lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCc3ccccc32)CN1)N1CCSC1
InChIKey: LBYXBJFNOYPLBF-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 303.43, ALogP 1.31, HBA 4, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCc3cc([N+](=O)[O-])ccc32)CN1)N1CCSC1
InChIKey: WLFZTWMMDBAEDM-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 348.43, ALogP 1.22, HBA 6, HBD 1, PSA 78.72, QED 0.65
Compound (SMILES): O=C([C@@H]1C[C@H](Nc2ccc([N+](=O)[O-])cc2)CN1)N1CCSC1
InChIKey: POAFWZPKEXRZQE-AAEUAGOBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 322.39, ALogP 1.27, HBA 6, HBD 2, PSA 87.51, QED 0.64
Compound (SMILES): COc1ccc2c(c1)CCN2[C@@H]1CN[C@H](C(=O)N2CCSC2)C1
InChIKey: POUYADMPVHGEEI-ZFWWWQNUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 333.46, ALogP 1.32, HBA 5, HBD 1, PSA 44.81, QED 0.9
Compound (SMILES): COc1ccc(N[C@@H]2CN[C@H](C(=O)N3CCSC3)C2)cc1
InChIKey: IYDZNFKSBRYLGE-JSGCOSHPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 51.5 nM (pChEMBL 7.289999961853027)
Descriptors: MW 307.42, ALogP 1.37, HBA 5, HBD 2, PSA 53.6, QED 0.88
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCc3cc(F)ccc32)CN1)N1CCSC1
InChIKey: OQIOHISFOWDJQG-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 321.42, ALogP 1.45, HBA 4, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCc3cc(Cl)ccc32)CN1)N1CCSC1
InChIKey: DAXKCCJCLPRCJB-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 337.88, ALogP 1.97, HBA 4, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): O=C([C@@H]1C[C@H](Nc2ccc(Cl)cc2)CN1)N1CCSC1
InChIKey: LRZRBAIKJZYVJT-STQMWFEESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 45.4 nM (pChEMBL 7.340000152587891)
Descriptors: MW 311.84, ALogP 2.02, HBA 4, HBD 2, PSA 44.37, QED 0.9
Compound (SMILES): COc1cc(C=O)ccc1OCc1ccccc1COc1ccc(/C=C2/SC(=S)NC2=O)cc1OC
InChIKey: DNEZZJCGSKXMTP-DHRITJCHSA-N
Target: Shikimate kinase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: P56073
Assay: Inhibition of Helicobacter pylori SS1 recombinant shikimate kinase expressed in BL21 (DE3) cells by double coupled assay
Measurement: Ki = 9480 nM (pChEMBL 5.019999980926514)
Descriptors: MW 521.62, ALogP 5.16, HBA 8, HBD 1, PSA 83.09, QED 0.22
Compound (SMILES): O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C\c1ccc(-c2ccc(Br)cc2C(=O)O)o1
InChIKey: BCBVPTZIDSXEEJ-DHDCSXOGSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using DabcylKTSAVLQSGFRKME-Edans amide as substrate by FRET assay
Measurement: IC50 = 9190 nM (pChEMBL 5.039999961853027)
Descriptors: MW 522.14, ALogP 5.18, HBA 4, HBD 2, PSA 99.85, QED 0.36
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCc3cc(Br)ccc32)CN1)N1CCSC1
InChIKey: MFXIKULCYIAANA-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 382.33, ALogP 2.08, HBA 4, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): N#Cc1ccc(N[C@@H]2CN[C@H](C(=O)N3CCSC3)C2)nc1
InChIKey: OFIKATYTXHUVBY-RYUDHWBXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 303.39, ALogP 0.63, HBA 6, HBD 2, PSA 81.05, QED 0.85
Compound (SMILES): O=C([C@@H]1CCCN1)N1CCSC1
InChIKey: GTTPYCGIEGLJPF-ZETCQYMHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 186.28, ALogP 0.27, HBA 3, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): C=Cc1cccc2c1N(C)Cc1cc3c(cc1-2)OCO3
InChIKey: HEPAZGNVIAQRIW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of eel AChE
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 265.31, ALogP 3.68, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): C=Cc1cccc2c1N(CC)Cc1cc3c(cc1-2)OCO3
InChIKey: ZWEVYHVHLGOWFT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of eel AChE
Measurement: IC50 = 8350 nM (pChEMBL 5.079999923706055)
Descriptors: MW 279.34, ALogP 4.07, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): C=Cc1cccc2c1N(CCC)Cc1cc3c(cc1-2)OCO3
InChIKey: VMAHANDLYPJQFD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of eel AChE
Measurement: IC50 = 10590 nM (pChEMBL 4.96999979019165)
Descriptors: MW 293.37, ALogP 4.46, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): CNC[C@@H](O)CN1c2ccccc2CCc2ccccc21
InChIKey: MPEVJCKYRIDFRP-MRXNPFEDSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity at NET
Measurement: Ki = 8.29 nM (pChEMBL 8.079999923706055)
Descriptors: MW 282.39, ALogP 2.5, HBA 3, HBD 2, PSA 35.5, QED 0.9
Compound (SMILES): COc1ccc(F)cc1C[C@](O)(C1CCCC1)[C@@H]1CNCCO1
