lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]c2ncc(-c3ccc(O)cc3)nc2n1CC1CCCCC1
InChIKey: CBQPVWSEQWAVRJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 324.38, ALogP 3.07, HBA 5, HBD 2, PSA 83.8, QED 0.78
Compound (SMILES): CC(C)n1c(=O)[nH]c2ncc(-c3ccc(O)cc3)nc21
InChIKey: YLSGPZCOKJCDKJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 270.29, ALogP 2.07, HBA 5, HBD 2, PSA 83.8, QED 0.75
Compound (SMILES): CN(C)CCCc1ccc(OC(F)(F)F)c(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1
InChIKey: INCAIRNHZBEWOA-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 522, ALogP 6.23, HBA 6, HBD 2, PSA 62.31, QED 0.36
Compound (SMILES): CN(C)CCCc1ccc(C(F)(F)F)c(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1
InChIKey: IHOWKSDIGLFLPH-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 506, ALogP 6.35, HBA 5, HBD 2, PSA 53.08, QED 0.38
Compound (SMILES): CC(C)c1ccc(CCCN(C)C)cc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2
InChIKey: CQAISHCZLHNOHE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRb
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 480.08, ALogP 6.45, HBA 5, HBD 2, PSA 53.08, QED 0.38
Compound (SMILES): CN(C)CCCc1cc(Cl)cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1
InChIKey: WPYKLBCLPYHTFI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 472.45, ALogP 5.98, HBA 5, HBD 2, PSA 53.08, QED 0.43
Compound (SMILES): CN(C)CCCc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)ccc1F
InChIKey: NYYQMOVTQNHDLM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRb
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 455.99, ALogP 5.47, HBA 5, HBD 2, PSA 53.08, QED 0.48
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)cc1CCCN(C)C
InChIKey: ABXJJVJJEAFTLI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRb
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 468.03, ALogP 5.34, HBA 6, HBD 2, PSA 62.31, QED 0.45
Compound (SMILES): O=c1ccc2c([C@@H](O)CNCCc3cccc(CNCCc4ccccn4)c3)ccc(O)c2[nH]1
InChIKey: VUIMNDBYTPAGQZ-VWLOTQADSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in H292 cells assessed as increase in cAMP accumulation after 60 mins by spectrophotometry
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 458.56, ALogP 2.83, HBA 6, HBD 5, PSA 110.27, QED 0.22
Compound (SMILES): COc1ccccc1CNCc1ccc(CCNC[C@@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1
InChIKey: NYWJZLOBZHVZMI-JOCHJYFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in H292 cells assessed as increase in cAMP accumulation after 60 mins by spectrophotometry
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 479.6, ALogP 3.46, HBA 7, HBD 5, PSA 106.61, QED 0.21
Compound (SMILES): Cc1cc2ncn(Cc3ccc(Cl)c(Cl)c3)c2cc1C
InChIKey: PCJBTWVYIQBUCM-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Francisella tularensis subsp. tularensis (strain SCHU S4 / Schu 4)
UniProt: Q5NGQ3
Assay: Competitive inhibition of Francisella tularensis subsp. tularensis SCHU4 N-terminal His-tagged FabI expressed in Escherichia coli BL21(DE3) using crotonyl-CoA as substrate by Dixon plot analysis in presence of 200 uM NADH
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 305.21, ALogP 5.01, HBA 2, HBD 0, PSA 17.82, QED 0.65
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cc1[N+](=O)[O-])c1ccc(O)c(O)c1
InChIKey: ARAKJWHPSQUNQG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 350.33, ALogP 3.93, HBA 5, HBD 3, PSA 112.7, QED 0.37
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cc1[N+](=O)[O-])c1cc(O)cc(O)c1
InChIKey: RSTQJFUWEIWUKS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 350.33, ALogP 3.93, HBA 5, HBD 3, PSA 112.7, QED 0.49
Compound (SMILES): COc1cc(C(=O)Nc2ccc(Br)cc2[N+](=O)[O-])cc(O)c1O
InChIKey: UTDYISBJQQHLHF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 38400 nM (pChEMBL 4.420000076293945)
Descriptors: MW 383.15, ALogP 3.03, HBA 6, HBD 3, PSA 121.93, QED 0.42
