lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](c1ccccc1)[C@H](NC(=O)C(C)(C)O)C(=O)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: CGMWWRBYQTVZEX-WVFSVQOHSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET in presence of 1% mouse serum albumin
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 503.43, ALogP 4.59, HBA 4, HBD 3, PSA 98.32, QED 0.46
Compound (SMILES): Cn1cc(-c2ccc(C[C@H](NC(=O)C(C)(C)N)C(=O)N3CCC[C@H]3c3nc4cc(Cl)c(Cl)cc4[nH]3)cc2)ccc1=O
InChIKey: VHXSUBQZTPVJFL-DQEYMECFSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET in presence of 1% mouse serum albumin
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 595.53, ALogP 4.36, HBA 6, HBD 3, PSA 126.11, QED 0.29
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(=O)C[C@@H]21
InChIKey: YHIZWEDKQCYPIV-HZPDHXFCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse spleen CB2 receptor
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 316.44, ALogP 4.75, HBA 3, HBD 1, PSA 46.53, QED 0.82
Compound (SMILES): CN1CCN(C2Cc3ccccc3Sc3ccc(-c4ccnn4C)cc32)CC1
InChIKey: AJESKKMIWNWSBT-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Displacement of [3H]prozosin from hamster cloned alpha-1b receptor
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 390.56, ALogP 4.08, HBA 5, HBD 0, PSA 24.3, QED 0.66
Compound (SMILES): CN1CCN(C2Cc3ccccc3Sc3ccc(-c4ccn(C)n4)cc32)CC1
InChIKey: WASDQAJQWQDOQW-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Displacement of [3H]prozosin from hamster cloned alpha-1b receptor
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 390.56, ALogP 4.08, HBA 5, HBD 0, PSA 24.3, QED 0.66
Compound (SMILES): CC1C(C#N)=C(N)OC2=C1C(=O)CC(c1cccc3ccccc13)C2
InChIKey: XZQMHUGTNOOYFX-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 expressed in HEK293 cells by [3H]D-Asp uptake assay
Measurement: IC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 330.39, ALogP 3.9, HBA 4, HBD 1, PSA 76.11, QED 0.86
Compound (SMILES): CC(C)(N)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1)C(C)(C)c1ccccc1
InChIKey: WDGSYZWWICDLPA-LEWJYISDSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET in presence of 1% mouse serum albumin
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 516.47, ALogP 4.73, HBA 4, HBD 3, PSA 104.11, QED 0.44
Compound (SMILES): Cc1ccc(CNCC2(F)CCN(C(=O)c3csc4ccccc34)CC2)nc1
InChIKey: TXTILBTZVJQWSG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P50129
Assay: Displacement of [3H]Ketanserin from 5-HT2 receptor in pig cortex membranes
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 397.52, ALogP 4.34, HBA 4, HBD 1, PSA 45.23, QED 0.7
Compound (SMILES): CCCC/C=C\C1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CCC(=O)C[C@@H]32)CCCC1
InChIKey: ILUXBVCBNGUPEC-WLEBJDBUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse spleen CB2 receptor
Measurement: Ki = 5.25 nM (pChEMBL 8.279999732971191)
Descriptors: MW 396.57, ALogP 6.57, HBA 3, HBD 1, PSA 46.53, QED 0.45
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CCC(=O)C[C@@H]32)CCCC1
InChIKey: OGEWEAZPOMIFJZ-NHCUHLMSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse spleen CB2 receptor
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 398.59, ALogP 6.8, HBA 3, HBD 1, PSA 46.53, QED 0.54
Compound (SMILES): NC(=O)c1cc(-c2ccncc2)[nH]c1-c1ccccc1
InChIKey: YWWBPTREUNINAH-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 263.3, ALogP 2.84, HBA 2, HBD 2, PSA 71.77, QED 0.76
Compound (SMILES): CCCC(=O)c1cc2c(cn1)[nH]c1ccc(F)cc12
InChIKey: JYQBFIUGGKNLDH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 256.28, ALogP 3.84, HBA 2, HBD 1, PSA 45.75, QED 0.72
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(C#Cc3ccc4[nH]c5cnc(C(=O)OC(C)(C)C)cc5c4c3)cc12
InChIKey: XJCSIGHRPMXCCH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 558.64, ALogP 7.06, HBA 6, HBD 2, PSA 109.96, QED 0.17
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(C#CC#Cc3ccc4[nH]c5cnc(C(=O)OC(C)(C)C)cc5c4c3)cc12
InChIKey: PRAPAJSGMGWZLK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 1059 nM (pChEMBL 5.96999979019165)
Descriptors: MW 582.66, ALogP 7.06, HBA 6, HBD 2, PSA 109.96, QED 0.17
Compound (SMILES): CCC(C)OC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: HRNSOLSYHZMSCD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 268.32, ALogP 3.67, HBA 3, HBD 1, PSA 54.98, QED 0.74