InChIKey: RKSAEPSMCMRCOK-ROUUACIJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity at NET
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 323.41, ALogP 2.29, HBA 4, HBD 2, PSA 50.72, QED 0.87
Compound (SMILES): C=Cc1cccc2c1N(CCCC)Cc1cc3c(cc1-2)OCO3
InChIKey: GYFLMAMWMPHENC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of eel AChE
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 307.39, ALogP 4.85, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): C=Cc1cccc2c1N(CCCCC)Cc1cc3c(cc1-2)OCO3
InChIKey: FJAWEHAVKNOEHX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of eel AChE
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 321.42, ALogP 5.24, HBA 3, HBD 0, PSA 21.7, QED 0.7
Compound (SMILES): C=Cc1cccc2c1N(CCCCCC)Cc1cc3c(cc1-2)OCO3
InChIKey: CKFFPDVQJHIVQW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of eel AChE
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 335.45, ALogP 5.63, HBA 3, HBD 0, PSA 21.7, QED 0.64
Compound (SMILES): CCc1cccc2c1N(C)Cc1cc3c(cc1-2)OCO3
InChIKey: FAZZYPIBZBGQSH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of eel AChE
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 267.33, ALogP 3.59, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): CCc1cccc2c1N(CC)Cc1cc3c(cc1-2)OCO3
InChIKey: UUDNKESIJMVOQE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of eel AChE
Measurement: IC50 = 8820 nM (pChEMBL 5.050000190734863)
Descriptors: MW 281.36, ALogP 3.98, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)CC(C)(C)C3=O)CC[C@H](OC)C34C2[C@H](OC)[C@](O)(C13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC
InChIKey: HTDRJRONRIZYTI-MTWBUVIZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]iodoMLA from alpha-7 nAChR in rat cerebral cortex
Measurement: Ki = 1.78 nM (pChEMBL 8.75)
Descriptors: MW 696.84, ALogP 2.43, HBA 11, HBD 2, PSA 144.3, QED 0.29
Compound (SMILES): CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)C(C)[C@H](C)C3=O)CC[C@H](OC)C34C2[C@H](OC)[C@](O)(C13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC
InChIKey: XIWNMXZFWSGMPA-DWGDKKDSSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]iodoMLA from alpha-7 nAChR in rat cerebral cortex
Measurement: Ki = 2.46 nM (pChEMBL 8.609999656677246)
Descriptors: MW 696.84, ALogP 2.28, HBA 11, HBD 2, PSA 144.3, QED 0.29
Compound (SMILES): CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)C(C)[C@H](c4ccccc4)C3=O)CC[C@H](OC)C34C2[C@H](OC)[C@](O)(C13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC
InChIKey: CWUXIRDQYHRHHP-XCLXVGNTSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]iodoMLA from alpha-7 nAChR in rat cerebral cortex
Measurement: Ki = 1.67 nM (pChEMBL 8.779999732971191)
Descriptors: MW 758.91, ALogP 3.43, HBA 11, HBD 2, PSA 144.3, QED 0.27
Compound (SMILES): CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)C(C)[C@H](C4CCCCC4)C3=O)CC[C@H](OC)C34C2[C@H](OC)[C@](O)(C13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC
InChIKey: MXIKKIVKCIZOFX-XCLXVGNTSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]iodoMLA from alpha-7 nAChR in rat cerebral cortex
Measurement: Ki = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 764.96, ALogP 3.84, HBA 11, HBD 2, PSA 144.3, QED 0.27
Compound (SMILES): COc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: MZGJHBJKODTIQM-ROUUACIJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity at NET
Measurement: Ki = 7.93 nM (pChEMBL 8.100000381469727)
Descriptors: MW 299.37, ALogP 2.8, HBA 4, HBD 1, PSA 39.72, QED 0.92
Compound (SMILES): CCCN1Cc2cc3c(cc2-c2cccc(CC)c21)OCO3
InChIKey: IRRPEHGVOBADRA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of eel AChE
Measurement: IC50 = 9980 nM (pChEMBL 5)
Descriptors: MW 295.38, ALogP 4.37, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): CCCCN1Cc2cc3c(cc2-c2cccc(CC)c21)OCO3
InChIKey: PBLPIBSIZNFMCH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of eel AChE
Measurement: IC50 = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 309.41, ALogP 4.76, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): CCCCCN1Cc2cc3c(cc2-c2cccc(CC)c21)OCO3
InChIKey: ROEGDAWFZVKNHJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of eel AChE
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 323.44, ALogP 5.15, HBA 3, HBD 0, PSA 21.7, QED 0.71