Compound (SMILES): COc1ccc(NC(=O)c2cc(O)c(O)c(OC)c2)c([N+](=O)[O-])c1
InChIKey: XYKNLOZFSPQQES-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 334.28, ALogP 2.28, HBA 7, HBD 3, PSA 131.16, QED 0.43
Compound (SMILES): COc1cc(C(=O)Nc2cc(-c3ccccc3)ccc2[N+](=O)[O-])cc(O)c1O
InChIKey: LXIMWDRHAILOHM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 40200 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.36, ALogP 3.93, HBA 6, HBD 3, PSA 121.93, QED 0.35
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3cccs3)cc2[N+](=O)[O-])cc(O)c1O
InChIKey: FQRCNJFXXCZLEX-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 31200 nM (pChEMBL 4.510000228881836)
Descriptors: MW 386.39, ALogP 4, HBA 7, HBD 3, PSA 121.93, QED 0.35
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3ccccc3)cc2[N+](=O)[O-])cc(O)c1O
InChIKey: PIVJZCDNMOOBCC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 380.36, ALogP 3.93, HBA 6, HBD 3, PSA 121.93, QED 0.35
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)c1ccc2c(c1)OCO2
InChIKey: FWMZKAJVDZIRJE-XVNBXDOJSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence based assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 270.26, ALogP 3.45, HBA 3, HBD 0, PSA 35.53, QED 0.63
Compound (SMILES): COc1ccc2nc(Cl)c(/C=C/C(=O)c3ccc4c(c3)OCO4)cc2c1
InChIKey: HXTLFKYUBOQMTH-QHHAFSJGSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PTP-A using p-nitrophenyl phosphate as substrate measured for 10 mins by spectrofluorimetry
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 367.79, ALogP 4.52, HBA 5, HBD 0, PSA 57.65, QED 0.39
Compound (SMILES): Cn1c2c(c3ccc(Cl)c(Cl)c31)C(C#N)C1(CCNCC1)NC2=O
InChIKey: OWAWOKKHZNRHGV-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK using ATP as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.25, ALogP 2.96, HBA 4, HBD 2, PSA 69.85, QED 0.76
Compound (SMILES): CCCCC#Cc1nc(N)c2ncn([C@@H]3OC[C@@H](O)[C@H]3O)c2n1
InChIKey: KVSBFXTVPHRJRK-DDHOLCJHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human recombinant adenosine A1 receptor expressed in CHO cells after 60 mins by gamma counting
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 317.35, ALogP 0.2, HBA 8, HBD 3, PSA 119.31, QED 0.55
Compound (SMILES): CCCCC#Cc1nc(NCc2cccc(F)c2)c2ncn([C@@H]3OC[C@@H](O)[C@H]3O)c2n1
InChIKey: VJAUKMNNIVMPDZ-ZWDAVXSWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 425.46, ALogP 2.37, HBA 8, HBD 3, PSA 105.32, QED 0.41
Compound (SMILES): COCCOc1ccc2cc1CN(C)C/C=C/CCOc1cccc(c1)-c1ccnc(n1)N2
InChIKey: PHIBUDNSTRRWNP-ONEGZZNKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant Flt3 using poly(Glu,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 446.55, ALogP 4.68, HBA 7, HBD 1, PSA 68.74, QED 0.46
Compound (SMILES): CCS(=O)(=O)c1ccc2cc1CN(C)C/C=C/CCOc1cccc(c1)-c1ccnc(n1)N2
InChIKey: BUVPYHQHZUQYBS-SNAWJCMRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant Flt3 using poly(Glu,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 464.59, ALogP 4.45, HBA 7, HBD 1, PSA 84.42, QED 0.56
Compound (SMILES): CCS(=O)(=O)CCOc1ccc2cc1CN(C)C/C=C/CCOc1cccc(c1)-c1ccnc(n1)N2
InChIKey: KFBWYQJUHSEIDI-SNAWJCMRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant Flt3 using poly(Glu,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 508.64, ALogP 4.47, HBA 8, HBD 1, PSA 93.65, QED 0.5
Compound (SMILES): CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(OCC(=O)N3CCCC3)c(c2)C1
InChIKey: PURYJFFLQNINCL-NSCUHMNNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant Flt3 using poly(Glu,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 499.62, ALogP 4.66, HBA 7, HBD 1, PSA 79.82, QED 0.53
Compound (SMILES): CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(N3CCOCC3)c(c2)C1