Compound (SMILES): NC(=S)NN=C1c2cc(Br)ccc2-c2ccc(Br)cc21
InChIKey: UEANXDHFIYOFTD-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B after 5 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.12, ALogP 3.78, HBA 2, HBD 2, PSA 50.41, QED 0.47
Compound (SMILES): CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3C(=O)NCC(C)c3ccccc3)C2=O)C(=O)c2cc(O)c(O)c(C(=O)NCC(C)c3ccccc3)c2C1=O
InChIKey: BBLHWQAOYOUAEN-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of F-BakBH3 from Bcl-2 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 728.75, ALogP 5.67, HBA 10, HBD 6, PSA 207.4, QED 0.12
Compound (SMILES): CCc1ccc(CCNC(=O)c2c(O)c(O)cc3c2C(=O)C(C)=C(C2=C(C)C(=O)c4c(cc(O)c(O)c4C(=O)NCCc4ccc(CC)cc4)C2=O)C3=O)cc1
InChIKey: UVTWLAHKJHMFIG-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of F-BakBH3 from Bcl-2 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 756.81, ALogP 5.67, HBA 10, HBD 6, PSA 207.4, QED 0.1
Compound (SMILES): CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3C(=O)Cc3ccccc3)C2=O)C(=O)c2cc(O)c(O)c(C(=O)Cc3ccccc3)c2C1=O
InChIKey: OHKXGNXMEYEFDZ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of F-BakBH3 from Bcl-2 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 642.62, ALogP 5.45, HBA 10, HBD 4, PSA 183.34, QED 0.15
Compound (SMILES): CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3CC3CCCC3)C2=O)C(=O)c2cc(O)c(O)c(CC3CCCC3)c2C1=O
InChIKey: HOTDRIDPCXQAET-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of F-BakBH3 from Bcl-2 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 570.64, ALogP 6.07, HBA 8, HBD 4, PSA 149.2, QED 0.32
Compound (SMILES): CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3CCC3CCCCC3)C2=O)C(=O)c2cc(O)c(O)c(CCC3CCCCC3)c2C1=O
InChIKey: CNRDVELNWXCONS-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of F-BakBH3 from Bcl-2 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 6730 nM (pChEMBL 5.170000076293945)
Descriptors: MW 626.75, ALogP 7.63, HBA 8, HBD 4, PSA 149.2, QED 0.23
Compound (SMILES): CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3CCc3ccccc3)C2=O)C(=O)c2cc(O)c(O)c(CCc3ccccc3)c2C1=O
InChIKey: IVBKZDLBSIWCDU-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of F-BakBH3 from Bcl-2 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 614.65, ALogP 6.17, HBA 8, HBD 4, PSA 149.2, QED 0.18
Compound (SMILES): CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3CCc3ccc(C)cc3)C2=O)C(=O)c2cc(O)c(O)c(CCc3ccc(C)cc3)c2C1=O
InChIKey: KPHBSOQOTONLSS-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of F-BakBH3 from Bcl-2 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 642.7, ALogP 6.79, HBA 8, HBD 4, PSA 149.2, QED 0.16
Compound (SMILES): CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3CCCc3ccccc3)C2=O)C(=O)c2cc(O)c(O)c(CCCc3ccccc3)c2C1=O
InChIKey: UHLVJEYCYRBSHE-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of F-BakBH3 from Bcl-2 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 642.7, ALogP 6.95, HBA 8, HBD 4, PSA 149.2, QED 0.14
Compound (SMILES): NC(=O)c1sc2nc(-c3cccnc3)ccc2c1N
InChIKey: RJLFGYICIMYMGX-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 270.32, ALogP 2.04, HBA 5, HBD 2, PSA 94.89, QED 0.74
Compound (SMILES): NC(=O)c1sc2nc(-c3ccco3)ccc2c1N
InChIKey: AUWNCJRMQWENSU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 259.29, ALogP 2.24, HBA 5, HBD 2, PSA 95.14, QED 0.74
Compound (SMILES): O=C(c1cnc2ccccc2n1)N1CCCC1
InChIKey: FDCPAQAXVQGRNP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist activity at 5HT3 receptor in guinea pig ileum longitudinal muscle myenteric plexus assessed as inhibition of 2-methyl-5-HT-induced contraction
Measurement: Kd = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 227.27, ALogP 1.87, HBA 3, HBD 0, PSA 46.09, QED 0.75
Compound (SMILES): CC/C=C/C=C/Oc1cc2c(cn1)[nH]c1ccccc12
InChIKey: PUUXLLSHSWLAML-YZQQHVNFSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 818 nM (pChEMBL 6.090000152587891)
Descriptors: MW 264.33, ALogP 4.57, HBA 2, HBD 1, PSA 37.91, QED 0.55
Compound (SMILES): Br.CC(=N)NC(c1ccccc1)C(C)C
InChIKey: IPZURMCERXIJGV-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat brain nNOS assessed as nitric oxide mediated oxidation of oxyhemoglobin to methemoglobin