Compound (SMILES): O=C([C@@H]1C[C@H](Nc2ccccc2)CN1)N1CCSC1
InChIKey: HWXDJSKXPYHUMC-STQMWFEESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 277.39, ALogP 1.36, HBA 4, HBD 2, PSA 44.37, QED 0.88
Compound (SMILES): N#Cc1ccc(N[C@@H]2CN[C@H](C(=O)N3CCSC3)C2)cc1
InChIKey: DHNYFQDJIGBIGL-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 302.4, ALogP 1.23, HBA 5, HBD 2, PSA 68.16, QED 0.88
Compound (SMILES): O=C([C@@H]1C[C@H](NCc2ccccc2)CN1)N1CCSC1
InChIKey: HRYNSMGSTZAMMX-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 291.42, ALogP 1.04, HBA 4, HBD 2, PSA 44.37, QED 0.87
Compound (SMILES): N#Cc1ccc(NCCNCC(=O)N2CCSC2)nc1
InChIKey: SQSOEYNLNHLAJC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 291.38, ALogP 0.49, HBA 6, HBD 2, PSA 81.05, QED 0.74
Compound (SMILES): CCCCCCN1Cc2cc3c(cc2-c2cccc(CC)c21)OCO3
InChIKey: JKCDKQWEQMUWEJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of eel AChE
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 337.46, ALogP 5.55, HBA 3, HBD 0, PSA 21.7, QED 0.65
Compound (SMILES): N#Cc1ccc(CN[C@@H]2CN[C@H](C(=O)N3CCSC3)C2)cc1
InChIKey: RGFGJCQSMFQBDA-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 316.43, ALogP 0.91, HBA 5, HBD 2, PSA 68.16, QED 0.86
Compound (SMILES): O=C(N[C@@H]1CN[C@H](C(=O)N2CCSC2)C1)c1ccccc1
InChIKey: PPQPLQALPFUTPP-STQMWFEESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 305.4, ALogP 0.68, HBA 4, HBD 2, PSA 61.44, QED 0.86
Compound (SMILES): N#Cc1ccc(C(=O)N[C@@H]2CN[C@H](C(=O)N3CCSC3)C2)cc1
InChIKey: JVJUOKQHAJHQBP-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 330.41, ALogP 0.55, HBA 5, HBD 2, PSA 85.23, QED 0.85
Compound (SMILES): CCCCN(C)C(=O)CCCCCS[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H](O)CC[C@@H]23)c2ccc(O)cc21
InChIKey: VGNKNUFQBPNMSA-DJJDEFPASA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human recombinant 17beta-HSD1 expressed in HEK293 cell lysate assessed as conversion of radiolabeled estrone to estradiol
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 487.75, ALogP 6.66, HBA 4, HBD 2, PSA 60.77, QED 0.36
Compound (SMILES): Cc1cccc(C)c1Nc1ncc(-c2ccccc2)n2cncc12
InChIKey: KKYYLKPGILUPOA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc by coupled spectrophotometric enzyme assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 314.39, ALogP 4.76, HBA 4, HBD 1, PSA 42.22, QED 0.59
Compound (SMILES): c1ccc(Nc2ncc(-c3ccccc3)n3cncc23)cc1
InChIKey: BJCBFPYPEDWTTE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc by coupled spectrophotometric enzyme assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 286.34, ALogP 4.14, HBA 4, HBD 1, PSA 42.22, QED 0.62
Compound (SMILES): O=C([C@@H]1C[C@H](NS(=O)(=O)c2ccccc2)CN1)N1CCSC1
InChIKey: MLHDYUANEWSPMX-AAEUAGOBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 341.46, ALogP 0.23, HBA 5, HBD 2, PSA 78.51, QED 0.82
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N[C@@H]2CN[C@H](C(=O)N3CCSC3)C2)cc1
InChIKey: WGZZFAACLIZCRN-JSGCOSHPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 366.47, ALogP 0.1, HBA 6, HBD 2, PSA 102.3, QED 0.78
Compound (SMILES): O=C(Nc1ccccc1)N[C@@H]1CN[C@H](C(=O)N2CCSC2)C1
InChIKey: VCQXILDWDGUDPR-STQMWFEESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 320.42, ALogP 1.07, HBA 4, HBD 3, PSA 73.47, QED 0.78
Compound (SMILES): Clc1cccc(Cl)c1Nc1ncc(-c2ccccc2)n2cncc12
InChIKey: OUMFMWWYXCAKHL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc by coupled spectrophotometric enzyme assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 355.23, ALogP 5.45, HBA 4, HBD 1, PSA 42.22, QED 0.53
Compound (SMILES): Fc1cccc(F)c1Nc1ncc(-c2ccccc2)n2cncc12
InChIKey: VAHHTDIPWRZGKB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc by coupled spectrophotometric enzyme assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 322.32, ALogP 4.42, HBA 4, HBD 1, PSA 42.22, QED 0.61
Compound (SMILES): N#Cc1ccc(NC(=O)N[C@@H]2CN[C@H](C(=O)N3CCSC3)C2)cc1
InChIKey: RDMXKGXXZONUAV-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 85.9 nM (pChEMBL 7.070000171661377)
Descriptors: MW 345.43, ALogP 0.94, HBA 5, HBD 3, PSA 97.26, QED 0.76
Compound (SMILES): O=C(O[C@@H]1CN[C@H](C(=O)N2CCSC2)C1)c1ccccc1
InChIKey: AUZLGSLFWPGXAA-STQMWFEESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 306.39, ALogP 1.11, HBA 5, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): N#Cc1ccc(C(=O)O[C@@H]2CN[C@H](C(=O)N3CCSC3)C2)cc1
