lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cccc(NC(=O)Nc2ccon2)c1)Nc1ccon1
InChIKey: JQGIQOQDUCKAKF-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10111
Assay: In vitro inhibition of the rotamase activity of cyclophilin A (CyPA)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 328.29, ALogP 2.95, HBA 6, HBD 4, PSA 134.32, QED 0.58
Compound (SMILES): Nc1nc(N)c(CCCCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(=O)[nH]1
InChIKey: LNUHUIPUTGDPDG-AWEZNQCLSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: In vitro inhibition of hog liver GAR transformylase with (6R)-10-formyl-FH4 as cofactor
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 431.45, ALogP 0.55, HBA 7, HBD 6, PSA 201.49, QED 0.27
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(NC(=O)c2cc(Cl)cc(Cl)c2)c1
InChIKey: OLWMPQAMLNTFCC-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10111
Assay: In vitro inhibition of the rotamase activity of cyclophilin A (CyPA)
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 468.26, ALogP 6.91, HBA 2, HBD 3, PSA 70.23, QED 0.39
Compound (SMILES): CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC)C(=O)C(=O)NCC(N)=O
InChIKey: KQALCRPMBIPVPP-DHXJALRNSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibitory concentration against HCV NS3 protease was determined
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 672.83, ALogP 0.67, HBA 9, HBD 6, PSA 231.44, QED 0.11
Compound (SMILES): CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC)C(=O)C(=O)NCC(=O)OC
InChIKey: VEEIFGBXLOQKKF-FTVGXNHISA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibitory concentration against HCV NS3 protease was determined
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 687.84, ALogP 1.36, HBA 10, HBD 5, PSA 214.65, QED 0.1
Compound (SMILES): C#CCNC(=O)C(=O)[C@H](CC)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC
InChIKey: LFQIKGPKOCKYBC-FVCDFAAQSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibitory concentration against HCV NS3 protease was determined
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 653.82, ALogP 1.82, HBA 8, HBD 5, PSA 188.35, QED 0.12
Compound (SMILES): CN(C)c1ccc(NC(=O)Nc2cc(NC(=O)Nc3ccc(N(C)C)cc3)c(Br)cc2Br)cc1
InChIKey: LVGKMRCQDOKSGA-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10111
Assay: In vitro inhibition of the rotamase activity of cyclophilin A (CyPA)
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 590.32, ALogP 6.63, HBA 4, HBD 4, PSA 88.74, QED 0.26
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccc(NC(=O)c2cc(Cl)cc(Cl)c2)c1
InChIKey: SVWKENWRMBXWBG-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10111
Assay: In vitro inhibition of the rotamase activity of cyclophilin A (CyPA)
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 400.26, ALogP 5.89, HBA 2, HBD 3, PSA 70.23, QED 0.51
Compound (SMILES): CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1
InChIKey: ALOBUEHUHMBRLE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 384.59, ALogP 4.16, HBA 4, HBD 2, PSA 69.64, QED 0.47
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cnc(CN)cc1c2C
InChIKey: ADNLUFXEHHIHND-NRFANRHFSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Minimum concentration that produced 50% fragmentation of DNA was measured in the presence of excess calf thymus topoisomerase.
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 392.42, ALogP 1.24, HBA 8, HBD 2, PSA 120.33, QED 0.49
Compound (SMILES): CN1C[C@@H](C(=O)c2ccc(F)cc2)[C@H](c2ccc(F)cc2)C1
InChIKey: BRTUVYIEVZPBTD-DLBZAZTESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at Dopamine transporter in rat cortex.
Measurement: Ki = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 301.34, ALogP 3.49, HBA 2, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): CCc1c2c(nc3cnc(C(=O)NCCN(C)C)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIKey: OBNWVUOXMBHEHN-SANMLTNESA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: In vitro fragmentation of DNA in the presence of excess calf thymus topoisomerase.
Measurement: IC50 = 9328 nM (pChEMBL 5.03000020980835)
Descriptors: MW 491.55, ALogP 1.33, HBA 9, HBD 2, PSA 126.65, QED 0.39
Compound (SMILES): COc1ccc(C(=O)[C@@H]2CN(C)C[C@H]2c2ccc(Cl)cc2)cc1
InChIKey: BJLIVVSDLXNEDM-ZWKOTPCHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at Dopamine transporter in rat cortex.
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 329.83, ALogP 3.88, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CN1C[C@@H](C(=O)c2ccccc2)[C@H](c2ccccc2)C1
InChIKey: SYPUBBORRYKBCW-DLBZAZTESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at Dopamine transporter in rat cortex.