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 190.29, ALogP 2.97, HBA 1, HBD 2, PSA 35.88, QED 0.56
Compound (SMILES): Br.CC(=N)NC(c1ccccc1)c1ccccc1
InChIKey: SCBRUNBFSUXITM-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse macrophage iNOS assessed as nitric oxide mediated oxidation of oxyhemoglobin to methemoglobin
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 224.31, ALogP 3.36, HBA 1, HBD 2, PSA 35.88, QED 0.61
Compound (SMILES): COc1cccc(CNC(C)=N)c1.Cl
InChIKey: KAHXLIVOQBJXSB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat brain nNOS assessed as nitric oxide mediated oxidation of oxyhemoglobin to methemoglobin
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 178.24, ALogP 1.78, HBA 2, HBD 2, PSA 45.11, QED 0.55
Compound (SMILES): CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3Cc3ccccc3)C2=O)C(=O)c2cc(O)c(O)c(Cc3ccccc3)c2C1=O
InChIKey: IEJPMWKHSOLTHK-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of F-BakBH3 from Bcl-2 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 586.6, ALogP 5.78, HBA 8, HBD 4, PSA 149.2, QED 0.22
Compound (SMILES): CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3Cc3ccc(Cl)cc3)C2=O)C(=O)c2cc(O)c(O)c(Cc3ccc(Cl)cc3)c2C1=O
InChIKey: GKDOLFRTQJYSLY-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of F-BakBH3 from Bcl-2 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 655.49, ALogP 7.09, HBA 8, HBD 4, PSA 149.2, QED 0.17
Compound (SMILES): Cc1n[nH]cc1-c1ccnc(NC2CCCC2)n1
InChIKey: YMRCYWPBGGJWQL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/cyclin B after 2 hrs by IMAP-FP assay
Measurement: IC50 = 2722 nM (pChEMBL 5.570000171661377)
Descriptors: MW 243.31, ALogP 2.53, HBA 4, HBD 2, PSA 66.49, QED 0.87
Compound (SMILES): Cc1n[nH]cc1-c1ccnc(NC2CCCCC2)n1
InChIKey: DCWCMCDCSBJJQE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/cyclin B after 2 hrs by IMAP-FP assay
Measurement: IC50 = 3303 nM (pChEMBL 5.480000019073486)
Descriptors: MW 257.34, ALogP 2.92, HBA 4, HBD 2, PSA 66.49, QED 0.89
Compound (SMILES): O=C(/C=C/c1ccco1)c1ccc(F)cc1
InChIKey: BGWADTFLQQUACM-BQYQJAHWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline by fluorometric method
Measurement: IC50 = 41800 nM (pChEMBL 4.380000114440918)
Descriptors: MW 216.21, ALogP 3.31, HBA 2, HBD 0, PSA 30.21, QED 0.58
Compound (SMILES): O=C(OC1C2CC3CC(C2)CC1C3)N1CCCCC1
InChIKey: VAQVMFMOXWTAGF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11betaHSD1 in human platelet assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 263.38, ALogP 3.43, HBA 2, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): NCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: YRTJBUGCGGXTRV-PMERELPUSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at alpha3beta4 nAChR (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced channel activation at -100 mV holding potential treated for 1 min by two electrode voltage-clamp assay
Measurement: IC50 = 2.83 nM (pChEMBL 8.550000190734863)
Descriptors: MW 535.78, ALogP 4.24, HBA 5, HBD 5, PSA 108.28, QED 0.18
Compound (SMILES): NCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)Cc1cccc2ccccc12
InChIKey: BKXZRLFPGYWHTM-LJAQVGFWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at alpha3beta4 nAChR (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced channel activation at -100 mV holding potential treated for 1 min by two electrode voltage-clamp assay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 523.77, ALogP 3.65, HBA 5, HBD 5, PSA 108.28, QED 0.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cccc(C(=O)N2CCC(CN)CC2)c1
InChIKey: HXLQLJFWNKMGET-NVLPUFGLSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 expressed in CHO cells assessed as induction of intracellular calcium release measured for 300 secs by Fluo-3 AM dye-based fluorescence assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 608.78, ALogP 3.4, HBA 7, HBD 4, PSA 159.66, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCC(C(=O)N2CCC(CN)CC2)CC1
InChIKey: BGUZNKWHYVIOKM-NOOLENRPSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 receptor in human HT-29 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 586.78, ALogP 2.71, HBA 7, HBD 3, PSA 150.87, QED 0.36
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)Nc1ccc(C(=O)N2CCC(CN)CC2)cc1
