lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCNC(=O)Oc1ccc(C2=NCCS2)cc1
InChIKey: OUBMDYCXTDANEM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Wistar rat cerebral membrane by liquid scintillation counting
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 278.38, ALogP 3.07, HBA 4, HBD 1, PSA 50.69, QED 0.84
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnn[nH]1
InChIKey: JVOYAZCLPXVADL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 258.33, ALogP 2.58, HBA 4, HBD 1, PSA 71.53, QED 0.58
Compound (SMILES): COc1ccc(N2CCc3c(-n4ccc(N5CCCNC5=O)n4)cc(C)nc32)c(C)c1
InChIKey: JVQKYUMHRUBDET-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells
Measurement: IC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 418.5, ALogP 3.51, HBA 6, HBD 1, PSA 75.52, QED 0.7
Compound (SMILES): COc1ccc(N2CCc3c(-n4ccc(N5CCNS5(=O)=O)n4)cc(C)nc32)c(C)c1
InChIKey: JTUKIQHISYGDML-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells
Measurement: IC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 440.53, ALogP 2.24, HBA 7, HBD 1, PSA 92.59, QED 0.67
Compound (SMILES): COc1ccc(N2CCc3c(-n4ccc(N5CCCS5(=O)=O)n4)cc(C)nc32)c(C)c1
InChIKey: VJUJOKCSCIQBSJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells
Measurement: IC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 439.54, ALogP 3.13, HBA 7, HBD 0, PSA 80.56, QED 0.62
Compound (SMILES): CCOc1ccc(N2CCc3c(-n4ccc(N5CCNC5=O)n4)cc(C)nc32)c(C)c1
InChIKey: RHOBULLAEWICTP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 418.5, ALogP 3.51, HBA 6, HBD 1, PSA 75.52, QED 0.69
Compound (SMILES): CN(C)C(=O)/C(C#N)=C(\Nc1cccc2c(Cl)c[nH]c12)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O
InChIKey: WLGSNIINFUDWJC-PESPDQJRSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 526.04, ALogP 2.65, HBA 6, HBD 3, PSA 124.57, QED 0.38
Compound (SMILES): CN(C)C(=O)/C(C#N)=C(\Nc1cccc2c(Br)c[nH]c12)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O
InChIKey: QBAVUDFNRHHEDQ-PESPDQJRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a assessed as cleavage of S-2222 substrate
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 570.49, ALogP 2.76, HBA 6, HBD 3, PSA 124.57, QED 0.35
Compound (SMILES): O=C([C@@H]1CC(F)(F)CN1C(=O)CCN1C(=O)c2ccccc2C1=O)N1CCCC1
InChIKey: ZSXNPAWXICXNGZ-HNNXBMFYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibition of POP in Sprague-Dawley rat brain homogenates
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 405.4, ALogP 1.53, HBA 4, HBD 0, PSA 78, QED 0.71
Compound (SMILES): O=C([C@@H]1CCCN1C(=O)CCCN1C(=O)c2ccccc2C1=O)N1CCCC1
InChIKey: BEAYGOWKDUZQKY-KRWDZBQOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibition of POP in Sprague-Dawley rat brain homogenates
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 383.45, ALogP 1.68, HBA 4, HBD 0, PSA 78, QED 0.72
Compound (SMILES): O=C([C@@H]1CCCN1C(=O)CCn1c(=O)c(-c2ccccc2)nc2ccccc21)N1CCCC1
InChIKey: KWCKZIJGKMCYCI-QFIPXVFZSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibition of POP in Sprague-Dawley rat brain homogenates
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 444.54, ALogP 3.07, HBA 5, HBD 0, PSA 75.51, QED 0.61
Compound (SMILES): O=C([C@@H]1CCCN1C(=O)CCCn1c(=O)c(-c2ccccc2)nc2ccccc21)N1CCCC1
InChIKey: OEVPYVQXCBNLMU-QHCPKHFHSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibition of POP in Sprague-Dawley rat brain homogenates
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 458.56, ALogP 3.46, HBA 5, HBD 0, PSA 75.51, QED 0.57
Compound (SMILES): COc1cc2cc(/C=C3\OC(=O)c4c3cc(C)[nH]c4=S)oc2cc1OCc1ccccc1
InChIKey: NGHKSALYCWEJLP-JAIQZWGSSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 445.5, ALogP 6.05, HBA 6, HBD 1, PSA 73.69, QED 0.3
Compound (SMILES): Cc1cc2c(c(=S)[nH]1)C(=O)O/C2=C\c1cc2ccccc2s1
InChIKey: JAGQZEUVWZDNPV-JYRVWZFOSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 325.41, ALogP 4.94, HBA 4, HBD 1, PSA 42.09, QED 0.51
