lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1ccc2c(c1)CCO2
InChIKey: YGTNJCNUBHRGNM-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]MLA from alpha-7 nAChR in Sprague-Dawley rat brain homogenates
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 272.35, ALogP 1.45, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): CCCC(CC1(C(=O)N[C@H]2CC[C@@H](C(=O)N(C)C)CC2)CCCC1)C(=O)O
InChIKey: BFHMTMVYWRPPAG-KXOWAINCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of dog ACE
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 380.53, ALogP 3.2, HBA 3, HBD 2, PSA 86.71, QED 0.68
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSCCCCCSC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N1
InChIKey: VYXXFBVJGVSFAC-DIZVHYTASA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 532.77, ALogP 1.43, HBA 7, HBD 5, PSA 136.63, QED 0.3
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSCCCCCCSC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N1
InChIKey: WXFJCFOXVBDBRG-NQOGSSOHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.8, ALogP 1.82, HBA 7, HBD 5, PSA 136.63, QED 0.29
Compound (SMILES): Nc1nc(N)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)c(COCc2ccccc2)n1
InChIKey: PYMAUABSKWWTGR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR assessed as rate of depletion of NADPH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.51, ALogP 4.67, HBA 6, HBD 4, PSA 128.18, QED 0.33
Compound (SMILES): Nc1nc(N)c(-c2ccc(NC(=O)NCc3ccccc3)cc2)c(COCc2ccccc2)n1
InChIKey: CRWVLECQBDATTM-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at GHS receptor by calcium flux assay in CHO-K cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 454.53, ALogP 4.35, HBA 6, HBD 4, PSA 128.18, QED 0.31
Compound (SMILES): CCCCCC(=O)NCc1ccc(O)c(-c2cccc(-c3cc4cc(C(=N)N)ccc4[nH]3)c2O)c1
InChIKey: OXXPVIVPWPSWCW-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to f7a
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 470.57, ALogP 5.39, HBA 4, HBD 6, PSA 135.22, QED 0.11
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3ncn(-c4ccc(-c5ccccc5S(N)(=O)=O)cc4F)c(=O)c32)cc1
InChIKey: FBSRGKJNKRNNHY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human f10a
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 534.53, ALogP 2.13, HBA 9, HBD 2, PSA 165.19, QED 0.34
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3ncn(-c4ccc(-c5ccccc5CN5CCCC5)cc4F)c(=O)c32)cc1
InChIKey: YNAITOPHNFDVOT-UHFFFAOYSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Binding affinity to chymotrypsin
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 538.58, ALogP 4.08, HBA 8, HBD 1, PSA 108.27, QED 0.33
Compound (SMILES): CN([C@H]1CCN(CC(=O)N2CCCCC2)C1=O)S(=O)(=O)c1ccc2cc(Cl)ccc2c1
InChIKey: MWQBNLSJBXNUDC-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 463.99, ALogP 2.73, HBA 4, HBD 0, PSA 78, QED 0.68
Compound (SMILES): C[C@@H](C(=O)N1CCCC1)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: BPINZHBXUATCBJ-LIRRHRJNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 449.96, ALogP 2.38, HBA 4, HBD 1, PSA 86.79, QED 0.76
Compound (SMILES): C[C@@H](C(=O)N1CC2CCC1CC2)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: MZDNQHICNHGAOA-KNQAWESUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 490.03, ALogP 3.16, HBA 4, HBD 1, PSA 86.79, QED 0.7
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3(C)CCCc4ccccc43)C(F)(F)F)cc12
InChIKey: BMVXBVREUULMTM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR assessed as MMTV-mediated transactivation of renilla luciferase gene in human A549 cells relative to Dexamethasone
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.45, ALogP 4.41, HBA 5, HBD 2, PSA 92.43, QED 0.6
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3cccc(Br)c3N2)c(O)c2cccnc2n1Cc1ccccc1
InChIKey: CFBIVXQQMNLCQX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 511.36, ALogP 3.47, HBA 7, HBD 2, PSA 113.65, QED 0.44
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1ccc2cc[nH]c2c1
InChIKey: ILIMAOQKHNBNDP-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at alpha7 nAChR
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 269.35, ALogP 1.99, HBA 2, HBD 2, PSA 48.13, QED 0.88
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(OCc4ccccc4)ccc3N2)c(O)c2cccnc21
InChIKey: KSMXCDOLDCJAJK-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b NS5B RNA polymerase
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 518.6, ALogP 4.29, HBA 8, HBD 2, PSA 122.88, QED 0.37
Compound (SMILES): CCCC(CC1(C(=O)Nc2nnc(Cc3ccccc3)s2)CCCC1)C(=O)O