Measurement: Ki = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 265.36, ALogP 3.21, HBA 2, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): CCOC(=O)c1cc2c(CC)c3c(nc2cn1)-c1cc2c(c(=O)n1C3)COC(=O)[C@]2(O)CC
InChIKey: LGGHNXJJDWXYGA-DEOSSOPVSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: In vitro fragmentation of DNA in the presence of excess calf thymus topoisomerase.
Measurement: IC50 = 949 nM (pChEMBL 6.019999980926514)
Descriptors: MW 449.46, ALogP 2.21, HBA 9, HBD 1, PSA 120.61, QED 0.47
Compound (SMILES): CN1C[C@@H](C(=O)c2cccc(C(F)(F)F)c2)[C@H](c2ccc(Cl)cc2)C1
InChIKey: AHZUCLYTAPMAGO-DLBZAZTESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at Dopamine transporter in rat cortex.
Measurement: Ki = 3170 nM (pChEMBL 5.5)
Descriptors: MW 367.8, ALogP 4.89, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): O=C(O)c1cn(C(CO)c2ccccc2)cn1
InChIKey: LPYQWWMMDQOAQT-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P00813
Assay: Inhibition constant against human adenosine deaminase was determined
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 232.24, ALogP 1.16, HBA 4, HBD 2, PSA 75.35, QED 0.83
Compound (SMILES): CCc1c2c(nc3cnc(C#CCN(C)C)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIKey: FBRXHZYCSMDNLY-SANMLTNESA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: In vitro fragmentation of DNA in the presence of excess calf thymus topoisomerase.
Measurement: IC50 = 1331 nM (pChEMBL 5.880000114440918)
Descriptors: MW 458.52, ALogP 1.95, HBA 8, HBD 1, PSA 97.55, QED 0.37
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2C(c2cccc(Br)c2)C1
InChIKey: AJFLQDIECOEENG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Compound was evaluated for affinity towards dopamine D1-like receptor in homogenate of caudate putamen tissue from rat brain
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 366.69, ALogP 4.43, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): CCc1c2c(nc3cnc(CCCN(C)C)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIKey: BTWDAJHCLCCIJI-SANMLTNESA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: In vitro fragmentation of DNA in the presence of excess calf thymus topoisomerase.
Measurement: IC50 = 1494 nM (pChEMBL 5.829999923706055)
Descriptors: MW 462.55, ALogP 2.53, HBA 8, HBD 1, PSA 97.55, QED 0.44
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cnc(C#CCN3CCOCC3)cc1c2C
InChIKey: HDSBLBBFTGSOJN-MHZLTWQESA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: In vitro fragmentation of DNA in the presence of excess calf thymus topoisomerase.
Measurement: IC50 = 1113 nM (pChEMBL 5.949999809265137)
Descriptors: MW 486.53, ALogP 1.47, HBA 9, HBD 1, PSA 106.78, QED 0.34
Compound (SMILES): CCc1c2c(nc3cnc(C#CCN)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIKey: ZYJYFNOPNQCWNY-DEOSSOPVSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Minimum concentration that produced 50% fragmentation of DNA was measured in the presence of excess calf thymus topoisomerase.
Measurement: IC50 = 1075 nM (pChEMBL 5.96999979019165)
Descriptors: MW 430.46, ALogP 1.35, HBA 8, HBD 2, PSA 120.33, QED 0.36
Compound (SMILES): CN1C[C@@H](C(=O)c2ccccn2)[C@H](c2ccccc2)C1
InChIKey: ZYZPGKZYHIMRSG-LSDHHAIUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at Dopamine transporter in rat cortex.
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 266.34, ALogP 2.61, HBA 3, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): CN1C[C@@H](C(=O)c2ccccc2Cl)[C@H](c2ccc(Cl)cc2)C1
InChIKey: TZYCOGSJLNLMCK-JKSUJKDBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at Dopamine transporter in rat cortex.