Compound (SMILES): COc1ccc2sc(/C=C3\OC(=O)c4c3cc(C)[nH]c4=S)cc2c1
InChIKey: LPZMODLAXACSTA-ZSOIEALJSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 355.44, ALogP 4.94, HBA 5, HBD 1, PSA 51.32, QED 0.52
Compound (SMILES): COc1ccc2cc(/C=C3\OC(=O)c4c3cc(C)[nH]c4=S)sc2c1
InChIKey: KBVBLODZJXQCAO-ZSOIEALJSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 355.44, ALogP 4.94, HBA 5, HBD 1, PSA 51.32, QED 0.52
Compound (SMILES): Cc1cc2c(c(=O)[nH]1)C(=O)O/C2=C\c1cc2ccccc2s1
InChIKey: ZHWHAEPCMQSHKU-JYRVWZFOSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 309.35, ALogP 3.57, HBA 4, HBD 1, PSA 59.16, QED 0.7
Compound (SMILES): COc1c(/C=C/C(C)(C)O)cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1CC=C(C)C
InChIKey: BOBWTYODGOYWRC-UVIRAJKCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 438.52, ALogP 5.11, HBA 6, HBD 3, PSA 96.22, QED 0.54
Compound (SMILES): C=C(C)/C=C/c1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc(CC=C(C)C)c1OC
InChIKey: NCRSCUAICIRLHP-DRGXBFSJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 420.51, ALogP 5.91, HBA 5, HBD 2, PSA 75.99, QED 0.45
Compound (SMILES): OCCc1ccccc1
InChIKey: WRMNZCZEMHIOCP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 122.17, ALogP 1.22, HBA 1, HBD 1, PSA 20.23, QED 0.62
Compound (SMILES): C[C@H](N)C(=O)Nc1ccc(Oc2ccccc2Cl)cc1
InChIKey: DZXDTAUFURWJSU-JTQLQIEISA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to histidine6-tagged human XIAP Bir3 domain expressed in Escherichia coli BL21(DE3)
Measurement: Kd = 200000 nM (pChEMBL 3.700000047683716)
Descriptors: MW 290.75, ALogP 3.42, HBA 3, HBD 2, PSA 64.35, QED 0.91
Compound (SMILES): CN[C@@H](C)C(=O)Nc1ccc(Oc2ccc(OC)cc2)c(C(=O)NCc2csc(-c3cccs3)n2)c1
InChIKey: JRGQZQQTSQNVKL-INIZCTEOSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to histidine6-tagged human XIAP Bir3 domain expressed in Escherichia coli BL21(DE3)
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 522.65, ALogP 5.15, HBA 8, HBD 3, PSA 101.58, QED 0.27
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCc3c(-n4ccc(-c5nccs5)n4)ccnc32)c(Cl)c1
InChIKey: ARKSLNIFOGBPCH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells by SPA
Measurement: IC50 = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 457.97, ALogP 4.14, HBA 8, HBD 0, PSA 80.98, QED 0.46
Compound (SMILES): N#Cc1cc(-c2cccs2)ccc1N1CCc2c(-n3ccc(-c4nccs4)n3)ccnc21
InChIKey: IUBYARQITZJLPM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells by SPA
Measurement: IC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 452.57, ALogP 5.69, HBA 8, HBD 0, PSA 70.63, QED 0.35
Compound (SMILES): N#Cc1ccc(N2CCc3c(-n4ccc(-c5nccs5)n4)ccnc32)c(C#N)c1
InChIKey: KECMDSSMPZDKKN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells by SPA
Measurement: IC50 = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 395.45, ALogP 3.83, HBA 8, HBD 0, PSA 94.42, QED 0.52
Compound (SMILES): O=[N+]([O-])c1cc(F)ccc1N1CCc2c(-n3ccc(-c4nccs4)n3)ccnc21
InChIKey: ZGZFQADMELKOBH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.42, ALogP 4.13, HBA 8, HBD 0, PSA 89.98, QED 0.37
Compound (SMILES): Cc1cc(SCP(=O)(O)O)cc(C)c1Oc1ccc(O)c(C(C)C)c1
InChIKey: YYSMKKABVHWWAR-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]3,5,3'-triiodo-L-thyronine from His-tagged human recombinant TRalpha1 by scintillation proximity assay
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 382.42, ALogP 5.15, HBA 4, HBD 3, PSA 86.99, QED 0.47
Compound (SMILES): CCCCCCCC/C=C\CCCCCCC(=O)c1ncco1
InChIKey: RJRRKQOBMUOYCD-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 319.49, ALogP 6.5, HBA 3, HBD 0, PSA 43.1, QED 0.21
Compound (SMILES): CCCCCCCC/C=C\CCCCCCC(=O)c1nccs1
InChIKey: FSANSCZQFOFMKV-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 335.56, ALogP 6.97, HBA 3, HBD 0, PSA 29.96, QED 0.2
Compound (SMILES): CCCCCCCC/C=C\CCCCCCC(=O)c1nccn1C