InChIKey: WTCGLJIGRQNVRC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of dog ACE
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 401.53, ALogP 4.52, HBA 5, HBD 2, PSA 92.18, QED 0.64
Compound (SMILES): CCCC(CC1(C(=O)NC2CCCC(C(=O)N(C)C)C2)CCCC1)C(=O)O
InChIKey: DXFWFDIVNNUBBJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of dog ACE
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 380.53, ALogP 3.2, HBA 3, HBD 2, PSA 86.71, QED 0.68
Compound (SMILES): CCCC(CC1(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)CCCC1)C(=O)O
InChIKey: VVKKOYPFDLPBSF-GFOWMXPYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of dog ACE
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 386.54, ALogP 3.83, HBA 3, HBD 2, PSA 69.64, QED 0.68
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C\CSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1
InChIKey: AFFLBRXMACQRSP-HZNHDJAFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 574.81, ALogP 2.21, HBA 8, HBD 5, PSA 145.86, QED 0.22
Compound (SMILES): Nc1nc(N)c(-c2ccc(NC(=O)Cc3cccnc3)cc2)c(COCc2ccccc2)n1
InChIKey: MFCPBMNBYFSYKR-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at GHS receptor by calcium flux assay in CHO-K cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.51, ALogP 3.6, HBA 7, HBD 3, PSA 129.04, QED 0.38
Compound (SMILES): Nc1nc(N)c(-c2ccc(NC(=O)c3ccsc3)cc2)c(COCc2ccccc2)n1
InChIKey: WMIRSHGNCSPTIB-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at GHS receptor by calcium flux assay in CHO-K cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.52, ALogP 4.34, HBA 7, HBD 3, PSA 116.15, QED 0.4
Compound (SMILES): CC(NC(=O)Nc1ccc(-c2c(N)nc(N)nc2COCc2ccccc2)cc1)c1ccccc1
InChIKey: VZPNUPDYOSDSLB-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at GHS receptor by calcium flux assay in CHO-K cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 468.56, ALogP 4.91, HBA 6, HBD 4, PSA 128.18, QED 0.29
Compound (SMILES): Nc1nc(N)c(-c2ccc(NC(=O)NCCc3ccccc3)cc2)c(COCc2ccccc2)n1
InChIKey: LGGIVTCQXBEAOP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR assessed as rate of depletion of NADPH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.56, ALogP 4.39, HBA 6, HBD 4, PSA 128.18, QED 0.29
Compound (SMILES): CCC[C@H](CC1(C(=O)Nc2nnc(C)s2)CCCC1)C(=O)O
InChIKey: FEIWTOVFMGPLGF-LLVKDONJSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of human ECE1
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 325.43, ALogP 3.24, HBA 5, HBD 2, PSA 92.18, QED 0.8
Compound (SMILES): CCC[C@H](CC1(C(=O)Nc2nnc(CC)s2)CCCC1)C(=O)O
InChIKey: FWXXCSISWQQOGS-LLVKDONJSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 339.46, ALogP 3.49, HBA 5, HBD 2, PSA 92.18, QED 0.76
Compound (SMILES): COc1ccc(-n2nc(C#N)c3ncn(-c4ccc(-c5ccccc5S(N)(=O)=O)cc4)c(=O)c32)cc1
InChIKey: PZLTVVGYKMLOSY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human f10a
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 498.52, ALogP 2.77, HBA 9, HBD 1, PSA 145.89, QED 0.39
Compound (SMILES): COc1ccc(-n2nc(C(=O)O)c3ncn(-c4ccc(-c5ccccc5S(N)(=O)=O)cc4)c(=O)c32)cc1
InChIKey: QDDZLGZKRAPRJX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human f10a
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 517.52, ALogP 2.59, HBA 9, HBD 2, PSA 159.4, QED 0.35
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3ncn(-c4ccc(-c5ccccc5CN5CC[C@@H](O)C5)cc4)c(=O)c32)cc1
InChIKey: BCRNYPLFVPQVNH-HSZRJFAPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human f10a
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 536.59, ALogP 2.91, HBA 9, HBD 2, PSA 128.5, QED 0.33
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3CCCc4c(Cl)cccc43)C(F)(F)F)cc12
InChIKey: AFAYAMYPKWRICU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR assessed as NF-kappaB-mediated transrepression of secreted placental alkaline phosphatase gene in human A549 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 480.87, ALogP 4.89, HBA 5, HBD 2, PSA 92.43, QED 0.55
Compound (SMILES): CC(C)N1CCN(C2=Nc3cc(Cl)ccc3Oc3ccccc32)CC1
InChIKey: HMRCFUPGLARKML-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor transfected in SK-N-MC cells
Measurement: Ki = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 355.87, ALogP 4.55, HBA 4, HBD 0, PSA 28.07, QED 0.75
Compound (SMILES): O=C(CN1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)N1CCCCC1
InChIKey: JGFOOSCAWPOWNG-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 449.96, ALogP 2.38, HBA 4, HBD 1, PSA 86.79, QED 0.76