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 334.25, ALogP 4.52, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)Nc1cccc(NC(=O)c2cc(Cl)cc(Cl)c2)c1
InChIKey: HUXQGPRFJHZTRO-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10111
Assay: In vitro inhibition of the rotamase activity of cyclophilin A (CyPA)
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 489.4, ALogP 7.41, HBA 2, HBD 2, PSA 58.2, QED 0.28
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)Nc1cccc(NC(=O)c2cc(Cl)cc(Cl)c2)c1
InChIKey: CVOIMSUWBGEDSR-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10111
Assay: In vitro inhibition of the rotamase activity of cyclophilin A (CyPA)
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 449.34, ALogP 6.58, HBA 2, HBD 2, PSA 58.2, QED 0.36
Compound (SMILES): Cc1ccc([C@@H]2CN(c3ccccc3)C[C@H]2C(=O)c2ccc(F)cc2)cc1
InChIKey: QZYGLNHINUUFHC-XZOQPEGZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at Dopamine transporter in rat cortex.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 359.44, ALogP 5.24, HBA 2, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cnc(Br)cc1c2C
InChIKey: WBLBIGPXRKCBEI-FQEVSTJZSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: In vitro fragmentation of DNA in the presence of excess calf thymus topoisomerase.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 442.27, ALogP 2.55, HBA 7, HBD 1, PSA 94.31, QED 0.36
Compound (SMILES): COc1ccccc1C(=O)[C@@H]1CN(c2ccccc2)C[C@H]1c1ccc(Cl)cc1
InChIKey: GLKLIRYNARPNEY-FCHUYYIVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at Dopamine transporter in rat cortex.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 391.9, ALogP 5.45, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): NC(=O)c1cn(C(CO)c2ccccc2)cn1
InChIKey: VZRIWPRGGIRLSD-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P00813
Assay: Inhibition constant against human adenosine deaminase was determined
Measurement: Ki = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 231.25, ALogP 0.56, HBA 4, HBD 2, PSA 81.14, QED 0.81
Compound (SMILES): OCc1cn(C(CO)c2ccccc2)cn1
InChIKey: UDSFQNUEBVICJU-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P00813
Assay: Inhibition constant against human adenosine deaminase was determined
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 218.26, ALogP 0.96, HBA 4, HBD 2, PSA 58.28, QED 0.8
Compound (SMILES): O=C(c1ccccc1)[C@@H]1CN(c2ccccc2)C[C@H]1c1ccc(Cl)cc1
InChIKey: IKZMLJRPGOEGAR-FCHUYYIVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at Dopamine transporter in rat cortex.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 361.87, ALogP 5.44, HBA 2, HBD 0, PSA 20.31, QED 0.58
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1cccc(NC(=O)c2cc(Cl)cc(Cl)c2)c1
InChIKey: GQHPKNVJWHPPSS-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10111
Assay: In vitro inhibition of the rotamase activity of cyclophilin A (CyPA)
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 449.34, ALogP 6.58, HBA 2, HBD 2, PSA 58.2, QED 0.36
Compound (SMILES): O=C(c1cccs1)[C@@H]1CN(c2ccccc2)C[C@H]1c1ccccc1
InChIKey: NYKDONRYYINACD-RBUKOAKNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at Dopamine transporter in rat cortex.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.46, ALogP 4.85, HBA 3, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): O=C(c1ccccn1)[C@@H]1CN(c2ccccc2)C[C@H]1c1ccccc1
InChIKey: LKWPGQMNTLMERH-VQTJNVASSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at Dopamine transporter in rat cortex.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 328.42, ALogP 4.18, HBA 3, HBD 0, PSA 33.2, QED 0.67
Compound (SMILES): CN1C[C@@H](C(=O)c2cccs2)[C@H](c2ccc(Cl)cc2)C1
InChIKey: DQDLEPZVHJFUCX-UONOGXRCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at Dopamine transporter in rat cortex.
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 305.83, ALogP 3.93, HBA 3, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): CCCCCCCCCC[C@H](O)[C@H]1CC[C@@H]([C@@H]2CC[C@H]([C@H](O)CCCCCCCCCC[C@@H](O)CC3=C[C@@H](C)OC3=O)O2)O1
InChIKey: MBABCNBNDNGODA-UXYZVLHJSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Concentration required for the inhibition of NADH oxidase in submitochondrial particles from beef heart
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 622.93, ALogP 7.86, HBA 7, HBD 3, PSA 105.45, QED 0.07
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RJKFOVLPORLFTN-LEKSSAKUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity towards cytochrome P450 2C9
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 314.47, ALogP 4.72, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): CCc1c2c(nc3cnc(CN)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIKey: FHABPYKLSIDMAX-QFIPXVFZSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: In vitro fragmentation of DNA in the presence of excess calf thymus topoisomerase.
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 406.44, ALogP 1.5, HBA 8, HBD 2, PSA 120.33, QED 0.49
Compound (SMILES): CN1C[C@@H](C(=O)c2ccc(Cl)cc2)[C@H](c2ccccc2)C1
InChIKey: GWFPZNWTHIITBJ-DLBZAZTESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at Dopamine transporter in rat cortex.