InChIKey: YUOAPGHVIYZCMH-KHPPLWFESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 332.53, ALogP 6.25, HBA 3, HBD 0, PSA 34.89, QED 0.22
Compound (SMILES): CCCCCCCC/C=C\CCCCCCC(=O)c1nnn(C)n1
InChIKey: XURPQXDHSIJPPR-KHPPLWFESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 334.51, ALogP 5.04, HBA 5, HBD 0, PSA 60.67, QED 0.26
Compound (SMILES): CCCCCCCC/C=C\CCCCCCC(=O)c1ccccc1
InChIKey: HGYPVVDSRLAWJR-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 328.54, ALogP 7.52, HBA 1, HBD 0, PSA 17.07, QED 0.18
Compound (SMILES): OB(O)c1ccc(Oc2ccccc2)cc1
InChIKey: KFXUHRXGLWUOJT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 214.03
Compound (SMILES): O=C(Nc1noc2ccccc12)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: FXEXASVEXQCUMU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Apparent inhibition of rat FAAH after 30 mins
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 406.47, ALogP 3.7, HBA 7, HBD 1, PSA 87.39, QED 0.56
Compound (SMILES): Cc1cc(-n2ccc(N3CCNC3=O)n2)c2c(n1)N(c1ccc(OC(F)(F)F)cc1C)CC2
InChIKey: XQVNYKVZIKLUST-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells
Measurement: IC50 = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 458.44, ALogP 4.01, HBA 6, HBD 1, PSA 75.52, QED 0.64
Compound (SMILES): Cc1cc(-n2ccc(N3CCNC3=O)n2)c2c(n1)N(c1ccc(C#N)cc1C)CC2
InChIKey: XXPAAMLRLMOPBB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells
Measurement: IC50 = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 399.46, ALogP 2.98, HBA 6, HBD 1, PSA 90.08, QED 0.73
Compound (SMILES): Cc1cc(-n2ccc(N3CCNC3=O)n2)c2c(n1)N(c1ccc(-n3cccn3)cc1C)CC2
InChIKey: FINIAPHFAQDCHV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells
Measurement: IC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 440.51, ALogP 3.29, HBA 7, HBD 1, PSA 84.11, QED 0.53
Compound (SMILES): Cc1cc(-n2ccc(N3CCNC3=O)n2)c2c(n1)N(c1ccc(C#N)cc1C(F)(F)F)CC2
InChIKey: XPFMBALMCILRQA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells
Measurement: IC50 = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 453.43, ALogP 3.69, HBA 6, HBD 1, PSA 90.08, QED 0.65
Compound (SMILES): CN(C)C(=O)/C(C#N)=C(\Nc1cccc2c(C#N)c[nH]c12)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O
InChIKey: ZUSZPWZFYGFPQT-KVHSSYOWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a assessed as cleavage of S-2222 substrate
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 516.61, ALogP 1.87, HBA 7, HBD 3, PSA 148.36, QED 0.38
Compound (SMILES): CN(C)C(=O)/C(C#N)=C(\Nc1cccc2c(C(N)=O)c[nH]c12)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O
InChIKey: SLKKVYSVTCRJAR-PQBXMXABSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a assessed as cleavage of S-2222 substrate
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 534.62, ALogP 1.1, HBA 7, HBD 4, PSA 167.66, QED 0.29
Compound (SMILES): Cc1c[nH]c2c(N/C(=C\C#N)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)cccc12
InChIKey: PJDZMRZGTXATNH-KQBANSRISA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a assessed as cleavage of S-2222 substrate
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 434.54, ALogP 2.85, HBA 5, HBD 3, PSA 104.26, QED 0.61
Compound (SMILES): N#C/C=C(\Nc1cccc2c(Cl)c[nH]c12)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O
InChIKey: MTZYCCICLVAOGO-SVRLSDIQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a assessed as cleavage of S-2222 substrate
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 454.96, ALogP 3.19, HBA 5, HBD 3, PSA 104.26, QED 0.58
Compound (SMILES): O=C([C@@H]1CCCN1C(=O)CCCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)N1CCCC1
InChIKey: PHYVMRFCTLZIHY-QHCPKHFHSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibition of POP in Sprague-Dawley rat brain homogenates
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 488.59, ALogP 2.88, HBA 4, HBD 1, PSA 90.03, QED 0.61
Compound (SMILES): Cc1cc2c(c(=S)[nH]1)C(=O)O/C2=C\c1cc2ccccc2[nH]1