Compound (SMILES): C[C@@H](C(=O)N1CCCCC1)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: RFBGMIUDFJBOHN-YWZLYKJASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 463.99, ALogP 2.77, HBA 4, HBD 1, PSA 86.79, QED 0.74
Compound (SMILES): C[C@@H](C(=O)N1CC2CNCC(C2)C1)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: YWODBDBLLMXGRQ-KHOZGPNMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 505.04, ALogP 1.83, HBA 5, HBD 2, PSA 98.82, QED 0.65
Compound (SMILES): C[C@@H](C(=O)N1CCNCC1)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: OXYRWTWFZSETPA-LIRRHRJNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 464.98, ALogP 1.19, HBA 5, HBD 2, PSA 98.82, QED 0.69
Compound (SMILES): CCCC(CC1(C(=O)Nc2nnc(CC3CC3)s2)CCCC1)C(=O)O
InChIKey: OQFRYNRNDUZGLA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of dog ACE
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 365.5, ALogP 3.88, HBA 5, HBD 2, PSA 92.18, QED 0.69
Compound (SMILES): CCOC(=O)N1CCCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIKey: CBRJDKTVZPKXFR-HKWRFOASSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 398.33, ALogP 1.84, HBA 9, HBD 0, PSA 166.72, QED 0.3
Compound (SMILES): CCOc1cc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(C)C2=O)ccc1O
InChIKey: GNMWOXVKJGEQCU-OUYOUGTCSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of [125I]echistatin binding to integrin alphaVbeta3 receptor
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 398.44, ALogP 3.72, HBA 6, HBD 2, PSA 99.43, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)N/C(=C\c3cccn3-c3cccc(C(=O)O)c3)C2=O)cc1
InChIKey: BJCKKLXERBMNHP-MOSHPQCFSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 444.45, ALogP 3.02, HBA 5, HBD 3, PSA 120.74, QED 0.4
Compound (SMILES): Nc1nc(N)c(-c2ccc(NC(=O)Cc3ccsc3)cc2)c(COCc2ccccc2)n1
InChIKey: JBHLOEIRCPTUBB-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at GHS receptor by calcium flux assay in CHO-K cells
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 445.55, ALogP 4.27, HBA 7, HBD 3, PSA 116.15, QED 0.37
Compound (SMILES): Nc1nc(N)c(-c2ccc(NC(=O)Cc3ccsc3Br)cc2)c(COCc2ccccc2)n1
InChIKey: UXTOJBWHLPSCPP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR assessed as rate of depletion of NADPH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.44, ALogP 5.03, HBA 7, HBD 3, PSA 116.15, QED 0.3
Compound (SMILES): Cc1cc(C2CCCCC2)n(O)c(=O)c1
InChIKey: SCKYRAXSEDYPSA-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 207.27, ALogP 2.44, HBA 3, HBD 1, PSA 42.23, QED 0.72
Compound (SMILES): CC(C)CC1(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)CC3NCc4ccccc43)CC2)CCN(C)CC1.O=C(O)C(F)(F)F
InChIKey: OAYXTAAWDHVDJZ-YPPOXEGYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4 receptor transfected in HEK293 cells
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 580.22, ALogP 4.26, HBA 5, HBD 2, PSA 67.92, QED 0.46
Compound (SMILES): CCN1CCC(CC(C)C)(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)CC3NCc4ccccc43)CC2)CC1.O=C(O)C(F)(F)F
InChIKey: OKBPIFPMCLTPNN-MHQPCBKPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4 receptor transfected in HEK293 cells
Measurement: Ki = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 594.24, ALogP 4.65, HBA 5, HBD 2, PSA 67.92, QED 0.42
Compound (SMILES): CC(C)CC1(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)CC3NCc4ccccc43)CC2)CCN(C(C)C)CC1.O=C(O)C(F)(F)F
InChIKey: IFDTWGIBGQKOAU-SKZICHJRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4 receptor transfected in HEK293 cells
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 608.27, ALogP 5.04, HBA 5, HBD 2, PSA 67.92, QED 0.4
Compound (SMILES): CC(=O)N1CCC(CC(C)C)(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)CC3NCc4ccccc43)CC2)CC1.O=C(O)C(F)(F)F
InChIKey: GZGCWGQSTNZPII-MHQPCBKPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4 receptor transfected in HEK293 cells
Measurement: Ki = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 608.23, ALogP 4.17, HBA 5, HBD 2, PSA 84.99, QED 0.45
Compound (SMILES): OB1OCCc2cc(F)ccc21
InChIKey: OBHRHSYGQBYLNH-UHFFFAOYSA-N
Target: Leucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P26637
Assay: Inhibition of Saccharomyces cerevisiae cytoplasmic leucyl-tRNA synthetase assessed as tRNA amino-acylation
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 165.96
Compound (SMILES): CCCC(CC1(C(=O)NCc2ccc3c(c2)OCO3)CCCC1)C(=O)O
InChIKey: AWKDTQNBJJUGCQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of dog ACE
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 361.44, ALogP 3.48, HBA 4, HBD 2, PSA 84.86, QED 0.74
Compound (SMILES): CCCC(CC1(C(=O)Nc2nnc(C)s2)CCCC1)C(=O)O