InChIKey: AKRNFKRFCXLYGZ-NSCUHMNNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant Flt3 using poly(Glu,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 457.58, ALogP 4.49, HBA 7, HBD 1, PSA 62.75, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccn2c(-c3c(F)cccc3F)nnc2c1
InChIKey: ODZFDXUMFJMPJG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 404.42, ALogP 4.54, HBA 4, HBD 1, PSA 59.29, QED 0.54
Compound (SMILES): COC(=O)c1cc(C(=O)OC)c2c(Cl)cc(N)c(Cl)c2n1
InChIKey: MQQBXQCQMWMIOF-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 using NMeH as substrate by MTT assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 329.14, ALogP 2.7, HBA 6, HBD 1, PSA 91.51, QED 0.67
Compound (SMILES): COC(=O)c1cc(C(N)=O)nc2cc(N)cc(Cl)c12
InChIKey: MLYUHLUCDHNWLE-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 using NMeH as substrate by MTT assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 279.68, ALogP 1.36, HBA 5, HBD 2, PSA 108.3, QED 0.64
Compound (SMILES): COC(=O)c1cc(C(=O)OC)c2c(Cl)cc(NC(C)=O)cc2n1
InChIKey: YTSLLKKWXOACCG-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 using NMeH as substrate by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.73, ALogP 2.42, HBA 6, HBD 1, PSA 94.59, QED 0.86
Compound (SMILES): COC(=O)c1cc(C(N)=O)nc2cc(NC(C)=O)cc(Cl)c12
InChIKey: FBHYAAGASAXDMD-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 using NMeH as substrate by MTT assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 321.72, ALogP 1.73, HBA 5, HBD 2, PSA 111.38, QED 0.84
Compound (SMILES): COC(=O)c1cc(C(=O)OC)c2c(Cl)cc(N(C)C)cc2n1
InChIKey: PEGZMHKDEVWNGB-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 using NMeH as substrate by MTT assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 322.75, ALogP 2.53, HBA 6, HBD 0, PSA 68.73, QED 0.81
Compound (SMILES): COC(=O)c1cc(C(N)=O)nc2cc(N(C)C)cc(Cl)c12
InChIKey: ZLOXJKUGIKAPSK-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 using NMeH as substrate by MTT assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 307.74, ALogP 1.84, HBA 5, HBD 1, PSA 85.52, QED 0.87
Compound (SMILES): NC(=O)c1cc(C(N)=O)c2cc(I)c(N)cc2n1
InChIKey: ALGMCZXWZVNYPX-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 using NMeH as substrate by MTT assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 356.12, ALogP 0.62, HBA 4, HBD 3, PSA 125.09, QED 0.54
Compound (SMILES): COC(=O)c1cc(C(N)=O)nc2cc(N)c(I)cc12
InChIKey: ZRNARYRWQCEIKN-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 using NMeH as substrate by MTT assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 371.13, ALogP 1.31, HBA 5, HBD 2, PSA 108.3, QED 0.47
Compound (SMILES): COC(=O)c1cc(C(=O)OC)c2c(Cl)c(N)c(N)cc2n1
InChIKey: JQEQBXBFIGFHLK-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 using NMeH as substrate by MTT assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 309.71, ALogP 1.63, HBA 7, HBD 2, PSA 117.53, QED 0.64
Compound (SMILES): COC(=O)c1cc(C(N)=O)nc2cc(N)c(N)c(Cl)c12
InChIKey: OPMWAAPVLYDRBN-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 using NMeH as substrate by MTT assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 294.7, ALogP 0.94, HBA 6, HBD 3, PSA 134.32, QED 0.56
Compound (SMILES): COC(=O)c1cc(C(=O)OC)c2c(N)c(Cl)cc(Cl)c2n1
InChIKey: CFSNJOSOBPQZPO-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 using NMeH as substrate by MTT assay
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 329.14, ALogP 2.7, HBA 6, HBD 1, PSA 91.51, QED 0.67
Compound (SMILES): CN1C(=O)c2cc(C(N)=O)nc3c(Cl)cc(Cl)c1c23
InChIKey: HCTAXGHYYHCNPW-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 using NMeH as substrate by MTT assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 296.11, ALogP 2.23, HBA 3, HBD 1, PSA 76.29, QED 0.88
Compound (SMILES): CN1C(=O)c2cc(C(=O)NCc3ccccc3)nc3c(Cl)cc(Cl)c1c23
InChIKey: QMQRWHDSXZRHRJ-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 using NMeH as substrate by MTT assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 386.24, ALogP 4.06, HBA 3, HBD 1, PSA 62.3, QED 0.74