InChIKey: IJPKYVXMJRXPJP-ZSOIEALJSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 308.36, ALogP 4.2, HBA 3, HBD 2, PSA 57.88, QED 0.52
Compound (SMILES): COc1ccc2[nH]c(/C=C3\OC(=O)c4c3cc(C)[nH]c4=S)cc2c1
InChIKey: UTDYLCXCNOXOTC-NVNXTCNLSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 338.39, ALogP 4.21, HBA 4, HBD 2, PSA 67.11, QED 0.54
Compound (SMILES): COc1ccc2cc(/C=C3\OC(=O)c4c3cc(C)[nH]c4=S)[nH]c2c1
InChIKey: FITGBLGSILDAFO-CHHVJCJISA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 338.39, ALogP 4.21, HBA 4, HBD 2, PSA 67.11, QED 0.54
Compound (SMILES): COc1cc2cc(/C=C3\OC(=O)c4c3cc(C)[nH]c4=S)[nH]c2cc1OCc1ccccc1
InChIKey: KGNHYQFGNJNUCU-JAIQZWGSSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 444.51, ALogP 5.79, HBA 5, HBD 2, PSA 76.34, QED 0.3
Compound (SMILES): COc1cc2[nH]c(/C=C3\OC(=O)c4c3cc(C)[nH]c4=S)cc2cc1F
InChIKey: UAPBARAEGJAFRW-NSIKDUERSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 356.38, ALogP 4.35, HBA 4, HBD 2, PSA 67.11, QED 0.53
Compound (SMILES): O=S(=O)(N[C@H](CO)C(C(F)(F)F)C(F)(F)F)c1ccc(Cl)s1
InChIKey: PSXOKXJMVRSARX-SCSAIBSYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta42 secretion by ELISA
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 391.74, ALogP 2.78, HBA 4, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): CC(C)(CCl)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: QCQZFHOGRCQNIH-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 279.69, ALogP 3.91, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(O)c(CN4CCN(C)CC4)c3)c2c1
InChIKey: SUSDGTMJKOGWSZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 462.98, ALogP 5.25, HBA 6, HBD 2, PSA 60.86, QED 0.31
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1
InChIKey: WMPXPUYPYQKQCX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 280.31, ALogP 0.87, HBA 6, HBD 2, PSA 107.2, QED 0.8
Compound (SMILES): N#CC(C#N)=NNc1ccc(OC(F)(F)F)cc1
InChIKey: BMZRVOVNUMQTIN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 254.17, ALogP 2.4, HBA 5, HBD 1, PSA 81.2, QED 0.66
Compound (SMILES): CN1C(=O)/C(=C/c2ccc(O)cc2)SC1=S
InChIKey: CCWKDSPKUCORRF-TWGQIWQCSA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of mouse recombinant NAT2 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 251.33, ALogP 2.22, HBA 4, HBD 1, PSA 40.54, QED 0.61
Compound (SMILES): NN1C(=O)/C(=C/c2ccc(O)cc2)SC1=S
InChIKey: NAOGRRHCIZUJCA-YVMONPNESA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of mouse recombinant NAT2 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 252.32, ALogP 1.47, HBA 5, HBD 2, PSA 66.56, QED 0.34
Compound (SMILES): CN1C(=O)/C(=C/c2ccccc2O)SC1=S
InChIKey: TZKNKVSXJSTKDZ-TWGQIWQCSA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of mouse recombinant NAT2 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 251.33, ALogP 2.22, HBA 4, HBD 1, PSA 40.54, QED 0.61
Compound (SMILES): NN1C(=O)/C(=C/c2ccccc2O)SC1=S
InChIKey: FHQYHDZJELLOKV-YVMONPNESA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of mouse recombinant NAT2 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 252.32, ALogP 1.47, HBA 5, HBD 2, PSA 66.56, QED 0.34
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(C)C2=O)cc1
InChIKey: FKFMMSOHYHLUCK-YFHOEESVSA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of mouse recombinant NAT2 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 265.36, ALogP 2.53, HBA 4, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): COc1cccc(/C=C2\SC(=S)N(C)C2=O)c1
InChIKey: OSEQJMTWKHYMAC-YFHOEESVSA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of mouse recombinant NAT2 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 265.36, ALogP 2.53, HBA 4, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): COc1ccccc1/C=C1\SC(=S)N(C)C1=O
InChIKey: KVRGMVGOHHPOCN-YFHOEESVSA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of mouse recombinant NAT2 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.36, ALogP 2.53, HBA 4, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)CC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