Measurement: Ki = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 299.8, ALogP 3.87, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CCc3ccccc32)CC1
InChIKey: NQEGSKXLUMFKJZ-XMMPIXPASA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: In vitro growth hormone release was determined in rat pituitary cell assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 458.61, ALogP 3.44, HBA 3, HBD 3, PSA 91.22, QED 0.55
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCN(C)C
InChIKey: MBTDIENWIYANIG-GDNBJRDFSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Inhibition of recombinant human His6-tagged AMPK alpha1 using ULight CRBtide as substrate incubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 370.43, ALogP 2.55, HBA 3, HBD 3, PSA 77.23, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)c3c(-c4ccccc4)csc3n(C)c2=O)CC1
InChIKey: BEJGRQHTUSMJBJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity towards rat Alpha-1A adrenergic receptor
Measurement: Ki = 2.62 nM (pChEMBL 8.579999923706055)
Descriptors: MW 476.6, ALogP 3.26, HBA 8, HBD 0, PSA 59.71, QED 0.43
Compound (SMILES): c1ccc(CN2CC(C3=NCCN3)Oc3ccccc32)cc1
InChIKey: ZUSUAMQUCDPBNO-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: In vitro binding affinity determined against imidazoline receptor I-1 from rabbit kidney preparation
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 293.37, ALogP 2.46, HBA 4, HBD 1, PSA 36.86, QED 0.94
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCc1ccncc1
InChIKey: DIKCCHQBRVVDJR-YVLHZVERSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2
Measurement: IC50 < 160 nM (pChEMBL 6.796000003814697)
Descriptors: MW 390.42, ALogP 3.59, HBA 3, HBD 3, PSA 86.88, QED 0.6
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCN1CCOCC1
InChIKey: HGAQQKPBNGSIMU-ATVHPVEESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 412.47, ALogP 2.33, HBA 4, HBD 3, PSA 86.46, QED 0.66
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccccc32)c(C)c1CCCN1CCN(C)CC1
InChIKey: LPLGZUZPKACGSS-HKWRFOASSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 378.52, ALogP 3.3, HBA 3, HBD 2, PSA 51.37, QED 0.79
Compound (SMILES): c1cc2cc(C3=NCCN3)ccc2[nH]1
InChIKey: RGYRBHYUJLLHBZ-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 185.23, ALogP 1.52, HBA 2, HBD 2, PSA 40.18, QED 0.69
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(Cl)cc32)c1C
InChIKey: XPLJEFSRINKZLC-ATVHPVEESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 414.94, ALogP 3.85, HBA 3, HBD 3, PSA 77.23, QED 0.6
Compound (SMILES): CC(C)c1ccccc1OCC1=NCCN1
InChIKey: GFYSWQDCHLWRMQ-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 218.3, ALogP 2.19, HBA 3, HBD 1, PSA 33.62, QED 0.84
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCNSC(=S)N2CCOCC2)s1
InChIKey: VUNIFGGEGAVCOL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I (CAI)
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 412.54, ALogP -0.63, HBA 10, HBD 3, PSA 139.54, QED 0.24
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/SC(=S)N1CCOCC1
InChIKey: UKESULUDTYESMF-IZZDOVSWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I (CAI)
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 355.49, ALogP -0.71, HBA 9, HBD 1, PSA 102.81, QED 0.55
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12
InChIKey: UMUPQWIGCOZEOY-JOCHJYFZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding Affinity against Growth hormone secretagogue receptor of swine using [35S]MK-0677 as radioligand
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 528.68, ALogP 1.77, HBA 6, HBD 2, PSA 122.04, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(NSC(=S)N2CCOCC2)c(Br)c1
InChIKey: YTSBPLDWEZQGRY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I (CAI)
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 412.36, ALogP 1.77, HBA 6, HBD 2, PSA 84.66, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(NSC(=S)N2CCOCC2)c(F)c1
InChIKey: SIVVDXJFXNZRGL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I (CAI)
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 351.45, ALogP 1.15, HBA 6, HBD 2, PSA 84.66, QED 0.62
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CCCc3ccccc32)CC1
InChIKey: SJLGCGOOPPOGQQ-RUZDIDTESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: In vitro growth hormone release was determined in rat pituitary cell assay
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 472.63, ALogP 3.83, HBA 3, HBD 3, PSA 91.22, QED 0.53
Compound (SMILES): NS(=O)(=O)c1nnc(NSC(=S)N2CCOCC2)s1
InChIKey: QSCXUBQIKQZMSG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I (CAI)
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 341.47, ALogP -0.14, HBA 9, HBD 2, PSA 110.44, QED 0.57
Compound (SMILES): O=C(O)CN1C(=O)c2cccc3cc(C(=O)CCl)cc(c23)C1=O
InChIKey: BGUWADBVVHBXET-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Compound was evaluated for the inhibition of Rat Lens Aldose reductase (RLAR)
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 331.71, ALogP 1.94, HBA 4, HBD 1, PSA 91.75, QED 0.52
Compound (SMILES): CCc1c2c(nc3cnc(C#N)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIKey: YHFOIKXOOLBZHV-QFIPXVFZSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: In vitro fragmentation of DNA in the presence of excess calf thymus topoisomerase.