Compound (SMILES): CCOc1ccc2c(c1)c1c(n2CCF)CCCC1C(=O)N(CC)CC
InChIKey: NWTOHPLZYJPHQI-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in Wistar rat heart homogenate after 15 mins
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 360.47, ALogP 4.3, HBA 3, HBD 0, PSA 34.47, QED 0.74
Compound (SMILES): CCN(CC)C(=O)C1CCCc2c1c1c(F)cccc1n2CCF
InChIKey: SXUZXNFBYGVZCD-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in Wistar rat heart homogenate after 15 mins
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 334.41, ALogP 4.04, HBA 2, HBD 0, PSA 25.24, QED 0.81
Compound (SMILES): CCN(CC)C(=O)C1CCCc2c1c1cc(F)ccc1n2CCF
InChIKey: JBNWMDKNZKFUEB-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in Wistar rat heart homogenate after 15 mins
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 334.41, ALogP 4.04, HBA 2, HBD 0, PSA 25.24, QED 0.81
Compound (SMILES): CCN(CC)C(=O)C1CCCc2c1c1ccc(F)cc1n2CCF
InChIKey: QJLZJESMFQBPJH-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in Wistar rat heart homogenate after 15 mins
Measurement: Ki = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 334.41, ALogP 4.04, HBA 2, HBD 0, PSA 25.24, QED 0.81
Compound (SMILES): CCN(CC)C(=O)C1CCCc2c1c1cc(OC)c(F)cc1n2CCF
InChIKey: QMMGEIMAWWFSFZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in Wistar rat heart homogenate after 15 mins
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 364.44, ALogP 4.05, HBA 3, HBD 0, PSA 34.47, QED 0.78
Compound (SMILES): CCN(CC)C(=O)C1CCCc2c1c1cc(F)c(OC)cc1n2CCF
InChIKey: FGDKXQIJZSPQHK-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in Wistar rat heart homogenate after 15 mins
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 364.44, ALogP 4.05, HBA 3, HBD 0, PSA 34.47, QED 0.78
Compound (SMILES): O=C(C1CCCc2c1c1ccccc1n2CCF)N1CCOCC1
InChIKey: ZLZMNXPOZPKYOQ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in Wistar rat heart homogenate after 15 mins
Measurement: Ki = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 330.4, ALogP 2.89, HBA 3, HBD 0, PSA 34.47, QED 0.87
Compound (SMILES): O=C(C1CCCc2c1c1ccccc1n2CCF)N1CCCC1
InChIKey: FXEVJDXCCOMFPS-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in Wistar rat heart homogenate after 15 mins
Measurement: Ki = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 314.4, ALogP 3.65, HBA 2, HBD 0, PSA 25.24, QED 0.85
Compound (SMILES): O=C(C1CCCc2c1c1ccccc1n2CCF)N1CCCCC1
InChIKey: MCKAREGHLPTICA-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in Wistar rat heart homogenate after 15 mins
Measurement: Ki = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 328.43, ALogP 4.04, HBA 2, HBD 0, PSA 25.24, QED 0.83
Compound (SMILES): O=C(C1CCCc2c1c1ccccc1n2CCF)N1CCCCCC1
InChIKey: RFWUQGQUOTWOHA-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in Wistar rat heart homogenate after 15 mins
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 342.46, ALogP 4.43, HBA 2, HBD 0, PSA 25.24, QED 0.81
Compound (SMILES): CCCN(C)C(=O)C1CCCc2c1c1ccccc1n2CCF
InChIKey: BJYPWPFNMWVQLP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in Wistar rat heart homogenate after 15 mins
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 316.42, ALogP 3.9, HBA 2, HBD 0, PSA 25.24, QED 0.82
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)c2ccc(Cl)nc2)cc1
InChIKey: XQFLZAYGUSBJDS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of recombinant His-tagged EGFR expressed in baculovirus infected Sf9 cells after 1 hr by DELFIA/time-resolved fluorimetry assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.76, ALogP 2.16, HBA 4, HBD 1, PSA 76.13, QED 0.88
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(F)cc1)c1ccc(Cl)nc1