InChIKey: ISLGZADZWRVFMN-SCFUHWHPSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis BAG RV143 MbtA expressed in Escherichia coli BL21 (DE3) assessed as ATP-[32P]PPi exchange by liquid scintillation counting
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 465.44, ALogP -1.04, HBA 13, HBD 4, PSA 199.98, QED 0.24
Compound (SMILES): O=[N+]([O-])c1cc(Cl)ccc1N1CCc2c(-n3ccc(-c4nccs4)n3)ccnc21
InChIKey: KKBONOZNSPCVJK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.87, ALogP 4.65, HBA 8, HBD 0, PSA 89.98, QED 0.35
Compound (SMILES): N#Cc1ccc(N2CCc3c(-n4ccc(-c5nccs5)n4)ccnc32)c([N+](=O)[O-])c1
InChIKey: OFOGWEHXEMQAQU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.44, ALogP 3.86, HBA 9, HBD 0, PSA 113.77, QED 0.37
Compound (SMILES): COc1ccc(N2CCc3c(-n4ccc(-c5nccs5)n4)ccnc32)c([N+](=O)[O-])c1
InChIKey: PFJMENUJRILQMQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.45, ALogP 4, HBA 9, HBD 0, PSA 99.21, QED 0.36
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCc3c(-n4ccc(-c5nccs5)n4)ccnc32)c(S(C)(=O)=O)c1
InChIKey: CZKCJVUCJQOFIG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells by SPA
Measurement: IC50 = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 501.62, ALogP 2.89, HBA 10, HBD 0, PSA 115.12, QED 0.41
Compound (SMILES): CCCCCCCC/C=C\CCCCCCC(=O)c1ccccn1
InChIKey: ZUJSVRMIWGRZHR-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 329.53, ALogP 6.91, HBA 2, HBD 0, PSA 29.96, QED 0.2
Compound (SMILES): CCCCCCCC/C=C\CCCCCCC(=O)c1ccncn1
InChIKey: UJLXBEVSACANKM-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 330.52, ALogP 6.31, HBA 3, HBD 0, PSA 42.85, QED 0.21
Compound (SMILES): CCCCCCCC/C=C\CCCCCCC(=O)c1cccnn1
InChIKey: LLOUPPORPKZAAK-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 330.52, ALogP 6.31, HBA 3, HBD 0, PSA 42.85, QED 0.21
Compound (SMILES): CCCCCCCC/C=C\CCCCCCC(=O)c1nc2c(C)cccc2o1
InChIKey: WWRNECNNLOIQEQ-KHPPLWFESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 383.58, ALogP 7.97, HBA 3, HBD 0, PSA 43.1, QED 0.18
Compound (SMILES): CCCCCCCC/C=C\CCCCCCC(=O)c1nc2cc(C)ccc2o1
InChIKey: GAJZVBJYGWKXJW-KHPPLWFESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 383.58, ALogP 7.97, HBA 3, HBD 0, PSA 43.1, QED 0.18
Compound (SMILES): CCCCCCC(C)OC(=O)CC(=O)CBr
InChIKey: XYVHUTVZCCRZPW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 293.2, ALogP 3.24, HBA 3, HBD 0, PSA 43.37, QED 0.28
Compound (SMILES): COc1ccc(N2CCc3c(-n4ccc(N5CCNC5=O)n4)cc(C)nc32)c(C(F)F)c1
InChIKey: YKAASRYYLYOVIW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells
Measurement: IC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 440.45, ALogP 3.75, HBA 6, HBD 1, PSA 75.52, QED 0.65
Compound (SMILES): Cc1cc(-n2ccc(N3CCNC3=O)n2)c2c(n1)N(c1ccc(C#N)cc1OC(F)(F)F)CC2
InChIKey: DWNDRELDFGWLJC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells
Measurement: IC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 469.43, ALogP 3.57, HBA 7, HBD 1, PSA 99.31, QED 0.63
Compound (SMILES): CCc1cc(C#N)ccc1N1CCc2c(-n3ccc(N4CCNC4=O)n3)cc(C)nc21
InChIKey: GDLJPDYHXFKVAI-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 413.49, ALogP 3.23, HBA 6, HBD 1, PSA 90.08, QED 0.71
Compound (SMILES): COc1cc(-n2cccn2)ccc1N1CCc2c(-n3ccc(-n4cc[nH]c4=O)n3)cc(C)nc21
InChIKey: PFNPBWMAIAIAPU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells
Measurement: IC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 454.49, ALogP 2.94, HBA 9, HBD 1, PSA 98.79, QED 0.44
Compound (SMILES): Brc1ccc2c(c1)C(Nc1nc3ccccc3[nH]1)CCC2
InChIKey: YZTVKYVCOFHLKO-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of Wistar rat recombinant SK3 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 342.24, ALogP 4.81, HBA 2, HBD 2, PSA 40.71, QED 0.7
Compound (SMILES): Fc1ccc2c(c1)C(Nc1nc3ccccc3[nH]1)CCC2