InChIKey: VUMQQJSYAXWOAN-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 331.4, ALogP 0.98, HBA 6, HBD 1, PSA 82.43, QED 0.83
Compound (SMILES): Cc1cc(C)c(Nc2ncc(-c3ccccc3)n3cncc23)c(C)c1
InChIKey: NZPYXSPOAFCTPW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc by coupled spectrophotometric enzyme assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 328.42, ALogP 5.07, HBA 4, HBD 1, PSA 42.22, QED 0.57
Compound (SMILES): COc1cccc(C)c1Nc1ncc(-c2ccccc2)n2cncc12
InChIKey: OTABUBFYJGKYII-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc by coupled spectrophotometric enzyme assay
Measurement: IC50 = 693 nM (pChEMBL 6.159999847412109)
Descriptors: MW 330.39, ALogP 4.46, HBA 5, HBD 1, PSA 51.45, QED 0.6
Compound (SMILES): CN(Cc1ccc(C#N)cc1)[C@@H]1CN[C@H](C(=O)N2CCSC2)C1
InChIKey: ZKCIUQFJTREWMF-HOTGVXAUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 330.46, ALogP 1.25, HBA 5, HBD 1, PSA 59.37, QED 0.9
Compound (SMILES): CC(C)N(Cc1ccc(C#N)cc1)[C@@H]1CN[C@H](C(=O)N2CCSC2)C1
InChIKey: MTLKXJKUAPKJHX-ROUUACIJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 358.51, ALogP 2.03, HBA 5, HBD 1, PSA 59.37, QED 0.87
Compound (SMILES): COc1ccc(-c2cnc(Nc3c(C)cccc3C)c3cncn23)cc1
InChIKey: LVCXGWHKLCPVBT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc by coupled spectrophotometric enzyme assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 344.42, ALogP 4.77, HBA 5, HBD 1, PSA 51.45, QED 0.58
Compound (SMILES): CCCCN(Cc1ccc(C#N)cc1)[C@@H]1CN[C@H](C(=O)N2CCSC2)C1
InChIKey: ZHMFIXDDHKUZSK-OALUTQOASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 372.54, ALogP 2.42, HBA 5, HBD 1, PSA 59.37, QED 0.8
Compound (SMILES): N#Cc1ccc(CN(Cc2ccc(C#N)cc2)[C@@H]2CN[C@H](C(=O)N3CCSC3)C2)cc1
InChIKey: KYUWKQJYRDWDHU-GOTSBHOMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 431.57, ALogP 2.7, HBA 6, HBD 1, PSA 83.16, QED 0.76
Compound (SMILES): COc1ccc(-c2cnc(Nc3ccccc3C)c3cncn23)cc1
InChIKey: BVNUIPUHMLMEFA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc by coupled spectrophotometric enzyme assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 330.39, ALogP 4.46, HBA 5, HBD 1, PSA 51.45, QED 0.6
Compound (SMILES): COc1ccc(-c2cnc(Nc3ccccc3)c3cncn23)cc1
InChIKey: QBVUXKPVKANWMG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc by coupled spectrophotometric enzyme assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 316.36, ALogP 4.15, HBA 5, HBD 1, PSA 51.45, QED 0.61
Compound (SMILES): O=C1OC(O)C(c2cc3ccccc3s2)=C1Br
InChIKey: ICCDILPNCJIDAW-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1-mediated PGE2 formation in IL-1beta-stimulated human A549 cells preincubated for 10 mins measured after 1 min by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.16, ALogP 2.88, HBA 4, HBD 1, PSA 46.53, QED 0.82
Compound (SMILES): CCOC(=O)CN(Cc1ccc(C#N)cc1)[C@@H]1CN[C@H](C(=O)N2CCSC2)C1
InChIKey: ZQALEAYZNDRNBT-ROUUACIJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 402.52, ALogP 1.19, HBA 7, HBD 1, PSA 85.67, QED 0.69
Compound (SMILES): N#Cc1ccc(CN(CC(N)=O)[C@@H]2CN[C@H](C(=O)N3CCSC3)C2)cc1
InChIKey: GXTGXFQHWIBPPU-HOTGVXAUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 373.48, ALogP 0.11, HBA 6, HBD 2, PSA 102.46, QED 0.73
Compound (SMILES): N#Cc1ccc(CN(CC(=O)O)[C@@H]2CN[C@H](C(=O)N3CCSC3)C2)cc1
InChIKey: OGONYOUGGAXHAM-HOTGVXAUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 374.47, ALogP 0.71, HBA 6, HBD 2, PSA 96.67, QED 0.76
Compound (SMILES): N#Cc1ccc(CN(CCO)[C@@H]2CN[C@H](C(=O)N3CCSC3)C2)cc1
InChIKey: ZHQNONQUHOTBLK-IRXDYDNUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 360.48, ALogP 0.62, HBA 6, HBD 2, PSA 79.6, QED 0.77
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4C(=O)C[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: ZHTDDOWJIRXOMA-YVEZLPLXSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 286.37, ALogP 3.25, HBA 3, HBD 2, PSA 57.53, QED 0.77
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4C=C[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VVLCELUSWGWMSW-ZBRFXRBCSA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin
Measurement: Kd = 1.738 nM (pChEMBL 8.760000228881836)
Descriptors: MW 270.37, ALogP 3.69, HBA 2, HBD 2, PSA 40.46, QED 0.75