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 402.41, ALogP 1.91, HBA 8, HBD 1, PSA 118.1, QED 0.51
Compound (SMILES): COc1ccc(-c2cnc(-c3ccc(S(=O)(=O)NC(C(=O)O)C(C)C)cc3)o2)cc1
InChIKey: QGOLLUPJBACRFO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 430.48, ALogP 3.4, HBA 6, HBD 2, PSA 118.73, QED 0.56
Compound (SMILES): c1ccc2c(C3=NCCN3)cccc2c1
InChIKey: MDCXOIKCXHEYQK-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 196.25, ALogP 2.19, HBA 2, HBD 1, PSA 24.39, QED 0.74
Compound (SMILES): c1ccc2c(c1)Oc1ccccc1C2C1=NCCN1
InChIKey: OOZRSNQXSFEXBA-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 250.3, ALogP 2.93, HBA 3, HBD 1, PSA 33.62, QED 0.84
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@]2(CC(=O)c3ccccc3O2)C1
InChIKey: KXMBIAQXUZZYJL-DFHRPNOPSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: In vitro growth hormone release was determined in rat pituitary cell assay
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 488.59, ALogP 2.96, HBA 5, HBD 3, PSA 117.52, QED 0.51
Compound (SMILES): CNC(=O)[C@@H](CC(=O)[C@H](CC(C)C)[C@H](CSc1ccccc1)C(=O)NO)Cc1ccccc1
InChIKey: SOGUXTBLQCIBBA-MZYLBHOOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 470.64, ALogP 4.13, HBA 5, HBD 3, PSA 95.5, QED 0.23
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cnc(C#N)cc1c2C
InChIKey: QBEZNPSUEOUWPW-NRFANRHFSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: In vitro fragmentation of DNA in the presence of excess calf thymus topoisomerase.
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 388.38, ALogP 1.65, HBA 8, HBD 1, PSA 118.1, QED 0.49
Compound (SMILES): C[C@@H](CN1CCN(c2cc(F)c(F)cc2F)CC1)N1C(=O)CC2(CCCC2)CC1=O
InChIKey: WCWNYVYNQAPOOX-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OHDPAT from 5-HT1A receptor in rat hippocampal membranes after 30 mins
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 423.48, ALogP 3.32, HBA 4, HBD 0, PSA 43.86, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1
InChIKey: AYYCFGDXLUPJAQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human cloned Alpha-1A adrenergic receptor
Measurement: Ki = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 385.51, ALogP 2.53, HBA 5, HBD 0, PSA 53.09, QED 0.73
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(Br)cc32)c1C
InChIKey: IVURVTQZRJNNOE-ATVHPVEESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 459.39, ALogP 3.96, HBA 3, HBD 3, PSA 77.23, QED 0.55
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccccc32)c1C
InChIKey: UJGXTMZILSGDLG-LGMDPLHJSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Inhibition of recombinant human His6-tagged AMPK alpha1 using ULight CRBtide as substrate incubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 380.49, ALogP 3.2, HBA 3, HBD 3, PSA 77.23, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3scc(-c4cccc(C)c4)c3c2=O)CC1
InChIKey: PANBMHHKBRMYAL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity towards rat Alpha-1A adrenergic receptor
Measurement: Ki = 3.47 nM (pChEMBL 8.460000038146973)
Descriptors: MW 476.6, ALogP 3.56, HBA 7, HBD 1, PSA 70.57, QED 0.46
Compound (SMILES): O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: BAINIUMDFURPJM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibitory activity against Tritiated [3H]- mepyramine binding to Histamine H1 receptor in guinea pig cerebral cortex
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 426.56, ALogP 4.13, HBA 4, HBD 1, PSA 44.27, QED 0.48
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC1)Cc1ccccc1C2O
InChIKey: MTTHLYGQGYOPFK-MIHMCVIASA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: In vitro growth hormone release was determined in rat pituitary cell assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 474.61, ALogP 2.83, HBA 4, HBD 4, PSA 111.45, QED 0.46
Compound (SMILES): COc1ccc(-c2cnc(-c3ccc(S(=O)(=O)NC(C(=O)O)C(C)C)cc3)s2)cc1
InChIKey: ZAMDOHCMZRPYMW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 446.55, ALogP 3.87, HBA 6, HBD 2, PSA 105.59, QED 0.54
Compound (SMILES): c1ccc(C2=NCCCN2)cc1
InChIKey: MNLNQEMXGZMOEI-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 160.22, ALogP 1.43, HBA 2, HBD 1, PSA 24.39, QED 0.66
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCC2(Cc3ccccc3C2=O)C1
InChIKey: AMDHVNLGQMUVQY-YFIOFSHDSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: In vitro growth hormone release was determined in rat pituitary cell assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 472.59, ALogP 2.98, HBA 4, HBD 3, PSA 108.29, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(CCCn2c(=O)[nH]c3scc(-c4ccccc4)c3c2=O)CC1