InChIKey: PJRHYQKKJIKFHE-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of Wistar rat recombinant SK3 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: Kd = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 281.33, ALogP 4.19, HBA 2, HBD 2, PSA 40.71, QED 0.74
Compound (SMILES): Clc1cccc2c1CCCC2Nc1nc2ccccc2[nH]1
InChIKey: JXQZLHYWQBGVOS-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of Wistar rat recombinant SK3 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: Kd = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 297.79, ALogP 4.71, HBA 2, HBD 2, PSA 40.71, QED 0.72
Compound (SMILES): Clc1ccc2c(c1)CCCC2Nc1nc2ccccc2[nH]1
InChIKey: FHZMWDRXYFGGNB-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of Wistar rat recombinant SK3 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 297.79, ALogP 4.71, HBA 2, HBD 2, PSA 40.71, QED 0.72
Compound (SMILES): Clc1ccc2c(c1)C(Nc1nc3ccccc3[nH]1)CCC2
InChIKey: OJFKMFUSWAIMDW-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of Wistar rat recombinant SK3 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 297.79, ALogP 4.71, HBA 2, HBD 2, PSA 40.71, QED 0.72
Compound (SMILES): c1ccc2c(c1)OCCC2Nc1nc2ccccc2[nH]1
InChIKey: SVRVORRGVJXDKW-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of Wistar rat recombinant SK3 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 265.32, ALogP 3.5, HBA 3, HBD 2, PSA 49.94, QED 0.75
Compound (SMILES): O=C(O)CCCc1ccc(OCCN(c2ccccc2)c2ccccn2)cc1
InChIKey: WQXHZCYCKCQFQP-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120-G-alpha-16 fusion protein expressed in Flp-in HEK293 cells assessed as effect on intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 376.46, ALogP 4.71, HBA 4, HBD 1, PSA 62.66, QED 0.56
Compound (SMILES): Cc1cc2c(c(=S)[nH]1)C(=O)O/C2=C\c1cc2cc(OCc3ccccc3)ccc2[nH]1
InChIKey: PDVIPOCZKCQNHT-MTJSOVHGSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 414.49, ALogP 5.78, HBA 4, HBD 2, PSA 67.11, QED 0.33
Compound (SMILES): Cc1cc2c(c(=S)[nH]1)C(=O)O/C2=C\c1cc2ccccc2n1C
InChIKey: LMZADIIWENOLSC-DHDCSXOGSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 322.39, ALogP 4.21, HBA 4, HBD 1, PSA 47.02, QED 0.54
Compound (SMILES): Cc1cc2c(c(=S)[nH]1)C(=O)O/C2=C\c1coc2ccccc12
InChIKey: OGBKQECVSNDGRU-AUWJEWJLSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 309.35, ALogP 4.47, HBA 4, HBD 1, PSA 55.23, QED 0.53
Compound (SMILES): Cc1cc2c(c(=S)[nH]1)C(=O)O/C2=C\c1csc2ccccc12
InChIKey: KAXVKSGLOHAOQW-QPEQYQDCSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 325.41, ALogP 4.94, HBA 4, HBD 1, PSA 42.09, QED 0.51
Compound (SMILES): COc1cccc2scc(/C=C3\OC(=O)c4c3cc(C)[nH]c4=S)c12
InChIKey: SLGLNCURHJGZOT-QPEQYQDCSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 355.44, ALogP 4.94, HBA 5, HBD 1, PSA 51.32, QED 0.52
Compound (SMILES): O=S(=O)(N[C@@H](CO)C(C(F)(F)F)C(F)(F)F)c1ccc(Cl)s1
InChIKey: PSXOKXJMVRSARX-BYPYZUCNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta (1 to 40) production in human SH-SY5Y cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.74, ALogP 2.78, HBA 4, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): CC[C@H](NC)C(=O)N[C@H]1CCC[C@H]2CC[C@@H](C(=O)N(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: MIWHOUGMEANWCH-ZJZGAYNASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of fluorescently tagged SMF5 from human cloned XIAP BIR3 expressed in Escherichia coli BL21 (DE3) by competitive fluorescence polarization assay
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 462.59, ALogP 3.38, HBA 4, HBD 2, PSA 81.75, QED 0.66
Compound (SMILES): COc1cccc(CCc2ccccc2OCCN2CCN(c3cccc(Cl)c3)CC2)c1
InChIKey: WJOBMOSDDUOLKK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1-mediated [3H]vinblastine transportation in human Caco-2 cells
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 451.01, ALogP 5.33, HBA 4, HBD 0, PSA 24.94, QED 0.44