InChIKey: PAIRBWVQQXYUJV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of recombinant His-tagged EGFR expressed in baculovirus infected Sf9 cells after 1 hr by DELFIA/time-resolved fluorimetry assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 314.73, ALogP 1.99, HBA 4, HBD 1, PSA 76.13, QED 0.88
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Br)cc1)c1ccc(Cl)nc1
InChIKey: CMDXNJAGFJYDSL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of recombinant His-tagged EGFR expressed in baculovirus infected Sf9 cells after 1 hr by DELFIA/time-resolved fluorimetry assay
Measurement: IC50 = 29070 nM (pChEMBL 4.539999961853027)
Descriptors: MW 375.63, ALogP 2.62, HBA 4, HBD 1, PSA 76.13, QED 0.84
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)nc1
InChIKey: RHWDALMOXXJFOR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of recombinant His-tagged EGFR expressed in baculovirus infected Sf9 cells after 1 hr by DELFIA/time-resolved fluorimetry assay
Measurement: IC50 = 18150 nM (pChEMBL 4.739999771118164)
Descriptors: MW 331.18, ALogP 2.51, HBA 4, HBD 1, PSA 76.13, QED 0.88
Compound (SMILES): Cc1ccc(C(=O)NS(=O)(=O)c2ccccc2)c(Cl)n1
InChIKey: CSQZSEYDHDYCQL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of recombinant His-tagged EGFR expressed in baculovirus infected Sf9 cells after 1 hr by DELFIA/time-resolved fluorimetry assay
Measurement: IC50 = 21560 nM (pChEMBL 4.670000076293945)
Descriptors: MW 310.76, ALogP 2.16, HBA 4, HBD 1, PSA 76.13, QED 0.88
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)c2ccc(C)nc2Cl)cc1
InChIKey: HYSDNMWSBYIISH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of recombinant His-tagged EGFR expressed in baculovirus infected Sf9 cells after 1 hr by DELFIA/time-resolved fluorimetry assay
Measurement: IC50 = 15020 nM (pChEMBL 4.820000171661377)
Descriptors: MW 324.79, ALogP 2.47, HBA 4, HBD 1, PSA 76.13, QED 0.88
Compound (SMILES): Cc1ccc(C(=O)NS(=O)(=O)c2ccc(Br)cc2)c(Cl)n1
InChIKey: ARHVERBRASNVPZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of recombinant His-tagged EGFR expressed in baculovirus infected Sf9 cells after 1 hr by DELFIA/time-resolved fluorimetry assay
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 389.66, ALogP 2.92, HBA 4, HBD 1, PSA 76.13, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)c(Cl)n1
InChIKey: YLUKCEIRYXNIJA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of recombinant His-tagged EGFR expressed in baculovirus infected Sf9 cells after 1 hr by DELFIA/time-resolved fluorimetry assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 345.21, ALogP 2.82, HBA 4, HBD 1, PSA 76.13, QED 0.87
Compound (SMILES): CCc1ccc(C(SCCN)(c2ccccc2)c2ccccc2)cc1
InChIKey: FGUQEZOYIYHOAK-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) motor domain basal ATPase activity expressed in Escherichia coli BL21 (DE3) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: Ki = 57.5 nM (pChEMBL 7.239999771118164)
Descriptors: MW 347.53, ALogP 5.23, HBA 2, HBD 1, PSA 26.02, QED 0.59
Compound (SMILES): Cc1ccc(C(SCCN)(c2ccccc2)c2ccccc2)cc1
InChIKey: OWQZSPCKUCPBPY-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) motor domain basal ATPase activity expressed in Escherichia coli BL21 (DE3) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: Ki = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 333.5, ALogP 4.98, HBA 2, HBD 1, PSA 26.02, QED 0.64
Compound (SMILES): O=C(O)c1ccc2cc(C(=O)Nc3ccccc3)ccc2c1
InChIKey: GDJDMVVFDBFHGL-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyroGlu-Gly-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 > 62000 nM (pChEMBL 4.208000183105469)
Descriptors: MW 291.31, ALogP 3.79, HBA 2, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): NC(=O)c1ccc2cc(C(=O)Nc3ccccc3)ccc2c1
InChIKey: ZQENILNLUFAMQU-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Non-competitive inhibition of human uPA using pyroGlu-Gly-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 290.32, ALogP 3.19, HBA 2, HBD 2, PSA 72.19, QED 0.78