InChIKey: XEHDNUAZHGCRFS-PTJQVGQKSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 receptor in human HT-29 cells assessed as induction of intracellular calcium release
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 594.76, ALogP 3.72, HBA 7, HBD 4, PSA 159.66, QED 0.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)Nc1ccc(CC(=O)N2CCC(CN)CC2)cc1
InChIKey: SUTVCQKAKUHGLH-NBTVYNQOSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 receptor in human HT-29 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 608.78, ALogP 3.65, HBA 7, HBD 4, PSA 159.66, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1ccc(C(=O)N2CCC(CN)CC2)cc1
InChIKey: YPCZXKXNUAMVPU-NVLPUFGLSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 receptor in human HT-29 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 608.78, ALogP 3.4, HBA 7, HBD 4, PSA 159.66, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)Nc1cccc(C(=O)N2CCC(CN)CC2)c1
InChIKey: JNVWQTNIDLAFGO-PTJQVGQKSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 receptor in human HT-29 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 594.76, ALogP 3.72, HBA 7, HBD 4, PSA 159.66, QED 0.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCCCC1C(=O)N1CCC(CN)CC1
InChIKey: HCWCVFOWRLDSMC-DNRLNLDBSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 receptor in human HT-29 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 586.78, ALogP 2.85, HBA 7, HBD 3, PSA 150.87, QED 0.36
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CC(=O)N2C(C1)SCC2C(=O)N1CCC(CN)CC1
InChIKey: DHVZCPVEXQADNW-DDMDPKJZSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 receptor in human HT-29 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 659.85, ALogP 1.58, HBA 9, HBD 3, PSA 171.18, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NC1CCN([C@@H](CC(C)C)C(=O)N2CCC(CN)CC2)C1=O
InChIKey: QCKIXSSTLJKSFU-MNHHTFQUSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 receptor in human HT-29 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 671.88, ALogP 2.6, HBA 8, HBD 4, PSA 179.97, QED 0.22
Compound (SMILES): CC[C@@H](C)OC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: HRNSOLSYHZMSCD-SNVBAGLBSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 268.32, ALogP 3.67, HBA 3, HBD 1, PSA 54.98, QED 0.74
Compound (SMILES): CC[C@H](C)OC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: HRNSOLSYHZMSCD-JTQLQIEISA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 268.32, ALogP 3.67, HBA 3, HBD 1, PSA 54.98, QED 0.74
Compound (SMILES): Cc1nccn1Cc1ccccc1
InChIKey: FBHPRUXJQNWTEW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat brain nNOS assessed as nitric oxide mediated oxidation of oxyhemoglobin to methemoglobin
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 172.23, ALogP 2.24, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): Cc1nccn1C(C)c1ccccc1
InChIKey: CILDGVODBJAMGO-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat brain nNOS assessed as nitric oxide mediated oxidation of oxyhemoglobin to methemoglobin
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 186.26, ALogP 2.8, HBA 2, HBD 0, PSA 17.82, QED 0.7
Compound (SMILES): Cc1nccn1Cc1ccncc1
InChIKey: MNSNMTASPOHKEI-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat brain nNOS assessed as nitric oxide mediated oxidation of oxyhemoglobin to methemoglobin
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 173.22, ALogP 1.63, HBA 3, HBD 0, PSA 30.71, QED 0.69
Compound (SMILES): OC1C2CC3CC(C2)CC1C3
InChIKey: FOWDOWQYRZXQDP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 152.24, ALogP 1.8, HBA 1, HBD 1, PSA 20.23, QED 0.56
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CCc2ccccc2)NC(=O)c2cnc(C)cn2)cc1
InChIKey: ORAVQZCTZZMRFE-IGMOWHQGSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteasome beta2 subunit in human erythrocytes using Ac-KQL-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 724.91, ALogP 5.38, HBA 6, HBD 4, PSA 142.18, QED 0.1
Compound (SMILES): O=C(O)c1nc(-c2cccc(F)c2)[nH]c1C(=O)O
InChIKey: NHZNPJYDBNMLLJ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to Pin1 by isothermal calorimetry
Measurement: Kd = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 250.19, ALogP 1.61, HBA 3, HBD 3, PSA 103.28, QED 0.77