Compound (SMILES): N#Cc1ccc(CN(C(=O)c2ccc(C#N)cc2)[C@@H]2CN[C@H](C(=O)N3CCSC3)C2)cc1
InChIKey: YRQVFVPVAUKNHM-VXKWHMMOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 445.55, ALogP 2.34, HBA 6, HBD 1, PSA 100.23, QED 0.76
Compound (SMILES): O=C([C@@H]1C[C@H](N2Cc3ccccc3C2)CN1)N1CCSC1
InChIKey: HTPYZQDTTFCUAR-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 303.43, ALogP 1.27, HBA 4, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): Cc1cccc(C)c1Nc1ncc(-c2ccc(C(=O)O)cc2)n2cncc12
InChIKey: WRXRGJHHVGMOKN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc by coupled spectrophotometric enzyme assay
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 358.4, ALogP 4.45, HBA 5, HBD 2, PSA 79.52, QED 0.56
Compound (SMILES): Cc1cccc(C)c1Nc1ncc(-c2ccc(C(=O)N(C)C)cc2)n2cncc12
InChIKey: FXJRVQWKPAGAQH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc by coupled spectrophotometric enzyme assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 385.47, ALogP 4.46, HBA 5, HBD 1, PSA 62.53, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIKey: RUZIUYOSRDWYQF-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in HEKT cell membranes by radioligand binding assay
Measurement: Ki = 966 nM (pChEMBL 6.010000228881836)
Descriptors: MW 355.43, ALogP 3.47, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): Cc1cccc(C)c1Nc1ncc(-c2ccncc2)n2cncc12
InChIKey: KTCZHEVTKTYFPQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc by coupled spectrophotometric enzyme assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 315.38, ALogP 4.15, HBA 5, HBD 1, PSA 55.11, QED 0.62
Compound (SMILES): Cc1cccc(C)c1Nc1ncc(-c2cccs2)n2cncc12
InChIKey: DUXVIKPKWVMTAK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc by coupled spectrophotometric enzyme assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 320.42, ALogP 4.82, HBA 5, HBD 1, PSA 42.22, QED 0.59
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1CCCNCCCCCCCCNCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: OPQBNDHJFSLKCI-UHFFFAOYSA-N
Target: Putative silent information regulator 2 (SINGLE PROTEIN), Leishmania infantum
UniProt: A0A6L0XH39
Assay: Inhibition of Leishmania infantum SIR2RP1
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 618.78, ALogP 6.19, HBA 6, HBD 2, PSA 98.82, QED 0.11
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1CCCNCCCCCCCCCNCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: MZFMWJDXNSJHBN-UHFFFAOYSA-N
Target: Putative silent information regulator 2 (SINGLE PROTEIN), Leishmania infantum
UniProt: A0A6L0XH39
Assay: Inhibition of Leishmania infantum SIR2RP1
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 632.8, ALogP 6.58, HBA 6, HBD 2, PSA 98.82, QED 0.1
Compound (SMILES): COc1ccc2c(c1)C(=O)c1nccc3cc4c(c-2c13)OCO4
InChIKey: WLXLLQQGGGHOMA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using ATCI as substrate preincubated for 15 min followed by substrate addition measured after 40 min by Ellman's method
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 305.29, ALogP 3.18, HBA 5, HBD 0, PSA 57.65, QED 0.54
Compound (SMILES): COc1ccc2cc3c4c(cc(OC)c(OC)c4c2c1)C(=O)N3
InChIKey: OQKGOEOSXXHWFQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin)
Measurement: IC50 = 50.28 nM (pChEMBL 7.300000190734863)
Descriptors: MW 309.32, ALogP 3.58, HBA 4, HBD 1, PSA 56.79, QED 0.75
Compound (SMILES): COc1cccc(-c2cnc(Nc3c(C)cccc3Cl)c3cncn23)c1
InChIKey: AEDNJNZFBWLDFK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc by coupled spectrophotometric enzyme assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 364.84, ALogP 5.11, HBA 5, HBD 1, PSA 51.45, QED 0.55
Compound (SMILES): Cc1cccc(Cl)c1Nc1ncc(-c2ccc(F)cc2)n2cncc12
InChIKey: BYXMCBMKAUIREM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc by coupled spectrophotometric enzyme assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 352.8, ALogP 5.24, HBA 4, HBD 1, PSA 42.22, QED 0.55
Compound (SMILES): COc1ccccc1-c1cc(CNCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)on1
InChIKey: WNEBOHSVFNPQCI-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of alpha-1G T-type calcium channel expressed in HEK293 cells by electrophysiological method
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 460.5, ALogP 4.28, HBA 6, HBD 1, PSA 53.77, QED 0.51
Compound (SMILES): Cc1cccc(C)c1Nc1ncc(-c2ccc(F)cc2)n2cncc12
