, QED 0.78
Compound (SMILES): CS[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(NC(C)=O)cc1)NC(=O)[C@H](Cc1ccc(NC(C)=O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(N)=O
InChIKey: MNOHGPTZCIGJAF-SLOMUXTRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in HEK293 cells assessed as inhibition of GnRH-induced luciferase response by reporter gene assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1565.31
Compound (SMILES): O=C(Nc1cccc2ccccc12)c1ccc(Br)o1
InChIKey: VGONJXTWHVKZHB-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.15, ALogP 4.45, HBA 2, HBD 1, PSA 42.24, QED 0.76
Compound (SMILES): CNc1ccc(C#Cc2ccc(OCCOCCOCCO)cc2)cc1
InChIKey: XZINIAUJFACUNO-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from human beta amyloid plaque in brain homogenates
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 355.43, ALogP 2.53, HBA 5, HBD 2, PSA 59.95, QED 0.51
Compound (SMILES): CN(C)c1ccc(C#Cc2ccc(OCCOCCOCCO)cc2)cc1
InChIKey: QQTUGQZSKNIMIN-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from human beta amyloid plaque in brain homogenates
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 369.46, ALogP 2.56, HBA 5, HBD 1, PSA 51.16, QED 0.52
Compound (SMILES): CN(C)c1ccc(/C=C/c2cnc(OCCO)c(I)c2)cc1
InChIKey: WPWFHGOKCHAUPZ-ONEGZZNKSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [15I]IMPY from Abeta peptide plaques in Alzheimer's disease patient brain
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 410.25, ALogP 3.29, HBA 4, HBD 1, PSA 45.59, QED 0.74
Compound (SMILES): CNc1ccc(/C=C/c2cnc(OCCO)c(I)c2)cc1
InChIKey: WFNZNUJABVVFBV-NSCUHMNNSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [15I]IMPY from Abeta peptide plaques in Alzheimer's disease patient brain
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 396.23, ALogP 3.27, HBA 4, HBD 2, PSA 54.38, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)[S+](C)[O-])cc1
InChIKey: SELUBVJEWYERMJ-DDPYUAONSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in HEK293 cells assessed as inhibition of GnRH-induced luciferase response by reporter gene assay
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 1581.31
Compound (SMILES): CS[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(NC(C)=O)cc1)NC(=O)[C@H](Cc1ccc(NC(C)=O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(N)=O
InChIKey: MNOHGPTZCIGJAF-NNRJBHNWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in HEK293 cells assessed as inhibition of GnRH-induced luciferase response by reporter gene assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 1565.31
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(N)=O)[S+](C)[O-])cc1
InChIKey: SELUBVJEWYERMJ-PGGNZVFSSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in HEK293 cells assessed as inhibition of GnRH-induced luciferase response by reporter gene assay
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 1581.31
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](SC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: JPMOBCPTBLZEAW-RKSVTEAUSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in HEK293 cells assessed as inhibition of GnRH-induced luciferase response by reporter gene assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1531.25
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)[S+]([O-])C(C)C)cc1
InChIKey: KYASUQFVWOOHIK-WEDCXYFKSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in HEK293 cells assessed as inhibition of GnRH-induced luciferase response by reporter gene assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1547.24
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)S(=O)(=O)C(C)C)cc1
InChIKey: FVPKWKBSMZRQEW-RKSVTEAUSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in HEK293 cells assessed as inhibition of GnRH-induced luciferase response by reporter gene assay
Measurement: IC50 = 3815 nM (pChEMBL 5.420000076293945)
Descriptors: MW 1563.24
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@H](SC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: JPMOBCPTBLZEAW-YSZAJMORSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in HEK293 cells assessed as inhibition of GnRH-induced luciferase response by reporter gene assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 1531.25
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)[S+]([O-])C(C)C)cc1
InChIKey: KYASUQFVWOOHIK-JKWOHFGQSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in HEK293 cells assessed as inhibition of GnRH-induced luciferase response by reporter gene assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 1547.24
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)S(=O)(=O)C(C)C)cc1
InChIKey: FVPKWKBSMZRQEW-YSZAJMORSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in HEK293 cells assessed as inhibition of GnRH-induced luciferase response by reporter gene assay
Measurement: IC50 = 2004 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1563.24
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(NC(=O)c3ccco3)c(NC(=O)c3ccco3)c2)cc1)c1ccco1
InChIKey: WYLBFGSFUXMEGS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Aggregate based-inhibition of Escherichia coli AmpC beta lactamase using stringent assay conditions in presence of 0.01% Triton X-100 detergent
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 497.46, ALogP 6.01, HBA 7, HBD 3, PSA 135.95, QED 0.24
Compound (SMILES): COc1c(F)c(F)c(C(=O)Nc2ccc(NC(=O)c3ccco3)cc2)c(F)c1F