InChIKey: MOYXTVNKHXOQKG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity towards rat Alpha-1A adrenergic receptor
Measurement: Ki = 9.58 nM (pChEMBL 8.020000457763672)
Descriptors: MW 476.6, ALogP 3.64, HBA 7, HBD 1, PSA 70.57, QED 0.44
Compound (SMILES): COc1ccc(-c2cnc(-c3ccc(S(=O)(=O)NC(C(=O)NO)C(C)C)cc3)s2)cc1
InChIKey: PTDAGIOFVRAOTJ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 461.57, ALogP 3.29, HBA 7, HBD 3, PSA 117.62, QED 0.35
Compound (SMILES): CCCCCCCCCC[C@H](O)[C@H]1CC[C@@H]([C@@H]2CC[C@H]([C@H](O)CCCCCCCC[C@@H](O)CC3=C[C@@H](C)OC3=O)O2)O1
InChIKey: YVZIPERWMPDEIZ-MYOXYHNISA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Concentration required for the inhibition of NADH oxidase in submitochondrial particles from beef heart
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 594.87, ALogP 7.08, HBA 7, HBD 3, PSA 105.45, QED 0.09
Compound (SMILES): Cc1cc(C)c(/C=C2\C(=O)Nc3ccccc32)[nH]1
InChIKey: WUWDLXZGHZSWQZ-WQLSENKSSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Evaluated for inhibitory activity towards p60 c-Src tyrosine kinase
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 238.29, ALogP 3.12, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3sccc3c2=O)CC1
InChIKey: HESSOZXPIKFUEI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity towards rat Alpha-1A adrenergic receptor
Measurement: Ki = 0.523 nM (pChEMBL 9.279999732971191)
Descriptors: MW 386.48, ALogP 1.58, HBA 7, HBD 1, PSA 70.57, QED 0.72
Compound (SMILES): CCCCCCCCCC[C@H](O)[C@H]1CC[C@@H]([C@@H]2CC[C@H]([C@H](O)CCCCCCCCCCCCC3=C[C@@H](C)OC3=O)O2)O1
InChIKey: URLVCROWVOSNPT-XWWWTYMSSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Concentration required for the inhibition of NADH oxidase in submitochondrial particles from beef heart
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 606.93, ALogP 8.89, HBA 6, HBD 2, PSA 85.22, QED 0.08
Compound (SMILES): NC(=O)c1cn(C(CO)CCc2ccccc2)cn1
InChIKey: ZUYUIKKHHBEVHL-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P00813
Assay: Inhibition constant against human adenosine deaminase was determined
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 259.31, ALogP 1.15, HBA 4, HBD 2, PSA 81.14, QED 0.82
Compound (SMILES): COC(=O)c1cn(C(CO)c2ccccc2)cn1
InChIKey: KSASRRZGFKXVMY-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P00813
Assay: Inhibition constant against human adenosine deaminase was determined
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 246.27, ALogP 1.25, HBA 5, HBD 1, PSA 64.35, QED 0.82
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccccc32)c(C)c1CCC(=O)O
InChIKey: NHFDRBXTEDBWCZ-ZROIWOOFSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of N-terminal GST-tagged Flt1 using poly(Glu,Tyr) as substrate after 60 mins by alphascreen assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 310.35, ALogP 3.14, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC1)CC(O)c1ccccc1O2
InChIKey: PUVBQTVEVHFOGU-WTQRLHSKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: In vitro growth hormone release was determined in rat pituitary cell assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 490.6, ALogP 2.81, HBA 5, HBD 4, PSA 120.68, QED 0.44
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@@H](CC(=O)O)NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@@H](NC(=O)OCc3ccccc3)C(=O)N12
InChIKey: DRQVDSCOJCYNGL-QGWJVEIISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]propionyl-CCK-8 specific binding to rat pancreatic Cholecystokinin type A receptor
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 694.79, ALogP 4.92, HBA 6, HBD 6, PSA 181.96, QED 0.11
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@@H](CC(=O)O)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@H](NC(=O)OCc3ccccc3)C(=O)N21
InChIKey: DRQVDSCOJCYNGL-PQMADMOESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]propionyl-CCK-8 specific binding to rat pancreatic Cholecystokinin type A receptor
Measurement: IC50 = 324.2 nM (pChEMBL 6.489999771118164)
Descriptors: MW 694.79, ALogP 4.92, HBA 6, HBD 6, PSA 181.96, QED 0.11
Compound (SMILES): O=C(N[C@H]1C[C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)O)N2C1=O)OCc1ccccc1
InChIKey: FORCEXNNBSDSEI-NFGXINMFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of [3H]propionyl-CCK-8 binding to rat pancreatic membranes at Cholecystokinin type A receptor.