Compound (SMILES): O=C1C(Cl)=C(NCCO)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: ZANYMBSKGFGGCY-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal FITC BH3 peptide binding to GST-tagged Bfl1 by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 335.57, ALogP 1.9, HBA 4, HBD 2, PSA 69.64, QED 0.82
Compound (SMILES): CN(C)C1=C(Cl)C(=O)N(c2ccc(Cl)c(Cl)c2)C1=O
InChIKey: UJVSRUOVYSHYAG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 319.58, ALogP 2.88, HBA 3, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): Nc1cccc(-c2nc3cc4ccccc4cc3[nH]2)c1
InChIKey: AQDKTHFYGXJVBN-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human PRMT-1 using biotinylated-histone H4 as substrate after 1 hr by DELFIA
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 259.31, ALogP 3.97, HBA 2, HBD 2, PSA 54.7, QED 0.51
Compound (SMILES): CC(C)CC(=O)/C=C1\Nc2cc(Cl)ccc2OC1=O
InChIKey: HLCCIVYFAKRNRO-GHXNOFRVSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 279.72, ALogP 3.17, HBA 4, HBD 1, PSA 55.4, QED 0.52
Compound (SMILES): CC(C)N(C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)O)c2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1
InChIKey: CABBMMXFOOZVMS-PMERELPUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor expressed in CHO cells assessed as induction of calcium release by FLIPR assay
Measurement: EC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 605.65, ALogP 5.03, HBA 5, HBD 3, PSA 139.36, QED 0.24
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: UBNMGTSDHSQBEL-PMERELPUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor assessed as increase in CCK8-induced calcium release incubated in dark for 30 mins followed by light incubation for 30 mins measured by FLIPR assay
Measurement: EC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 594.72, ALogP 6.53, HBA 5, HBD 1, PSA 87.12, QED 0.22
Compound (SMILES): CC(C)N(C(=O)CN1C(=O)C(Nc2cccc(C(=O)O)c2)c2nnc(-c3ccccc3)n2-c2ccccc21)c1ccccc1
InChIKey: NDYDWAHMAKSSPE-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor expressed in CHO cells assessed as induction of calcium release by FLIPR assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 586.65, ALogP 5.57, HBA 7, HBD 2, PSA 120.66, QED 0.24
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)C(Nc2cccc(C(=O)O)c2)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: RQXKSSUCNKSXAB-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor expressed in CHO cells assessed as induction of calcium release by FLIPR assay
Measurement: EC50 = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 600.68, ALogP 5.57, HBA 7, HBD 2, PSA 120.66, QED 0.23
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)C(Nc2ccccc2)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: YEXFDDZWQJXAEC-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor expressed in CHO cells assessed as induction of calcium release by FLIPR assay
Measurement: EC50 = 91.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 556.67, ALogP 5.87, HBA 6, HBD 1, PSA 83.36, QED 0.26
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)C(Oc2ccccc2)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: OAWHDKLJQXYJNG-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor expressed in CHO cells assessed as induction of calcium release by FLIPR assay
Measurement: EC50 = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 557.65, ALogP 5.84, HBA 6, HBD 0, PSA 80.56, QED 0.24
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)C(c2n[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: NWMICPFRYRCYBN-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor expressed in CHO cells assessed as induction of calcium release by FLIPR assay
Measurement: EC50 = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 581.68, ALogP 5.73, HBA 6, HBD 1, PSA 100.01, QED 0.26
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)[C@H](c2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: CFRYWCUTRXGKBW-MGBGTMOVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor expressed in CHO cells assessed as induction of calcium release by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 580.69, ALogP 6.33, HBA 5, HBD 1, PSA 87.12, QED 0.24