InChIKey: LUYOTNZFWPQNII-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc by coupled spectrophotometric enzyme assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 332.38, ALogP 4.9, HBA 4, HBD 1, PSA 42.22, QED 0.58
Compound (SMILES): Cc1cccc(C)c1Nc1ncc(-c2ccc(OCCN3CCOCC3)cc2)n2cncc12
InChIKey: RCDKTEIYEZIQCO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc by coupled spectrophotometric enzyme assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 443.55, ALogP 4.47, HBA 7, HBD 1, PSA 63.92, QED 0.45
Compound (SMILES): Cc1[nH]ccc(=O)c1Cc1c(Cl)cccc1Cl
InChIKey: ATYBYNDJBFVIJY-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  2340 nM (pChEMBL 5.63100004196167)
Descriptors: MW 268.14, ALogP 3.58, HBA 1, HBD 1, PSA 32.86, QED 0.89
Compound (SMILES): CCCCCCCCc1ccc(NC(=O)[C@H](N)CCP(=O)(O)O)cc1
InChIKey: CSAPJUDXEBTDJR-QGZVFWFLSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Activity at human S1P1 receptor expressed in HEK293T cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 370.43, ALogP 3.42, HBA 3, HBD 4, PSA 112.65, QED 0.33
Compound (SMILES): Cc1cccc(C)c1Nc1ncc(-c2ccc(OCCN3CCCC3)cc2)n2cncc12
InChIKey: DKCHQSQIPABWFR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc by coupled spectrophotometric enzyme assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 427.55, ALogP 5.23, HBA 6, HBD 1, PSA 54.69, QED 0.44
Compound (SMILES): Cc1cccc(C)c1Nc1ncc(-c2ccc(OCC3CCCN(C)C3)cc2)n2cncc12
InChIKey: ZMNIUTKMAXSZLK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc by coupled spectrophotometric enzyme assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 441.58, ALogP 5.48, HBA 6, HBD 1, PSA 54.69, QED 0.43
Compound (SMILES): FC(F)(F)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIKey: AGSFSCDYZMGUGS-UHFFFAOYSA-N
Target: Casein kinase 2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P67874
Assay: Inhibition of Rattus norvegicus (rat) liver cytosolic CK2
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 501.72, ALogP 5.63, HBA 1, HBD 1, PSA 28.68, QED 0.37
Compound (SMILES): CCCCCCCCc1ccc(OC[C@@H](O)CCP(=O)(O)O)cc1
InChIKey: NQXUTXXSTGLUHU-KRWDZBQOSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Activity at human S1P1 receptor expressed in HEK293T cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 358.42, ALogP 3.9, HBA 3, HBD 3, PSA 86.99, QED 0.37
Compound (SMILES): CCCCCCCCc1cccc(NC[C@H](N)CCP(=O)(O)O)c1
InChIKey: IOUZDCFTAPUCET-QGZVFWFLSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Activity at human S1P1 receptor expressed in HEK293T cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 356.45, ALogP 3.9, HBA 3, HBD 4, PSA 95.58, QED 0.32
Compound (SMILES): Cc1cccc(C)c1Nc1ncc(-c2cccc(OCC3CCCN(C)C3)c2)n2cncc12
InChIKey: CMZVYJMYCACHOM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc by coupled spectrophotometric enzyme assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 441.58, ALogP 5.48, HBA 6, HBD 1, PSA 54.69, QED 0.43
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1cc(Br)ccc1Br
InChIKey: UVSVTDVJQAJIFG-VURMDHGXSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Xenopus laevis
UniProt: P70032
Assay: Inhibition of xenopus recombinant Plx1 expressed in Sf21 cells by measuring autophosphorylation by 15-mins kinase assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 360.01, ALogP 3.51, HBA 3, HBD 2, PSA 73.12, QED 0.48
Compound (SMILES): CCCCCCCCc1cccc(NC(=O)[C@H](N)COP(=O)(O)O)c1
InChIKey: MRUSUGVVWGNKFE-MRXNPFEDSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Activity at human S1P1 receptor expressed in HEK293T cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 372.4, ALogP 2.96, HBA 4, HBD 4, PSA 121.88, QED 0.33
Compound (SMILES): Cn1c(S)nc2ccccc21
InChIKey: CDNHLXOFELOEOL-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 164.23, ALogP 1.86, HBA 3, HBD 1, PSA 17.82, QED 0.59
Compound (SMILES): CCCCCCCCc1cccc(NC(=O)[C@H](N)CCP(=O)(O)O)c1
InChIKey: FMLHSOGKNHADEE-QGZVFWFLSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Activity at human S1P4 receptor expressed in HEK293T cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 370.43, ALogP 3.42, HBA 3, HBD 4, PSA 112.65, QED 0.33
Compound (SMILES): CCCCCCCCc1ccc(NC(=O)[C@@H](N)CCP(=O)(O)O)cc1