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 566.61, ALogP 3.47, HBA 5, HBD 4, PSA 140.83, QED 0.26
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3sc(C)c(-c4ccccc4)c3c2=O)CC1
InChIKey: MTWNRUIQFUUTJU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity towards rat Alpha-1A adrenergic receptor
Measurement: Ki = 1.97 nM (pChEMBL 8.710000038146973)
Descriptors: MW 476.6, ALogP 3.56, HBA 7, HBD 1, PSA 70.57, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(CNSC(=S)N2CCOCC2)cc1
InChIKey: MPKKJVTWOUWCLQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I (CAI)
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 347.49, ALogP 0.69, HBA 6, HBD 2, PSA 84.66, QED 0.61
Compound (SMILES): COc1ccc(-c2cnc(-c3ccc(S(=O)(=O)NC(CCC(=O)O)C(=O)O)cc3)s2)cc1
InChIKey: BDLOAWYPUGHWAJ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 476.53, ALogP 3.08, HBA 7, HBD 3, PSA 142.89, QED 0.41
Compound (SMILES): c1cc2c3c(c1)OC(C1=NCCN1)CN3CCCC2
InChIKey: CEAKDQVDDQMVIY-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: In vitro binding affinity determined against imidazoline receptor I-1 from rabbit kidney preparation
Measurement: Ki = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 257.34, ALogP 1.59, HBA 4, HBD 1, PSA 36.86, QED 0.83
Compound (SMILES): CNCc1ccccc1.Cl
InChIKey: CBSOFSBFHDQRLV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 121.18, ALogP 1.41, HBA 1, HBD 1, PSA 12.03, QED 0.62
Compound (SMILES): CN1C[C@@H](C(=O)c2ccc(Cl)cc2)[C@H](c2ccccc2F)C1
InChIKey: LHJBCLDBYVWZGT-JKSUJKDBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at Dopamine transporter in rat cortex.
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 317.79, ALogP 4.01, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): CN1C[C@@H](C(=O)c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2Cl)C1
InChIKey: DOGYPPMIZGQYII-JKSUJKDBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at Dopamine transporter in rat cortex.
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 368.69, ALogP 5.17, HBA 2, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCC2(Cc3ccccc3C2)C1
InChIKey: BOSKKDVVDONTDC-XMMPIXPASA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: In vitro growth hormone release was determined in rat pituitary cell assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 458.61, ALogP 3.34, HBA 3, HBD 3, PSA 91.22, QED 0.55
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCN1CCCC1
InChIKey: SRSGVKWWVXWSJT-ATVHPVEESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 396.47, ALogP 3.09, HBA 3, HBD 3, PSA 77.23, QED 0.68
Compound (SMILES): CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1
InChIKey: ZCVMWBYGMWKGHF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: H1-antihistamine activity on guinea pig ileum
Measurement: Kd = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 309.43, ALogP 4.01, HBA 3, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): c1ccc(C2CC2)c(OCC2=NCCN2)c1
InChIKey: YAORIDZYZDUZCM-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 216.28, ALogP 1.94, HBA 3, HBD 1, PSA 33.62, QED 0.83
Compound (SMILES): Cc1ccc([C@@H]2CN(C)C[C@H]2C(=O)c2ccccc2F)cc1
InChIKey: IHFFBBWXRXFCGF-DLBZAZTESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at Dopamine transporter in rat cortex.
Measurement: Ki = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 297.37, ALogP 3.66, HBA 2, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@@H](CC(=O)O)NC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3
InChIKey: LMIPXHAXVWAMTP-VUFPLIBQSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Compound was evaluated for the binding affinity towards rat pancreatic Cholecystokinin type A receptor
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 671.84, ALogP 6.28, HBA 5, HBD 6, PSA 161.65, QED 0.11
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC1)CC(=O)c1ccccc1O2
InChIKey: PWYFBILTTKVNAG-JOCHJYFZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: In vitro growth hormone release was determined in rat pituitary cell assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 488.59, ALogP 2.96, HBA 5, HBD 3, PSA 117.52, QED 0.51
Compound (SMILES): CSc1cnc(=O)n(C2CC(O)C(O)O2)c1
InChIKey: SYNUJBXAZLTOSR-UHFFFAOYSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Compound was tested for the binding affinity to thymidine kinase from HSV-1 infected HeLa Bu
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 244.27, ALogP -0.44, HBA 7, HBD 2, PSA 84.58, QED 0.69
Compound (SMILES): O=C(N[C@@H]1C[C@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)O)N2C1=O)OCc1ccccc1
InChIKey: FORCEXNNBSDSEI-LGTXBLIGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of [3H]propionyl-CCK-8 binding to rat pancreatic membranes at Cholecystokinin type A receptor.