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)N(C)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: JMPAVZYYYUPQJB-IREBYWSLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [1,2-3H]-cortisone to cortisol by scintillation counting
Measurement: IC50 = 1012 nM (pChEMBL 6)
Descriptors: MW 541.77, ALogP 6.75, HBA 5, HBD 1, PSA 83.91, QED 0.24
Compound (SMILES): CCSCc1cc(=O)c(O)co1
InChIKey: BOZGBIVLELURMD-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase after 20 mins by microplate reader analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 186.23, ALogP 1.6, HBA 4, HBD 1, PSA 50.44, QED 0.78
Compound (SMILES): CCCSCc1cc(=O)c(O)co1
InChIKey: DKYLUTJQQPXXLM-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase after 20 mins by microplate reader analysis
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 200.26, ALogP 1.99, HBA 4, HBD 1, PSA 50.44, QED 0.76
Compound (SMILES): Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1
InChIKey: BYWZPUPRVIECEC-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human PRMT1 using biotinylated histone H4 as substrate preincubated for 5 mins followed by substrate addition measured after 1 hr by DELFIA assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 276.36, ALogP 1.79, HBA 3, HBD 2, PSA 72.19, QED 0.82
Compound (SMILES): Cc1ccc2c(c1)N/C(=C\C(=O)CC(C)C)C(=O)O2
InChIKey: HDOSJJFSGPYRKO-JYRVWZFOSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 259.31, ALogP 2.83, HBA 4, HBD 1, PSA 55.4, QED 0.51
Compound (SMILES): COC(=O)/C=C1\Nc2ccccc2OC1=O
InChIKey: HYUHHJZPKDHFRH-VURMDHGXSA-N
Target: 1,4-dihydroxy-2-naphthoyl-CoA synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNP5
Assay: Non-competitive inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3)
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 219.2, ALogP 1.07, HBA 5, HBD 1, PSA 64.63, QED 0.43
Compound (SMILES): Cc1cccc(Cl)c1S(=O)(=O)C(=O)N1C[C@H]2CN(CCC(c3ccccc3)C3CCN(S(C)(=O)=O)CC3)C[C@H]2C1
InChIKey: DWWHWVCKVLLGRC-IQCGEYIDSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 by cell-cell fusion inhibition assay
Measurement: IC50 = 2173 nM (pChEMBL 5.659999847412109)
Descriptors: MW 608.23, ALogP 4.25, HBA 6, HBD 0, PSA 95.07, QED 0.47
Compound (SMILES): CS(=O)(=O)N1CCC(C(CCN2C[C@@H]3CN(C(=O)S(=O)(=O)c4ccc(C#N)cc4Cl)C[C@@H]3C2)c2ccccc2)CC1
InChIKey: KNHCVYDKPHQRAR-IQCGEYIDSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 by cell-cell fusion inhibition assay
Measurement: IC50 = 4123 nM (pChEMBL 5.380000114440918)
Descriptors: MW 619.21, ALogP 3.81, HBA 7, HBD 0, PSA 118.86, QED 0.46
Compound (SMILES): Nc1ccc(-c2nc(O)cc(CCl)n2)nc1
InChIKey: WEXIMUHIBVNFJN-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human U251 cells under normoxic condition by luciferase reporter gene assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 236.66, ALogP 1.57, HBA 5, HBD 2, PSA 84.92, QED 0.77
Compound (SMILES): CCCCCSCc1cc(=O)c(O)co1
InChIKey: BSUYJCKSLPFPSA-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase after 20 mins by microplate reader analysis
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 228.31, ALogP 2.77, HBA 4, HBD 1, PSA 50.44, QED 0.76
Compound (SMILES): COC(=O)/C=C1\Nc2cc(F)ccc2OC1=O
InChIKey: CHIMHBQWFMVDSE-YVMONPNESA-N
Target: 1,4-dihydroxy-2-naphthoyl-CoA synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNP5
Assay: Non-competitive inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3)
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 237.19, ALogP 1.21, HBA 5, HBD 1, PSA 64.63, QED 0.45
Compound (SMILES): COC(=O)/C=C1\Nc2cc(Cl)ccc2OC1=O
InChIKey: ZTENAAHURFCLOO-YVMONPNESA-N
Target: 1,4-dihydroxy-2-naphthoyl-CoA synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNP5
Assay: Non-competitive inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3)
Measurement: Ki = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 253.64, ALogP 1.73, HBA 5, HBD 1, PSA 64.63, QED 0.47
Compound (SMILES): O=c1c(C(F)(F)F)ccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: XYMFSLYJUKLULF-JGVFFNPUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-Bungarotoxin from alpha7 nAchR in rat brain cell membrane
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 258.24, ALogP 1.57, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): Cc1ccc2n(c1=O)C[C@@H]1CNC[C@H]2C1
InChIKey: MYEABNSFVNHLCV-VHSXEESVSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-Bungarotoxin from alpha7 nAchR in rat brain cell membrane