InChIKey: KVUNDLUZGWMUCN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Aggregate based-inhibition of Escherichia coli AmpC beta lactamase using stringent assay conditions in presence of 0.01% Triton X-100 detergent
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 408.31, ALogP 4.35, HBA 4, HBD 2, PSA 80.57, QED 0.49
Compound (SMILES): c1cnc2[nH]ccc2c1
InChIKey: MVXVYAKCVDQRLW-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 expressed in Escherichia coli or baculovirus-infected insect cells by scintillation proximity assay
Measurement: IC50 > 400000 nM (pChEMBL 3.3980000019073486)
Descriptors: MW 118.14, ALogP 1.56, HBA 1, HBD 1, PSA 28.68, QED 0.56
Compound (SMILES): CNCc1ccc(-c2ncnc3[nH]cnc23)cc1
InChIKey: VRGSDHJXBVCQEL-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 239.28, ALogP 1.74, HBA 4, HBD 2, PSA 66.49, QED 0.73
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc(C2CCCCN2)nc(O)c1O
InChIKey: LQEBEYDXCBIMKY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase strand transfer activity
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 346.36, ALogP 1.77, HBA 6, HBD 4, PSA 107.37, QED 0.67
Compound (SMILES): Cc1cccc(OCC(=O)Nc2cccc(-c3nnc(-c4ccccc4)o3)c2)c1C
InChIKey: FWJQPBJLSCVNSU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Aggregate based-inhibition of Escherichia coli AmpC beta lactamase using stringent assay conditions in presence of 0.01% Triton X-100 detergent
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 399.45, ALogP 5.04, HBA 5, HBD 1, PSA 77.25, QED 0.49
Compound (SMILES): CNCc1cccc(-c2ncnc3[nH]cnc23)c1
InChIKey: YDLUXFXOCJCIRO-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 239.28, ALogP 1.74, HBA 4, HBD 2, PSA 66.49, QED 0.73
Compound (SMILES): NCCc1ccc(-c2ncnc3[nH]cnc23)cc1
InChIKey: AOXVRIHLGDJGQV-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 239.28, ALogP 1.52, HBA 4, HBD 2, PSA 80.48, QED 0.73
Compound (SMILES): NCCc1cccc(-c2ncnc3[nH]cnc23)c1
InChIKey: QYNRJWIXMLJYAG-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 239.28, ALogP 1.52, HBA 4, HBD 2, PSA 80.48, QED 0.73
Compound (SMILES): NC(c1ccccc1)c1ccc(-c2ncnc3[nH]cnc23)cc1
InChIKey: CWHMAWBXRCDOEB-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 301.35, ALogP 3.07, HBA 4, HBD 2, PSA 80.48, QED 0.61
Compound (SMILES): C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: YLRFCQOZQXIBAB-RBZZARIASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 336.45, ALogP 3.33, HBA 3, HBD 2, PSA 57.53, QED 0.71
Compound (SMILES): CCC1CCNc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc21
InChIKey: SZPPQFARTYXRKU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity against Human Androgen receptor expressed in CV-1 cells
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 296.29, ALogP 3.86, HBA 2, HBD 2, PSA 44.89, QED 0.84
Compound (SMILES): Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O
InChIKey: ZSBOMTDTBDDKMP-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 by fluorimetry
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 339.4, ALogP 0.39, HBA 7, HBD 1, PSA 97.05, QED 0.87
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OCCN3
InChIKey: HCKPGGWJHITMIS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.21, ALogP 2.35, HBA 3, HBD 2, PSA 54.12, QED 0.77
Compound (SMILES): CN1CCOc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc21
InChIKey: KTEIFNFDVGVKDC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 284.24, ALogP 2.38, HBA 3, HBD 1, PSA 45.33, QED 0.81
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)NC1CC(=O)NCCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2Cc3ccccc3N(C2)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: MHFMUYCJCSUWNC-BKIWGLARSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDPalphaMSH from human cloned melanocortin receptor 1b expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 991.16, ALogP 1.07, HBA 10, HBD 9, PSA 302.78, QED 0.1
Compound (SMILES): CCN1CCOc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc21
InChIKey: RZXFACZHKGAOSC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 298.26, ALogP 2.77, HBA 3, HBD 1, PSA 45.33, QED 0.88
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: NPFHMLKIPLUNCB-CQPWUTEUSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDPalphaMSH from human cloned melanocortin receptor 1b expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 971.17, ALogP 0.93, HBA 10, HBD 10, PSA 311.57, QED 0.12
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCC)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: YJSCYTGISHMZRZ-YARXSHIWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDPalphaMSH from human cloned melanocortin receptor 1b expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 931.11, ALogP 0.15, HBA 10, HBD 10, PSA 311.57, QED 0.1
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: PCGQXGZEUOKRTI-UFBDBFPOSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDPalphaMSH from human cloned melanocortin receptor 1b expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 946.08, ALogP -1.77, HBA 11, HBD 11, PSA 354.66, QED 0.09
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: WHBPPOWTUUXTPO-UFBDBFPOSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDPalphaMSH from human cloned melanocortin receptor 1b expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 947.06, ALogP -1.17, HBA 11, HBD 11, PSA 348.87, QED 0.09