InChIKey: FEIWTOVFMGPLGF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of dog ACE
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 325.43, ALogP 3.24, HBA 5, HBD 2, PSA 92.18, QED 0.8
Compound (SMILES): COc1ccc(-n2nc(CN)c3ncn(-c4ccc(-c5ccccc5S(N)(=O)=O)cc4)c(=O)c32)cc1
InChIKey: VRIDMBGQPVACOS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human f10a
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 502.56, ALogP 2.35, HBA 9, HBD 2, PSA 148.12, QED 0.36
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3CCCc4c(F)cccc43)C(F)(F)F)cc12
InChIKey: MDYXACRXKZSUBD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR assessed as NF-kappaB-mediated transrepression of secreted placental alkaline phosphatase gene in human A549 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 464.42, ALogP 4.38, HBA 5, HBD 2, PSA 92.43, QED 0.56
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3CCCc4c(N)cccc43)C(F)(F)F)cc12
InChIKey: PLZSQYPZYXBNFP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR assessed as NF-kappaB-mediated transrepression of secreted placental alkaline phosphatase gene in human A549 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 461.44, ALogP 3.82, HBA 6, HBD 3, PSA 118.45, QED 0.51
Compound (SMILES): COc1ccc2c(c1)NC(c1c(O)c3cccnc3n(Cc3ccccc3)c1=O)=NS2(=O)=O
InChIKey: BSMMAZJZYOPZOZ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b NS5B RNA polymerase
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 462.49, ALogP 2.72, HBA 8, HBD 2, PSA 122.88, QED 0.48
Compound (SMILES): C[C@@H](C(=O)N1CCCCC1)N1CC[C@H](N(C)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: FZSKIUMTPMSWHZ-KKSFZXQISA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 478.01, ALogP 3.12, HBA 4, HBD 0, PSA 78, QED 0.66
Compound (SMILES): CCC(C(=O)N1CCCCC1)N1CCC(NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: SNDFDRWZUPUUSI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 478.01, ALogP 3.16, HBA 4, HBD 1, PSA 86.79, QED 0.69
Compound (SMILES): C[C@@H](C(=O)N1CCN(C)CC1)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: JMIVLNOCPDITSR-YWZLYKJASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a
Measurement: Ki = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 479, ALogP 1.53, HBA 5, HBD 1, PSA 90.03, QED 0.7
Compound (SMILES): C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: ICLOZQFWTRAYPX-LIRRHRJNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 465.96, ALogP 1.62, HBA 5, HBD 1, PSA 96.02, QED 0.72
Compound (SMILES): [N-]=[N+]=Nc1ccc(I)cc1C(=O)NCCCC[C@H]1CC(=O)NCCc2cc(Br)c(O)c(c2)Oc2ccc(cc2Br)CCC(=O)N1
InChIKey: HTOXGXWFSVQOMS-NRFANRHFSA-N
Target: RyR1/FKBP12 (PROTEIN COMPLEX), Homo sapiens
UniProt: P21817
Assay: Agonist like activity at skeletal junction sarcoplasmic reticulum RyR1/FKBP12 complex assessed as increase in [3H]ryanodine binding
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 854.34, ALogP 7.34, HBA 6, HBD 4, PSA 165.52, QED 0.06
Compound (SMILES): [N-]=[N+]=Nc1ccc(I)cc1C(=O)NCCCC[C@H]1CC(=O)NCCc2cc(Br)c(O)c(c2)Oc2cc(Br)c(cc2Br)CCC(=O)N1
InChIKey: OMEJJKYJJHNACL-FQEVSTJZSA-N
Target: RyR1/FKBP12 (PROTEIN COMPLEX), Homo sapiens
UniProt: P21817
Assay: Agonist like activity at skeletal junction sarcoplasmic reticulum RyR1/FKBP12 complex assessed as increase in [3H]ryanodine binding
Measurement: EC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 933.23, ALogP 8.1, HBA 6, HBD 4, PSA 165.52, QED 0.06
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1ccc2c(c1)CCN2
InChIKey: GFMFGAFKSYCINV-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]MLA from alpha-7 nAChR in Sprague-Dawley rat brain homogenates
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 271.36, ALogP 1.48, HBA 3, HBD 2, PSA 44.37, QED 0.86
Compound (SMILES): CCCC(CC1(C(=O)NCc2nnc(C)s2)CCCC1)C(=O)O
InChIKey: WOUJGLUBCQCKDI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of dog ACE
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 339.46, ALogP 2.91, HBA 5, HBD 2, PSA 92.18, QED 0.76
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSCCCCCCSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1
InChIKey: NOOSPYIDAYECEH-QCBQRGATSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 604.88, ALogP 3.21, HBA 8, HBD 5, PSA 145.86, QED 0.27
Compound (SMILES): CCC(=O)Nc1ccc(-c2c(N)nc(N)nc2COCc2ccccc2)cc1
InChIKey: ABCMLBFIEBJOLA-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at GHS receptor by calcium flux assay in CHO-K cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.45, ALogP 3.37, HBA 6, HBD 3, PSA 116.15, QED 0.58