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 204.27, ALogP 0.86, HBA 3, HBD 1, PSA 34.03, QED 0.68
Compound (SMILES): O=c1cccc2n1C[C@@H]1C[C@@H]2CN(I)C1
InChIKey: FUMWGDVEPUJNAC-RKDXNWHRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-Bungarotoxin from alpha7 nAchR in rat brain cell membrane
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 316.14, ALogP 1.62, HBA 3, HBD 0, PSA 25.24, QED 0.54
Compound (SMILES): CCC(CC)(c1ccc(OCC(=O)C(C)(C)CCCCc2ccccc2)c(C)c1)c1ccc(OC[C@@H](O)CO)c(C)c1
InChIKey: XKZVFAGAEYLNRB-YTTGMZPUSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Vitamin-D activity at VDR receptor in human HL60 cells assessed as induction of cell differentiation by NBT reduction assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 574.8, ALogP 7.53, HBA 5, HBD 2, PSA 75.99, QED 0.16
Compound (SMILES): CCC(CC)(c1ccc(OCC(=O)C(C)(C)Cc2ccc3ccccc3c2)c(C)c1)c1ccc(OC[C@@H](O)CO)c(C)c1
InChIKey: JKLDGDSEXKXXJR-XIFFEERXSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Vitamin-D activity at VDR receptor in human HL60 cells assessed as induction of cell differentiation by NBT reduction assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 582.78, ALogP 7.51, HBA 5, HBD 2, PSA 75.99, QED 0.16
Compound (SMILES): CCC(CC)(c1ccc(OCC(O)C(C)(C)CCCCc2ccccc2)c(C)c1)c1ccc(OC[C@@H](O)CO)c(C)c1
InChIKey: YGXFGTDIDZHFRB-GYXLRUHFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Antiandrogen activity against androgen receptor in androgen-dependent mouse SC3 cells assessed as inhibition of testosterone-induced cell proliferation by WST1 assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 576.82, ALogP 7.32, HBA 5, HBD 3, PSA 79.15, QED 0.15
Compound (SMILES): CCC(CC)(c1ccc(OCC(O)C(C)(C)Cc2ccc3ccccc3c2)c(C)c1)c1ccc(OC[C@@H](O)CO)c(C)c1
InChIKey: AMKXEBDVWDALOO-LUEXLKCISA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Antiandrogen activity against androgen receptor in androgen-dependent mouse SC3 cells assessed as inhibition of testosterone-induced cell proliferation by WST1 assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 584.8, ALogP 7.3, HBA 5, HBD 3, PSA 79.15, QED 0.14
Compound (SMILES): CCC(CC)(c1ccc(OC[C@@H](O)CO)c(C)c1)c1ccc(O[C@@H]2CN(C(=O)OCc3ccccc3)C[C@@H]2O)c(C)c1
InChIKey: QKFKTNTYGRUDMC-LYVYPOQBSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Vitamin-D activity at VDR receptor in human HL60 cells assessed as induction of cell differentiation by NBT reduction assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 577.72, ALogP 4.9, HBA 7, HBD 3, PSA 108.69, QED 0.28
Compound (SMILES): O=C(CCl)Nc1ccc(-c2nc(O)cc(CCl)n2)nc1
InChIKey: GMVTYGJRSLQMKG-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human U251 cells under normoxic condition by luciferase reporter gene assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 313.14, ALogP 2.16, HBA 5, HBD 2, PSA 88, QED 0.84
Compound (SMILES): Cc1nc(-c2ccc(NC(=O)CCl)cn2)nc(O)c1F
InChIKey: UXNNZCZIBVBREP-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human U251 cells under normoxic condition by luciferase reporter gene assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 296.69, ALogP 1.87, HBA 5, HBD 2, PSA 88, QED 0.84
Compound (SMILES): O=c1ccc2cccnc2n1O
InChIKey: KAVCEKUOAXQRPZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase RNasH activity
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 162.15, ALogP 0.63, HBA 4, HBD 1, PSA 55.12, QED 0.58
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CCN(C(=O)OC(C)(C)C)CC4)ccc3OC(F)(F)F)ncc1CC2
InChIKey: QANJTFCNOSLQBM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2
Measurement: IC50 = 768 nM (pChEMBL 6.119999885559082)
Descriptors: MW 588.59, ALogP 3.77, HBA 10, HBD 2, PSA 140.73, QED 0.46
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CCN(C(=O)N5CCNCC5)CC4)ccc3OC(F)(F)F)ncc1CC2
InChIKey: IBSIAJWPXJVSHB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 600.61, ALogP 1.86, HBA 10, HBD 3, PSA 146.77, QED 0.4
Compound (SMILES): CCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
InChIKey: SWFJAJRDLUUIOA-IBCQBUCCSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Compound was evaluated for Kinetic constant for viral thymidine kinase of Herpes simplex virus (HSV) -2