Measurement: IC50 = 1.73 nM (pChEMBL 8.760000228881836)
Descriptors: MW 566.61, ALogP 3.47, HBA 5, HBD 4, PSA 140.83, QED 0.26
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCn1cncn1
InChIKey: FZMROVZIFREMDI-NVNXTCNLSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 394.41, ALogP 2.28, HBA 5, HBD 3, PSA 104.7, QED 0.58
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/S(=O)(=O)c1ccc(NSC(=S)N2CCOCC2)cc1
InChIKey: HBPRHKLSAUIZHE-LDADJPATSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I (CAI)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 510.67, ALogP 0.1, HBA 11, HBD 2, PSA 148.98, QED 0.42
Compound (SMILES): c1ccc(Cc2ccccc2OCC2=NCCN2)cc1
InChIKey: PUYVIMOGYAXDFR-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 266.34, ALogP 2.66, HBA 3, HBD 1, PSA 33.62, QED 0.9
Compound (SMILES): C=CCc1ccccc1OCC1=NCCN1
InChIKey: YFPXOLILPOTYIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at human 5HT1A receptor
Measurement: Ki = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 216.28, ALogP 1.8, HBA 3, HBD 1, PSA 33.62, QED 0.76
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NSC(=S)N3CCOCC3)cc2)s1
InChIKey: UZRQKIJPXLTOGR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I (CAI)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 496.64, ALogP 0.66, HBA 11, HBD 3, PSA 156.61, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(NSC(=S)N2CCOCC2)cc1
InChIKey: DKRVZNFSWMWIPT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I (CAI)
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 333.46, ALogP 1.01, HBA 6, HBD 2, PSA 84.66, QED 0.63
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CCc3ccccc3O2)CC1
InChIKey: GKDDEWIPWZXMHC-HSZRJFAPSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: In vitro growth hormone release was determined in rat pituitary cell assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 474.61, ALogP 3.32, HBA 4, HBD 3, PSA 100.45, QED 0.53
Compound (SMILES): Cc1ccc2c(c1)N(C)CC(C1=NCCN1)O2
InChIKey: DLIWKOMNPINTFD-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: In vitro binding affinity determined against imidazoline receptor I-1 from rabbit kidney preparation
Measurement: Ki = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 231.3, ALogP 1.19, HBA 4, HBD 1, PSA 36.86, QED 0.79
Compound (SMILES): COc1ccc(-c2cnc(-c3ccc(S(=O)(=O)NC(C(=O)NO)C(C)C)cc3)o2)cc1
InChIKey: ZVSMTZWKNHRQHX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 445.5, ALogP 2.83, HBA 7, HBD 3, PSA 130.76, QED 0.36
Compound (SMILES): CCCc1ccccc1OCC1=NCCN1
InChIKey: KJTFLBJQHBFQAF-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 218.3, ALogP 2.02, HBA 3, HBD 1, PSA 33.62, QED 0.82
Compound (SMILES): CCc1ccccc1OCC1=NCCN1
InChIKey: FETODDUQXJJHIN-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 204.27, ALogP 1.63, HBA 3, HBD 1, PSA 33.62, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccccc1NSC(=S)N1CCOCC1
InChIKey: GRPYJNDHDPNXFG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I (CAI)
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 333.46, ALogP 1.01, HBA 6, HBD 2, PSA 84.66, QED 0.63
Compound (SMILES): CCN(C)C(=S)SNCc1ccc(S(N)(=O)=O)cc1
InChIKey: FBLGBVOZIYPTIS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I (CAI)
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 319.48, ALogP 1.31, HBA 5, HBD 2, PSA 75.43, QED 0.63
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCC1CCN(C)CC1
InChIKey: QILQUYGQJMWOFT-WQRHYEAKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 410.49, ALogP 3.33, HBA 3, HBD 3, PSA 77.23, QED 0.68
Compound (SMILES): CCCCc1ccc(C2=NCCN2)cc1
InChIKey: YRIIJFWMCUHOCW-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 202.3, ALogP 2.38, HBA 2, HBD 1, PSA 24.39, QED 0.8
Compound (SMILES): c1ccc(-c2ccc(C3=NCCN3)cc2)cc1
InChIKey: HYHBHMOXROHYIC-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 222.29, ALogP 2.7, HBA 2, HBD 1, PSA 24.39, QED 0.83