Compound (SMILES): CC(C)CC(=O)Nc1ccc(-c2c(N)nc(N)nc2COCc2ccccc2)cc1
InChIKey: QGKYEEPHMFVUEN-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at GHS receptor by calcium flux assay in CHO-K cells
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 405.5, ALogP 4.01, HBA 6, HBD 3, PSA 116.15, QED 0.52
Compound (SMILES): Nc1nc(N)c(-c2ccc(NC(=O)Cc3ccccc3)cc2)c(COCc2ccccc2)n1
InChIKey: CQMPFWNJLTXKTD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR assessed as rate of depletion of NADPH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.52, ALogP 4.21, HBA 6, HBD 3, PSA 116.15, QED 0.38
Compound (SMILES): Nc1nc(N)c(-c2ccc(NC(=O)CCc3ccccc3)cc2)c(COCc2ccccc2)n1
InChIKey: PAJCBTPKTYHKAX-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at GHS receptor by calcium flux assay in CHO-K cells
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 453.55, ALogP 4.6, HBA 6, HBD 3, PSA 116.15, QED 0.34
Compound (SMILES): O=[N+]([O-])c1ccc(C2CCOP(=O)(N(CCCl)CCCl)N2)cc1
InChIKey: BLLAFAYLTBTTPF-UHFFFAOYSA-N
Target: Quinone oxidoreductase (SINGLE PROTEIN), Homo sapiens
UniProt: Q08257
Assay: Inhibition of human Quinone oxidoreductase
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 382.18, ALogP 3.53, HBA 4, HBD 1, PSA 84.71, QED 0.34
Compound (SMILES): Cn1c(=O)oc2cc(N3C[C@]4(CN5CCC4CC5)OC3=O)ccc21
InChIKey: SGNGFUPCUAOBDN-KRWDZBQOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-BTX from alpha-7 nAChR in rat hippocampus membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 329.36, ALogP 1.55, HBA 6, HBD 0, PSA 67.92, QED 0.79
Compound (SMILES): COc1ccc(-n2nc(C#N)c(N)c2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)cc1
InChIKey: YEICLSYLHFPMDT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human f10a
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 505.53, ALogP 3.8, HBA 8, HBD 2, PSA 140.1, QED 0.41
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c(C)nn(-c4ccc(-c5ccccc5S(N)(=O)=O)cc4)c(=O)c32)cc1
InChIKey: MWWMMKSYCBBFRB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human f10a
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 555.54, ALogP 4.22, HBA 8, HBD 1, PSA 122.1, QED 0.35
Compound (SMILES): OCCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIKey: LVNLRGQSRWKLLI-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor transfected in SK-N-MC cells
Measurement: Ki = 4677.35 nM (pChEMBL 5.329999923706055)
Descriptors: MW 356.86, ALogP 3.09, HBA 5, HBD 2, PSA 51.1, QED 0.87
Compound (SMILES): N[C@@H](CCC(=O)N[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCC(=O)O)C(=O)O
InChIKey: FXEUKVKGTKDDIQ-VHSXEESVSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63120
Assay: TP_TRANSPORTER: inhibition of Naf-GlcA uptake (Naf-GlcA: 0.1 uM) in bile canalicular membrane vesicles of Wistar rat
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 473.42, ALogP -0.53, HBA 10, HBD 5, PSA 245.1, QED 0.14
Compound (SMILES): O=S(=O)(c1ccc(Cl)s1)N1CCCCC(c2ccccc2Cl)=N1
InChIKey: NTSJGFMDUAVRPY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity at PR by fluorescence binding assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 389.33, ALogP 4.63, HBA 4, HBD 0, PSA 49.74, QED 0.77
Compound (SMILES): CC(C)(C(=O)N1CCCCC1)N1CCC(NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: UWCFQUPDYZZTQW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 478.01, ALogP 3.16, HBA 4, HBD 1, PSA 86.79, QED 0.72
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3Oc3cc(Cl)ccc32)CC1
InChIKey: GZJAOBFMCGWTIL-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Activity at human histamine H4 receptor transfected in SK-N-MC cells by cAMP assay
Measurement: EC50 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 362.26, ALogP 4.42, HBA 4, HBD 0, PSA 28.07, QED 0.69
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3Oc3c(F)cccc32)CC1
InChIKey: CWUMXJUVPLMCHV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Activity at human histamine H4 receptor transfected in SK-N-MC cells by cAMP assay
Measurement: EC50 = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 345.81, ALogP 3.91, HBA 4, HBD 0, PSA 28.07, QED 0.72
Compound (SMILES): CN1CCN(C2=Nc3ccc(Cl)cc3Oc3ccccc32)CC1
InChIKey: FSRSEANZUZHDHK-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 327.82, ALogP 3.77, HBA 4, HBD 0, PSA 28.07, QED 0.74
Compound (SMILES): CCCC(CC1(C(=O)Nc2nncs2)CCCC1)C(=O)O
InChIKey: CSTOJTLONSRFIJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of dog ACE
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 311.41, ALogP 2.93, HBA 5, HBD 2, PSA 92.18, QED 0.81