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(C)C2=O)cc1
InChIKey: SAFXQIFSQCIXGO-YFHOEESVSA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of mouse recombinant NAT2 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 249.36, ALogP 2.83, HBA 3, HBD 0, PSA 20.31, QED 0.56
Compound (SMILES): Cc1cccc(/C=C2\SC(=S)N(C)C2=O)c1
InChIKey: JGWDVGVIKVARIF-YFHOEESVSA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of mouse recombinant NAT2 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 249.36, ALogP 2.83, HBA 3, HBD 0, PSA 20.31, QED 0.56
Compound (SMILES): Cc1ccccc1/C=C1\SC(=S)N(C)C1=O
InChIKey: IUQSEAWMZCUHDN-YFHOEESVSA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of mouse recombinant NAT2 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 249.36, ALogP 2.83, HBA 3, HBD 0, PSA 20.31, QED 0.56
Compound (SMILES): CN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S
InChIKey: QYVWTVHCDJCYOA-TWGQIWQCSA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of mouse recombinant NAT2 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 253.32, ALogP 2.66, HBA 3, HBD 0, PSA 20.31, QED 0.57
Compound (SMILES): O=C1NC(=S)S/C1=C\c1cccc(F)c1
InChIKey: BGYGQXZHOBKLTR-YVMONPNESA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of mouse recombinant NAT2 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 239.3, ALogP 2.31, HBA 3, HBD 1, PSA 29.1, QED 0.6
Compound (SMILES): CN1C(=O)/C(=C/c2cccc(F)c2)SC1=S
InChIKey: ZDJMIUOIMMBUQG-TWGQIWQCSA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of mouse recombinant NAT2 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 253.32, ALogP 2.66, HBA 3, HBD 0, PSA 20.31, QED 0.57
Compound (SMILES): CN1C(=O)/C(=C/c2ccccc2F)SC1=S
InChIKey: CNPHAXKQIXUQDS-TWGQIWQCSA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of mouse recombinant NAT2 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 253.32, ALogP 2.66, HBA 3, HBD 0, PSA 20.31, QED 0.57
Compound (SMILES): CCCCC/C=C1\SC(=S)NC1=O
InChIKey: ZOTPEUSZTIYBQC-SREVYHEPSA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of mouse recombinant NAT2 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 215.34, ALogP 2.6, HBA 3, HBD 1, PSA 29.1, QED 0.44
Compound (SMILES): CCCCCCC/C=C1\SC(=S)NC1=O
InChIKey: HOHIZPVVJLQTBY-HJWRWDBZSA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of mouse recombinant NAT2 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 243.4, ALogP 3.38, HBA 3, HBD 1, PSA 29.1, QED 0.44
Compound (SMILES): CCCCCCCCC/C=C1\SC(=S)NC1=O
InChIKey: RFIXLOSWZMSCDE-KHPPLWFESA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of mouse recombinant NAT2 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 271.45, ALogP 4.16, HBA 3, HBD 1, PSA 29.1, QED 0.41
Compound (SMILES): C/C(=C1/SC(=S)NC1=O)c1ccccc1
InChIKey: NGQUBXTVJKYYRQ-CLFYSBASSA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of mouse recombinant NAT2 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 235.33, ALogP 2.57, HBA 3, HBD 1, PSA 29.1, QED 0.6
Compound (SMILES): C/C(=C1/SC(=S)N(C)C1=O)c1ccccc1
InChIKey: DHDNZRHSXKEUDL-NTMALXAHSA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of mouse recombinant NAT2 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 249.36, ALogP 2.91, HBA 3, HBD 0, PSA 20.31, QED 0.56
Compound (SMILES): O=C1NC(=S)S/C1=C\c1cc(I)c(O)c(I)c1
InChIKey: UWZSTBUXXVVCKT-CLTKARDFSA-N
Target: Arylamine N-acetyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18440
Assay: Inhibition of human recombinant NAT1 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 489.1, ALogP 3.09, HBA 4, HBD 2, PSA 49.33, QED 0.36
Compound (SMILES): COc1ccc(N2CCc3c(-n4ccc(-c5nccs5)n4)ccnc32)c(C(F)F)c1
InChIKey: ZBVHAUOJYMRZHW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells by SPA
Measurement: IC50 = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 425.46, ALogP 5.03, HBA 7, HBD 0, PSA 56.07, QED 0.45