Compound (SMILES): COc1cc(NC(=O)c2ccc3cc(C(N)=O)ccc3c2)cc(OC)c1
InChIKey: IUZPFSNDKGJVQT-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyroGlu-Gly-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 350.37, ALogP 3.21, HBA 4, HBD 2, PSA 90.65, QED 0.74
Compound (SMILES): NCc1ccc(NC(=O)c2ccc3cc(C(N)=O)ccc3c2)cc1
InChIKey: YRYCLAOHZYWXCQ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyroGlu-Gly-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 319.36, ALogP 2.65, HBA 3, HBD 3, PSA 98.21, QED 0.69
Compound (SMILES): COC(=O)c1cccc(-c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)c1
InChIKey: NYRXZLGYPCLFKO-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyroGlu-Gly-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.43, ALogP 5.55, HBA 3, HBD 1, PSA 55.4, QED 0.47
Compound (SMILES): COc1cccc(-c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)c1
InChIKey: ZSBCJMMUMPKBTK-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyroGlu-Gly-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 353.42, ALogP 5.77, HBA 2, HBD 1, PSA 38.33, QED 0.51
Compound (SMILES): COC(=O)c1cccc(-c2ccc(NC(=O)c3ccc4cc(C(N)=O)ccc4c3)cc2)c1
InChIKey: JSHLGVDTUBOIPH-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyroGlu-Gly-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 424.46, ALogP 4.64, HBA 4, HBD 2, PSA 98.49, QED 0.46
Compound (SMILES): Cc1ccccc1C(=O)NC(=S)Nc1ccc(NC(=O)CCCCN(C)C)cc1.Cl
InChIKey: HFPWUHXOBGZITF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human SitT1 by Fluor de Lys fluorescence assay
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 412.56, ALogP 3.79, HBA 4, HBD 3, PSA 73.47, QED 0.45
Compound (SMILES): CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccccc2Cl)cc1.Cl
InChIKey: AJVLGQWVZFNYJL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human SitT1 by Fluor de Lys fluorescence assay
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 432.98, ALogP 4.14, HBA 4, HBD 3, PSA 73.47, QED 0.43
Compound (SMILES): CN(C)CCCCC(=O)Nc1ccc(NC(=O)NC(=O)c2ccc(C(C)(C)C)cc2)cc1.Cl
InChIKey: SCXIAKAZLROFEZ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human SitT1 by Fluor de Lys fluorescence assay
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 438.57, ALogP 4.62, HBA 4, HBD 3, PSA 90.54, QED 0.52
Compound (SMILES): CN(C)CCCCNC(=O)c1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1.Cl
InChIKey: AJXIRKZOFFMFQY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human SitT1 by Fluor de Lys fluorescence assay
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 454.64, ALogP 4.18, HBA 4, HBD 3, PSA 73.47, QED 0.41
Compound (SMILES): O=C1CCCC(=O)N1CCCCN1CCN(c2ccc3cc([N+](=O)[O-])ccc3n2)CC1
InChIKey: VTGAOGQALDOZIU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-Citalopram from SERT in rat cerebral cortex homogenates after 1 hr by liquid scintillation counter
Measurement: IC50 = 921.1 nM (pChEMBL 6.039999961853027)
Descriptors: MW 425.49, ALogP 2.58, HBA 7, HBD 0, PSA 99.89, QED 0.29
Compound (SMILES): CC1CN(c2ccc3cc([N+](=O)[O-])ccc3n2)CCN1CCCCN1C(=O)CC2(CCCC2)CC1=O
InChIKey: GWNCFDPHLBZSOJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-Citalopram from SERT in rat cerebral cortex homogenates after 1 hr by liquid scintillation counter
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 493.61, ALogP 4.14, HBA 7, HBD 0, PSA 99.89, QED 0.25
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ccc3cc([N+](=O)[O-])ccc3n2)CC1
InChIKey: SFHAKEGEUGENFJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-Citalopram from SERT in rat cerebral cortex homogenates after 1 hr by liquid scintillation counter
Measurement: IC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 479.58, ALogP 3.75, HBA 7, HBD 0, PSA 99.89, QED 0.26
Compound (SMILES): CC1CN(c2ccc3cc([N+](=O)[O-])ccc3n2)CCN1CCCCN1C(=O)CC(C)(C)CC1=O