Compound (SMILES): CCCC(CC1(C(=O)N[C@@H]2CCCC[C@@H]2Cc2ccccc2)CCCC1)C(=O)O
InChIKey: WSDCIGACRZUZGK-NHXNGRAPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of dog ACE
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 399.58, ALogP 5.36, HBA 2, HBD 2, PSA 66.4, QED 0.59
Compound (SMILES): CCCC(CC1(C(=O)N[C@@H]2CCCC[C@@H]2CCC)CCCC1)C(=O)O
InChIKey: BUCJOPVIFDLZCA-PXKIYYGHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of dog ACE
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 351.53, ALogP 4.91, HBA 2, HBD 2, PSA 66.4, QED 0.62
Compound (SMILES): Nc1nc(N)c(-c2ccc(NC(=O)C3CC3)cc2)c(COCc2ccccc2)n1
InChIKey: ATKRWWYTIGCNEA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR assessed as rate of depletion of NADPH
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 389.46, ALogP 3.37, HBA 6, HBD 3, PSA 116.15, QED 0.57
Compound (SMILES): Nc1nc(N)c(-c2ccc(NC(=O)C3CCCC3)cc2)c(COCc2ccccc2)n1
InChIKey: ULACJMAZFIEDES-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR assessed as rate of depletion of NADPH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.51, ALogP 4.15, HBA 6, HBD 3, PSA 116.15, QED 0.53
Compound (SMILES): CC(C)NC(=O)Nc1ccc(-c2c(N)nc(N)nc2COCc2ccccc2)cc1
InChIKey: WRFODILBPBFVTC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR assessed as rate of depletion of NADPH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.49, ALogP 3.55, HBA 6, HBD 4, PSA 128.18, QED 0.47
Compound (SMILES): CCCCS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c3cccnc3n(CCC(C)C)c1=O)=N2
InChIKey: IVMICFCLQFAKKA-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 547.66, ALogP 3.06, HBA 9, HBD 3, PSA 159.82, QED 0.37
Compound (SMILES): Cn1c(=O)sc2cc(N3C[C@]4(CN5CCC4CC5)OC3=O)ccc21
InChIKey: LUWBIWCSQQBDLY-KRWDZBQOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-BTX from alpha-7 nAChR in rat hippocampus membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 345.42, ALogP 2.02, HBA 6, HBD 0, PSA 54.78, QED 0.79
Compound (SMILES): COc1ccc(-n2nc(C#N)c3[nH]c(=O)n(-c4ccc(-c5ccccc5S(C)(=O)=O)cc4F)c(=O)c32)cc1
InChIKey: MYCUIGIJETXUNP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human f10a
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 531.53, ALogP 2.95, HBA 9, HBD 1, PSA 139.84, QED 0.37
Compound (SMILES): COc1cccc2c1CCCC2CC(O)(C(=O)Nc1ccc2c(=O)onc(C)c2c1)C(F)(F)F
InChIKey: SCMDFQVKAIYDOK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR assessed as NF-kappaB-mediated transrepression of secreted placental alkaline phosphatase gene in human A549 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 476.45, ALogP 4.25, HBA 6, HBD 2, PSA 101.66, QED 0.57
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3CCCc4c(C#N)cccc43)C(F)(F)F)cc12
InChIKey: ASBUXVKPNDZGBC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR assessed as NF-kappaB-mediated transrepression of secreted placental alkaline phosphatase gene in human A549 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 471.44, ALogP 4.11, HBA 6, HBD 2, PSA 116.22, QED 0.59
Compound (SMILES): COC(=O)CCC[C@@]1(C)CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: RPMAGSXCVXNPGV-ZEQRLZLVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 1628 nM (pChEMBL 5.789999961853027)
Descriptors: MW 484.99, ALogP 6.21, HBA 4, HBD 0, PSA 60.44, QED 0.44
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(Cl)ccc3-c3ccccc3)cc1)n2C1CCCCC1
InChIKey: PWRLOTKPLAEFHN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 537.06, ALogP 8.81, HBA 4, HBD 1, PSA 64.35, QED 0.23
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCCCC(c2cccc(F)c2)=N1
InChIKey: INCIGCIRUXAVBS-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against PR beta-mediated transactivation of MMTV luciferase reporter gene in BacMam transduced progesterone-stimulated CV1 cells
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 366.85, ALogP 4.06, HBA 3, HBD 0, PSA 49.74, QED 0.82
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)N1CCCCC(c2cccc(Cl)c2)=N1
InChIKey: KPEJRQRXMVAEHT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against PR beta-mediated transactivation of MMTV luciferase reporter gene in BacMam transduced progesterone-stimulated CV1 cells
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 397.33, ALogP 4.88, HBA 3, HBD 0, PSA 49.74, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(Br)s1)N1CCCCC(c2cccc(Br)c2)=N1
InChIKey: VRWHVENNQXXKMP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against PR beta-mediated transactivation of MMTV luciferase reporter gene in BacMam transduced progesterone-stimulated CV1 cells