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 274.25, ALogP -1.31, HBA 6, HBD 3, PSA 104.55, QED 0.63
Compound (SMILES): CCc1cccc(-c2ccc(C(=O)O)cc2)c1
InChIKey: AEKFDKPWFMZFSX-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 by NMR titration assay in presence of 500 uM 1,1-bis(4-chlorophenyl)-3-(dimethylamino)propan-1-ol
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 226.28, ALogP 3.61, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): c1ccc(Nc2nc3ccccc3o2)cc1
InChIKey: BFLIOKCEGCUTNH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 210.24, ALogP 3.57, HBA 3, HBD 1, PSA 38.06, QED 0.7
Compound (SMILES): CC1(C)[C@@H](OC(=O)CN)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.Cl
InChIKey: JCMKEVXXLFLBFM-LQMROMBFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 527.75, ALogP 5.92, HBA 5, HBD 2, PSA 106.69, QED 0.44
Compound (SMILES): C[C@H](N)C(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.Cl
InChIKey: TYSSWIVGCOGDNP-BFCASQNWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 541.77, ALogP 6.31, HBA 5, HBD 2, PSA 106.69, QED 0.41
Compound (SMILES): COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CN)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.Cl
InChIKey: YAWANXGADKFCKF-GWLKGNTBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 541.77, ALogP 6.01, HBA 6, HBD 1, PSA 95.69, QED 0.44
Compound (SMILES): COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@H](C)N)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.Cl
InChIKey: RWOWZMJXFUZILF-YZNCKJOXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 555.8, ALogP 6.4, HBA 6, HBD 1, PSA 95.69, QED 0.41
Compound (SMILES): COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@@H](C)N)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: PFILNRFHVVERBY-SGIMCEGQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 555.8, ALogP 6.4, HBA 6, HBD 1, PSA 95.69, QED 0.41
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC1)CC2C(C)(C)c1nnco1
InChIKey: OJUNTGQGOBJANH-QDSWCARHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of human MC4 receptor
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 611.18, ALogP 7.15, HBA 5, HBD 0, PSA 62.47, QED 0.31
Compound (SMILES): Cc1nnc(C(C)(C)[C@H]2CC3(CCN(C(=O)[C@@H]4CN(C(C)(C)C)C[C@H]4c4ccc(F)cc4F)CC3)c3cc(Cl)c(C)cc32)o1
InChIKey: IAJYKESLIPSTPI-REUBFRLUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 625.2, ALogP 7.46, HBA 5, HBD 0, PSA 62.47, QED 0.3
Compound (SMILES): Cc1nc(C(C)(C)C2CC3(CCN(C(=O)[C@@H]4CN(C(C)(C)C)C[C@H]4c4ccc(F)cc4F)CC3)c3cc(Cl)c(C)cc32)no1
InChIKey: OJRQPZOLXCDUKG-VEPNZUSMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 625.2, ALogP 7.46, HBA 5, HBD 0, PSA 62.47, QED 0.3
Compound (SMILES): Cc1cnc(C(C)(C)[C@H]2CC3(CCN(C(=O)[C@@H]4CN(C(C)(C)C)C[C@H]4c4ccc(F)cc4F)CC3)c3cc(Cl)c(C)cc32)o1
InChIKey: VNUBQNKDVWXUFW-GKRYNVPLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 624.22, ALogP 8.06, HBA 4, HBD 0, PSA 49.58, QED 0.29
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC1)CC2C(C)(C)c1cnn[nH]1
InChIKey: VHZRLOCLGKGRGG-QDSWCARHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 610.19, ALogP 6.88, HBA 4, HBD 1, PSA 65.12, QED 0.35
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC1)C[C@@H]2C(C)(C)c1ncnn1C
InChIKey: UELIGXHMBSCNLD-REUBFRLUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor
Measurement: EC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 624.22, ALogP 6.89, HBA 5, HBD 0, PSA 54.26, QED 0.32
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CCN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC1)C[C@@H]2C(C)(C)c1ncnn1C
InChIKey: MCMTZESNVUUXPH-WBJKNQCFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 638.25, ALogP 7.28, HBA 5, HBD 0, PSA 54.26, QED 0.3
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(F)cc3F)CC1)C[C@@H]2C(C)(C)c1ncnn1C
InChIKey: YOVYFFNNBORHTK-LXQNXJGFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 652.23, ALogP 6.28, HBA 6, HBD 0, PSA 63.49, QED 0.33
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CC(N(C)C4CCOCC4)C[C@H]3c3ccc(F)cc3F)CC1)C[C@@H]2C(C)(C)c1ncnn1C
InChIKey: SOYXIWFQNXVTEV-DTTGCUBOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor
Measurement: EC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 680.28, ALogP 7.05, HBA 6, HBD 0, PSA 63.49, QED 0.28