InChIKey: CSAPJUDXEBTDJR-KRWDZBQOSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Activity at human S1P1 receptor expressed in HEK293T cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 370.43, ALogP 3.42, HBA 3, HBD 4, PSA 112.65, QED 0.33
Compound (SMILES): Cn1c(S)nc2ccc(Cl)cc21
InChIKey: XRYCITIXNWOZBI-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human chymotrypsin-like beta 5i subunit of iCP using suc-LLVY-AMC as flurogenic substrate for 90 mins by fluorescence-based assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 198.68, ALogP 2.52, HBA 3, HBD 1, PSA 17.82, QED 0.64
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCNCc3cc(-c4ccccc4C(F)(F)F)no3)CC2)c1
InChIKey: NJXHRBPCCZIYSW-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of alpha-1G T-type calcium channel expressed in HEK293 cells by electrophysiological method
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 498.47, ALogP 5.29, HBA 5, HBD 1, PSA 44.54, QED 0.35
Compound (SMILES): CCCCCCCCc1ccc(NC(=O)[C@H](N)COP(=O)(O)O)cc1
InChIKey: MYSPJHRAIVKWQS-MRXNPFEDSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Activity at human S1P4 receptor expressed in HEK293T cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 372.4, ALogP 2.96, HBA 4, HBD 4, PSA 121.88, QED 0.33
Compound (SMILES): CCCCCCCCCCc1ccc(NC(=O)[C@H](N)CCP(=O)(O)O)cc1
InChIKey: SVRDRLVEBSVBGO-LJQANCHMSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Activity at human S1P1 receptor expressed in HEK293T cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 398.48, ALogP 4.2, HBA 3, HBD 4, PSA 112.65, QED 0.28
Compound (SMILES): CCCCCCCCCCc1ccc(NC(=O)[C@H](N)CC(F)OP(=O)(O)O)cc1
InChIKey: AOBJVCONKJVQNW-MRTLOADZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Activity at human S1P1 receptor expressed in HEK293T cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 432.47, ALogP 4.43, HBA 4, HBD 4, PSA 121.88, QED 0.24
Compound (SMILES): CCCCCCc1ccc(OC[C@@H](N)CCP(=O)(O)O)cc1
InChIKey: WHPOXXOGXRRLNK-HNNXBMFYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Activity at human S1P1 receptor expressed in HEK293T cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 329.38, ALogP 3.08, HBA 3, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): CCCCCCc1ccc(OC[C@H](N)CCP(=O)(O)O)cc1
InChIKey: WHPOXXOGXRRLNK-OAHLLOKOSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Activity at human S1P1 receptor expressed in HEK293T cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 329.38, ALogP 3.08, HBA 3, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): COc1c(O)cc2c3c(cc4ccc(O)cc4c13)NC2=O
InChIKey: PFXGXKFPTAJYHV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDC2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 281.27, ALogP 2.98, HBA 4, HBD 3, PSA 78.79, QED 0.6
Compound (SMILES): Cc1ccc(N2CCN(CCNCc3cc(-c4ccccc4C(F)(F)F)no3)CC2)c(C)c1
InChIKey: SQEFMAJJBYCCFF-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of alpha-1G T-type calcium channel expressed in HEK293 cells by electrophysiological method
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 458.53, ALogP 4.89, HBA 5, HBD 1, PSA 44.54, QED 0.51
Compound (SMILES): COc1ccccc1-c1cc(CNCCN2CCN(c3ccc(C)cc3C)CC2)on1
InChIKey: GKFBOAPWTJBRLW-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of alpha-1G T-type calcium channel expressed in HEK293 cells by electrophysiological method
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 420.56, ALogP 3.88, HBA 6, HBD 1, PSA 53.77, QED 0.56
Compound (SMILES): COc1cccc(-c2cnc(Nc3c(C)cccc3C)c3cncn23)c1
InChIKey: ZCLXAXHTAJEMAU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc by coupled spectrophotometric enzyme assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 344.42, ALogP 4.77, HBA 5, HBD 1, PSA 51.45, QED 0.58
Compound (SMILES): Cc1cccc(C)c1Nc1ncc(-c2ccc(C#N)cc2)n2cncc12
InChIKey: BRHJCEZSRUWRCI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc by coupled spectrophotometric enzyme assay
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 339.4, ALogP 4.63, HBA 5, HBD 1, PSA 66.01, QED 0.59
Compound (SMILES): COc1ccc(-c2cnc(Nc3c(C)cccc3C)c3cncn23)cc1OC
InChIKey: BDAMKFRNKDCHBQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc by coupled spectrophotometric enzyme assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 374.44, ALogP 4.77, HBA 6, HBD 1, PSA 60.68, QED 0.54
Compound (SMILES): Cc1cccc(C)c1Nc1nccn2cncc12