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 478.23, ALogP 4.85, HBA 4, HBD 0, PSA 49.74, QED 0.63
Compound (SMILES): Cc1ccc2c(c1)Oc1ccccc1C(N1CCN(C)CC1)=N2
InChIKey: BXSJZGNGSQXJPJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Activity at human histamine H4 receptor transfected in SK-N-MC cells by cAMP assay
Measurement: EC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 307.4, ALogP 3.43, HBA 4, HBD 0, PSA 28.07, QED 0.75
Compound (SMILES): Cc1cccc2c1N=C(c1c(O)c3cccnc3n(Cc3ccccc3)c1=O)NS2(=O)=O
InChIKey: HBBKERJQAFWATN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 446.49, ALogP 2.83, HBA 7, HBD 2, PSA 113.65, QED 0.5
Compound (SMILES): CCCC(CC1(C(=O)Nc2nnc(-c3ccccc3)s2)CCCC1)C(=O)O
InChIKey: IDVFPKOTTTXBCR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of dog ACE
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 387.51, ALogP 4.6, HBA 5, HBD 2, PSA 92.18, QED 0.69
Compound (SMILES): COc1cc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)ccc1OCC(=O)O
InChIKey: SFLXZAPPMTUXAE-VULFUBBASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 495.52, ALogP 3.66, HBA 10, HBD 3, PSA 134.09, QED 0.28
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4ccc(NC(C)=O)cc4)CC3)cc21
InChIKey: ONXIXHMYSNAGEX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 516.55, ALogP 2.33, HBA 7, HBD 2, PSA 129.02, QED 0.51
Compound (SMILES): CN(C(=O)C1CCCC1)c1ccc(-c2c(N)nc(N)nc2COCc2ccccc2)cc1
InChIKey: VRFGCTMNTASNRG-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at GHS receptor by calcium flux assay in CHO-K cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.54, ALogP 4.18, HBA 6, HBD 2, PSA 107.36, QED 0.58
Compound (SMILES): Nc1nc(N)c(-c2ccc(NC(=O)C3CCCO3)cc2)c(COCc2ccccc2)n1
InChIKey: PPWORKYMGYFOCE-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at GHS receptor by calcium flux assay in CHO-K cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.49, ALogP 3.14, HBA 7, HBD 3, PSA 125.38, QED 0.54
Compound (SMILES): COC(=O)c1nn(-c2ccc(OC)cc2)c2c(=O)n(-c3ccc(-c4ccccc4S(N)(=O)=O)cc3)cnc12
InChIKey: UQOVWSRVOBGIEJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human f10a
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 531.55, ALogP 2.68, HBA 10, HBD 1, PSA 148.4, QED 0.33
Compound (SMILES): Cc1cccc2c1CCCC2CC(O)(C(=O)Nc1ccc2c(=O)onc(C)c2c1)C(F)(F)F
InChIKey: NGYTUHRRJCITEK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR assessed as NF-kappaB-mediated transrepression of secreted placental alkaline phosphatase gene in human A549 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 460.45, ALogP 4.55, HBA 5, HBD 2, PSA 92.43, QED 0.6
Compound (SMILES): O=[N+]([O-])c1ccc(C2=NN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CCCC2)cc1
InChIKey: KGCQIOUZEREWDG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against PR beta-mediated transactivation of MMTV luciferase reporter gene in BacMam transduced progesterone-stimulated CV1 cells
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 443.4, ALogP 4.07, HBA 6, HBD 0, PSA 102.11, QED 0.51
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3cc(Br)ccc3N2)c(O)c2cccnc2n1Cc1ccccc1
InChIKey: APFVBBDDEOYYOS-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 16750 nM (pChEMBL 4.78000020980835)
Descriptors: MW 511.36, ALogP 3.47, HBA 7, HBD 2, PSA 113.65, QED 0.44
Compound (SMILES): CN1CCN(C2=Nc3ccc(Cl)cc3Oc3c(Cl)cccc32)CC1
InChIKey: SFRCYIYJFYOGHI-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Activity at human histamine H4 receptor transfected in SK-N-MC cells by cAMP assay
Measurement: EC50 = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 362.26, ALogP 4.42, HBA 4, HBD 0, PSA 28.07, QED 0.69
Compound (SMILES): CCCC(CC1(C(=O)Nc2nnc(CC(C)C)s2)CCCC1)C(=O)O
InChIKey: DPOCSFZJMLFPJZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of dog ACE
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 367.52, ALogP 4.13, HBA 5, HBD 2, PSA 92.18, QED 0.68
Compound (SMILES): CCOc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)ccc1OCC(=O)O
InChIKey: XAOMYCGKOHNYJF-WGOQTCKBSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 491.55, ALogP 3.91, HBA 10, HBD 3, PSA 134.09, QED 0.27
Compound (SMILES): Nc1nc(N)c(-c2ccc(NC(=O)c3ccncc3)cc2)c(COCc2ccccc2)n1
InChIKey: VARCCLXJDPYZBP-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at GHS receptor by calcium flux assay in CHO-K cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.48, ALogP 3.67, HBA 7, HBD 3, PSA 129.04, QED 0.41
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(N)ccc3N2)c(O)c2cccnc21