InChIKey: RMKIOMJOLOSCQA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-Citalopram from SERT in rat cerebral cortex homogenates after 1 hr by liquid scintillation counter
Measurement: IC50 = 806.8 nM (pChEMBL 6.090000152587891)
Descriptors: MW 467.57, ALogP 3.61, HBA 7, HBD 0, PSA 99.89, QED 0.27
Compound (SMILES): CC1(C)CC(=O)N(CCCCN2CCN(c3ccc4cc([N+](=O)[O-])ccc4n3)CC2)C(=O)C1
InChIKey: CUWCLXPLJXJKFX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-Citalopram from SERT in rat cerebral cortex homogenates after 1 hr by liquid scintillation counter
Measurement: IC50 = 616.3 nM (pChEMBL 6.210000038146973)
Descriptors: MW 453.54, ALogP 3.22, HBA 7, HBD 0, PSA 99.89, QED 0.27
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2ccc3cc([N+](=O)[O-])ccc3n2)CC1
InChIKey: PRTVRLZORAJMAP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-Citalopram from SERT in rat cerebral cortex homogenates after 1 hr by liquid scintillation counter
Measurement: IC50 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 459.51, ALogP 3.34, HBA 7, HBD 0, PSA 99.89, QED 0.23
Compound (SMILES): CC1(C)CC(=O)N(CCCCN2CCN(c3ccc4c(Cl)cccc4n3)CC2)C(=O)C1
InChIKey: YEOMQNMROSDBIX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-Citalopram from SERT in rat cerebral cortex homogenates after 1 hr by liquid scintillation counter
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 442.99, ALogP 3.97, HBA 5, HBD 0, PSA 56.75, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc2nc(N3CCN(CCCCN4C(=O)CC5(CCCC5)CC4=O)CC3)ccc2c1
InChIKey: XWDSWDKREYDRLP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-Citalopram from SERT in rat cerebral cortex homogenates after 1 hr by liquid scintillation counter
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 491.64, ALogP 3.8, HBA 6, HBD 1, PSA 85.85, QED 0.47
Compound (SMILES): CC1CN(c2ccc3ccccc3n2)CCN1CCCCN1C(=O)CC(C)(C)CC1=O
InChIKey: VWTPZJVBGNEPIU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-Citalopram from SERT in rat cerebral cortex homogenates after 1 hr by liquid scintillation counter
Measurement: IC50 = 170.7 nM (pChEMBL 6.769999980926514)
Descriptors: MW 422.57, ALogP 3.7, HBA 5, HBD 0, PSA 56.75, QED 0.52
Compound (SMILES): Cn1c(=O)c2c(ccn2CC(=O)Nc2nc(-c3ccc(F)cc3)cs2)n(C)c1=O
InChIKey: XXAJTWFMFVVGIN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in human IMR90 cells assessed as inhibition of acrolein-induced calcium influx after 40 mins by fluorescence analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 413.43, ALogP 1.94, HBA 8, HBD 1, PSA 90.92, QED 0.55
Compound (SMILES): Cc1cc2ncn(Cc3ccc(Cl)cc3)c2cc1C
InChIKey: AGMQHEBJQCVRFK-UHFFFAOYSA-N
Target: Enoyl-acyl carrier reductase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q6UCJ9
Assay: Inhibition of Toxoplasma gondii enoyl-ACP reductase-NADH complex
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 270.76, ALogP 4.35, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): COc1ccc(Cn2cnc3ccccc32)cc1
InChIKey: RRMGDBMJFCPAPF-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Malachite Green assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 238.29, ALogP 3.09, HBA 3, HBD 0, PSA 27.05, QED 0.7
Compound (SMILES): O=C(CCC(F)(F)F)N1CCC(c2nc(Cc3cccs3)no2)CC1
InChIKey: ZAAYQIWMYSIIMR-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv EthR in Mycobacterium tuberculosis H37Rv expressing GFP infected mouse in RAW264.7 cells assessed as potentiation of ethionamide-induced antitubercular activity after 5 days by SYTO60-based fluorescence microscopy
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 373.4, ALogP 3.77, HBA 5, HBD 0, PSA 59.23, QED 0.8
Compound (SMILES): O=C(CCC(F)(F)F)N1CCC(c2nc(-c3nccs3)no2)CC1
InChIKey: HHWOKDABGQJATF-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv EthR in Mycobacterium tuberculosis H37Rv expressing GFP infected mouse in RAW264.7 cells assessed as potentiation of ethionamide-induced antitubercular activity after 5 days by SYTO60-based fluorescence microscopy