Compound (SMILES): COc1ccc(N2CCc3c(-n4ccc(-c5nccs5)n4)ccnc32)cc1
InChIKey: FLOCCEQFMKRAGJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells by SPA
Measurement: IC50 = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 375.46, ALogP 4.09, HBA 7, HBD 0, PSA 56.07, QED 0.54
Compound (SMILES): N#Cc1ccc(N2CCc3c(-n4ccc(-c5nccs5)n4)ccnc32)c(F)c1
InChIKey: BYILQWWIUWEDMP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells by SPA
Measurement: IC50 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 388.43, ALogP 4.1, HBA 7, HBD 0, PSA 70.63, QED 0.53
Compound (SMILES): COc1ccc(N2CCc3c(-n4ccc(-c5nccs5)n4)ccnc32)c(C)n1
InChIKey: OILGZWMEKUPFPH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells by SPA
Measurement: IC50 = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 390.47, ALogP 3.8, HBA 8, HBD 0, PSA 68.96, QED 0.53
Compound (SMILES): COc1ccc(N2CCc3c(-n4ccc(-c5nccs5)n4)ccnc32)c(OC)n1
InChIKey: ZRECDPZFMULSJT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells by SPA
Measurement: IC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 406.47, ALogP 3.5, HBA 9, HBD 0, PSA 78.19, QED 0.5
Compound (SMILES): Oc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1
InChIKey: IIKOSSZBVGWABG-XNTDXEJSSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XO (unknown origin) using xanthine as substrate assessed as decrease in uric acid level by spectrophotometric analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 271.35, ALogP 2.71, HBA 3, HBD 3, PSA 56.65, QED 0.46
Compound (SMILES): CCCCCCCC/C=C\CCCCCCC(=O)c1nc2ccc(C)cc2o1
InChIKey: UIYIJBIGRVXRIG-KHPPLWFESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 383.58, ALogP 7.97, HBA 3, HBD 0, PSA 43.1, QED 0.18
Compound (SMILES): CCCCCCCC/C=C\CCCCCCC(=O)c1nc2cccc(C)c2o1
InChIKey: XCVHITKETZMTSY-KHPPLWFESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 383.58, ALogP 7.97, HBA 3, HBD 0, PSA 43.1, QED 0.18
Compound (SMILES): CCCCCCCC/C=C\CCCCCCC(=O)c1nc2ncccc2o1
InChIKey: WIGRUPUBOVCPHJ-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 370.54, ALogP 7.05, HBA 4, HBD 0, PSA 55.99, QED 0.19
Compound (SMILES): CCCCCCCC/C=C\CCCCCCC(=O)c1nc2cnccc2o1
InChIKey: ZCLBUZCFDKRFSN-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 370.54, ALogP 7.05, HBA 4, HBD 0, PSA 55.99, QED 0.19
Compound (SMILES): CCCCCCCC/C=C\CCCCCCC(=O)c1nc2ccncc2o1
InChIKey: AXNYGFLUPIDENJ-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 370.54, ALogP 7.05, HBA 4, HBD 0, PSA 55.99, QED 0.19
Compound (SMILES): Cc1cc(-n2ccc(-n3cc[nH]c3=O)n2)c2c(n1)N(c1ccc(Cl)cc1Cl)CC2
InChIKey: MTYWIVRPYVRRLR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 427.3, ALogP 4.06, HBA 6, HBD 1, PSA 71.74, QED 0.54
Compound (SMILES): Cc1cc(-n2ccc(-n3cc[nH]c3=O)n2)c2c(n1)N(c1ccc(C(F)(F)F)cc1C(F)(F)F)CC2
InChIKey: AMIXJYGFDLWFEQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells
Measurement: IC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 494.4, ALogP 4.79, HBA 6, HBD 1, PSA 71.74, QED 0.42
Compound (SMILES): COc1ccc2c(c1)C(Nc1nc3ccccc3[nH]1)CCC2
InChIKey: ZPWNLPDGTDKHGO-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of Wistar rat recombinant SK3 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: Kd = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 293.37, ALogP 4.06, HBA 3, HBD 2, PSA 49.94, QED 0.77
Compound (SMILES): Cc1cc(C)c2c(c1)C(Nc1nc3ccccc3[nH]1)CCC2
InChIKey: HDRJYUOXDGFTLC-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of Wistar rat recombinant SK3 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: Kd = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 291.4, ALogP 4.67, HBA 2, HBD 2, PSA 40.71, QED 0.72
Compound (SMILES): Cc1ccc2c(c1)C(Nc1nc3ccccc3[nH]1)CCC2
InChIKey: UEARXLWOYGSDGS-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of Wistar rat recombinant SK3 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 277.37, ALogP 4.36, HBA 2, HBD 2, PSA 40.71, QED 0.73