InChIKey: YZINSVARUHMMPT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc by coupled spectrophotometric enzyme assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 238.29, ALogP 3.09, HBA 4, HBD 1, PSA 42.22, QED 0.75
Compound (SMILES): COc1ccc2c(c1O)-c1c(O)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIKey: WHFUDAOCYRYAKQ-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 327.38, ALogP 2.87, HBA 5, HBD 2, PSA 62.16, QED 0.89
Compound (SMILES): Cc1cccc(C)c1Nc1ncc(-c2ccc(C(F)(F)F)cc2)n2cncc12
InChIKey: VRVGLVVHYUBNOR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc by coupled spectrophotometric enzyme assay
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 382.39, ALogP 5.78, HBA 4, HBD 1, PSA 42.22, QED 0.49
Compound (SMILES): Cc1cccc(C)c1Nc1ncc(-c2ccc(N(C)C)cc2)n2cncc12
InChIKey: VVCRTDDAJFLIBC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc by coupled spectrophotometric enzyme assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 357.46, ALogP 4.82, HBA 5, HBD 1, PSA 45.46, QED 0.57
Compound (SMILES): CC1CCN(CCCNC(=O)c2ccc3c(=O)n(Cc4ccc(Cl)cc4)c(=S)[nH]c3c2)CC1
InChIKey: DBDVPOWGJBLQMN-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of alpha-1G T-type calcium channel expressed in HEK293 cells by electrophysiological method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 485.05, ALogP 4.61, HBA 5, HBD 2, PSA 70.13, QED 0.38
Compound (SMILES): CCCCN(C)CCNC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1
InChIKey: DALITDJYFXCYJY-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of alpha-1G T-type calcium channel expressed in HEK293 cells by electrophysiological method
Measurement: IC50 = 11370 nM (pChEMBL 4.940000057220459)
Descriptors: MW 459.02, ALogP 4.22, HBA 5, HBD 2, PSA 70.13, QED 0.47
Compound (SMILES): O=C(NCCCN1CCCCCC1)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1
InChIKey: UZZPIJHVKRFWSO-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of alpha-1G T-type calcium channel expressed in HEK293 cells by electrophysiological method
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 485.05, ALogP 4.76, HBA 5, HBD 2, PSA 70.13, QED 0.37
Compound (SMILES): CCOC(=O)C12CC1/C(=N/O)c1ccccc1O2
InChIKey: FXCTZFMSAHZQTR-SDNWHVSQSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 75686.3 nM (pChEMBL 4.119999885559082)
Descriptors: MW 247.25, ALogP 1.58, HBA 5, HBD 1, PSA 68.12, QED 0.49
Compound (SMILES): CCN1CCN(CCCNC(=O)c2ccc3c(=O)n(Cc4ccc(Cl)cc4)c(=S)[nH]c3c2)CC1
InChIKey: RBOVXEFKHMMWCB-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of alpha-1G T-type calcium channel expressed in HEK293 cells by electrophysiological method
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 500.07, ALogP 3.52, HBA 6, HBD 2, PSA 73.37, QED 0.37
Compound (SMILES): O=C(NCCCN1CCOCC1)c1ccc2c(=O)n(Cc3ccccc3)c(=S)[nH]c2c1
InChIKey: DNATVQWKIMNHCU-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 438.55, ALogP 2.56, HBA 6, HBD 2, PSA 79.36, QED 0.44
Compound (SMILES): CN(CCCNC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1)Cc1ccccc1
InChIKey: JTMRKLOTJUIIGB-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of alpha-1G T-type calcium channel expressed in HEK293 cells by electrophysiological method
Measurement: IC50 = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 507.06, ALogP 5.01, HBA 5, HBD 2, PSA 70.13, QED 0.25
Compound (SMILES): CN(C)CCNC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1
InChIKey: NIJFRYNRMDOHQG-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 416.93, ALogP 3.05, HBA 5, HBD 2, PSA 70.13, QED 0.61
Compound (SMILES): O=C(NCCCN1CCCCC1)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1
InChIKey: CVLYHSZLPSAYEW-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of alpha-1G T-type calcium channel expressed in HEK293 cells by electrophysiological method
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 471.03, ALogP 4.37, HBA 5, HBD 2, PSA 70.13, QED 0.4
Compound (SMILES): CN1CCN(C(=O)c2ccc3c(=O)n(Cc4ccc(Cl)cc4)c(=S)[nH]c3c2)CC1
InChIKey: KZCCOJSSVNZXEE-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of alpha-1G T-type calcium channel expressed in HEK293 cells by electrophysiological method
Measurement: IC50 = 11390 nM (pChEMBL 4.940000057220459)
Descriptors: MW 428.95, ALogP 3.15, HBA 5, HBD 1, PSA 61.34, QED 0.65