InChIKey: LIAIDMKEYMNFLH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 427.49, ALogP 2.29, HBA 8, HBD 3, PSA 139.67, QED 0.54
Compound (SMILES): O=C1O[C@@]2(CN3CCC2CC3)CN1c1ccc(Br)s1
InChIKey: IOQWLUAQJKWRCD-ZDUSSCGKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 343.25, ALogP 2.93, HBA 4, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): O=C1O[C@@]2(CN3CCC2CC3)CN1c1ccc2c(c1)CCC2
InChIKey: STTSSNSUPGVIAU-SFHVURJKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-BTX from alpha-7 nAChR in rat hippocampus membrane
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 298.39, ALogP 2.6, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cc(CNC(N)=O)ccc4O)c3O)nc2c1
InChIKey: NDYQPLTWPUWITG-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to f7a
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 474.48, ALogP 2.39, HBA 6, HBD 8, PSA 211.43, QED 0.15
Compound (SMILES): Cc1cc(-c2nc3cc(C(=N)N)ccc3[nH]2)c(O)c(-c2cc(CNC(N)=O)ccc2O)c1
InChIKey: HUZJYMSTVRXNBF-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to f7a
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 430.47, ALogP 3.07, HBA 5, HBD 7, PSA 174.13, QED 0.19
Compound (SMILES): COC(=O)c1nn(-c2ccc(OC)cc2)c2c(=O)n(-c3ccc(-c4ccccc4S(N)(=O)=O)cc3F)cnc12
InChIKey: GVTXDWZDPBSUCW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human f10a
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 549.54, ALogP 2.82, HBA 10, HBD 1, PSA 148.4, QED 0.32
Compound (SMILES): COC(=O)CCC[C@@H]1CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: AFKBLOZTLRRCHH-MWTRTKDXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 470.97, ALogP 5.82, HBA 4, HBD 0, PSA 60.44, QED 0.48
Compound (SMILES): O=C1C(c2c(O)[nH]c3c(Br)cccc23)=Nc2ccccc21
InChIKey: HQEUNYHHPDEVEG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant aurora A kinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.16, ALogP 3.95, HBA 3, HBD 2, PSA 65.45, QED 0.7
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3c(Br)cccc23)[nH]c2ccccc12
InChIKey: HYMACPDEJIEMST-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant aurora A kinase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 356.18, ALogP 5.18, HBA 3, HBD 3, PSA 81.24, QED 0.43
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)O
InChIKey: RTSMBLLZBBYZQP-BBRMVZONSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63424
Assay: Displacement of [14C]Gly-Sar from rat PEPT2 in SKPT0193 C1.2 cells
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 340.38, ALogP 1.62, HBA 3, HBD 3, PSA 95.5, QED 0.71
Compound (SMILES): CN([C@H]1CCN(CC(=O)N2CCCCCC2)C1=O)S(=O)(=O)c1ccc2cc(Cl)ccc2c1
InChIKey: MHJMRMTUDWQOGT-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 478.01, ALogP 3.12, HBA 4, HBD 0, PSA 78, QED 0.66
Compound (SMILES): COC(=O)N1CC=CC(=O)C1Cc1ccccc1
InChIKey: HJUOMKSJFMRTPX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 245.28, ALogP 1.8, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): O=C1C=CCN(C(=O)c2ccccc2)C1Cc1ccccc1
InChIKey: CKNOOIXBZFVOCF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 291.35, ALogP 2.88, HBA 2, HBD 0, PSA 37.38, QED 0.87
Compound (SMILES): O=C1C=CCN(S(=O)(=O)c2ccccc2)C1Cc1ccccc1
InChIKey: ATIRPKRDWOUCGZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 327.41, ALogP 2.43, HBA 3, HBD 0, PSA 54.45, QED 0.87
Compound (SMILES): CN1CCN(C2=Nc3ccc(Cl)cc3Oc3c(F)cccc32)CC1
InChIKey: GHELNLUOONLIRG-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Activity at human histamine H4 receptor transfected in SK-N-MC cells by cAMP assay
Measurement: EC50 = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 345.81, ALogP 3.91, HBA 4, HBD 0, PSA 28.07, QED 0.72
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSCCCCCSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1
InChIKey: QIZVESZBDMJHKA-FXTUREPZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 590.85, ALogP 2.82, HBA 8, HBD 5, PSA 145.86, QED 0.27
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)ncn2Cc1ccc(S(C)(=O)=O)cc1
InChIKey: LSEHXMWYQVYWPQ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at GHS receptor by calcium flux assay in CHO-K cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 422.51, ALogP 2.67, HBA 8, HBD 2, PSA 129.78, QED 0.51
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)nc(C1CCCC1)n2Cc1ccc(S(C)(=O)=O)cc1
InChIKey: VLHZQLDSBFPCII-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR assessed as rate of depletion of NADPH
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 490.63, ALogP 4.33, HBA 8, HBD 2, PSA 129.78, QED 0.41