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 360.36, ALogP 3.24, HBA 6, HBD 0, PSA 72.12, QED 0.84
Compound (SMILES): CCN(CC)CCOc1ccc2cc1CN(C)C/C=C/CCOc1cccc(c1)-c1ccnc(n1)N2
InChIKey: PCPQEEKOBNWGAR-VOTSOKGWSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant Flt3 using poly(Glu,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 487.65, ALogP 5.38, HBA 7, HBD 1, PSA 62.75, QED 0.47
Compound (SMILES): CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(OCCN3CCCC3)c(c2)C1
InChIKey: MWGRYABLZKKGOT-NSCUHMNNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant Flt3 using poly(Glu,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 485.63, ALogP 5.13, HBA 7, HBD 1, PSA 62.75, QED 0.51
Compound (SMILES): CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(OCCN3CCOCC3)c(c2)C1
InChIKey: VKNAJXFNUPMHHE-NSCUHMNNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant Flt3 using poly(Glu,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 501.63, ALogP 4.37, HBA 8, HBD 1, PSA 71.98, QED 0.53
Compound (SMILES): CN1CCN(CCOc2ccc3cc2CN(C)C/C=C/CCOc2cccc(c2)-c2ccnc(n2)N3)CC1
InChIKey: JZZOHGCQTMNNHS-ONEGZZNKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant Flt3 using poly(Glu,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 514.67, ALogP 4.28, HBA 8, HBD 1, PSA 65.99, QED 0.52
Compound (SMILES): CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(OCCN3CCCCC3)c(c2)C1
InChIKey: GOWRQMXPMZRPRM-ONEGZZNKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant Flt3 using poly(Glu,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 499.66, ALogP 5.52, HBA 7, HBD 1, PSA 62.75, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1cc2nnc(-c3c(F)cccc3F)n2n(C)c1=O
InChIKey: BWEZDKUJAAXSDM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant P38alpha assessed as inhibition of GST-tagged ATF2 phosphorylation after 1 hr by HTRF assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 435.43, ALogP 3.24, HBA 6, HBD 1, PSA 81.29, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1cc2nnc(-c3c(F)cccc3Cl)n2n(C)c1=O
InChIKey: KHRLODXRKGJDIV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant P38alpha assessed as inhibition of GST-tagged ATF2 phosphorylation after 1 hr by HTRF assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 451.89, ALogP 3.76, HBA 6, HBD 1, PSA 81.29, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1cc2nnc(-c3c(C)cccc3F)n2n(C)c1=O
InChIKey: VZDQDZPUDMWPCP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant P38alpha assessed as inhibition of GST-tagged ATF2 phosphorylation after 1 hr by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 431.47, ALogP 3.41, HBA 6, HBD 1, PSA 81.29, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1cc2nnc(-c3cc(F)ccc3Cl)n2n(C)c1=O
InChIKey: NTXLOWFVDHSBBZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant P38alpha assessed as inhibition of GST-tagged ATF2 phosphorylation after 1 hr by HTRF assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 451.89, ALogP 3.76, HBA 6, HBD 1, PSA 81.29, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1cc2nnc(-c3ccc(F)cc3F)n2n(C)c1=O
InChIKey: VJBQAADRGIODRJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant P38alpha assessed as inhibition of GST-tagged ATF2 phosphorylation after 1 hr by HTRF assay
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 435.43, ALogP 3.24, HBA 6, HBD 1, PSA 81.29, QED 0.53
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1cc2nnc(-c3c(F)cccc3F)n2n(C)c1=O
InChIKey: ITNOIVMPVLMCAJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant P38alpha assessed as inhibition of GST-tagged ATF2 phosphorylation after 1 hr by HTRF assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 453.42, ALogP 3.38, HBA 6, HBD 1, PSA 81.29, QED 0.51
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1cc2nnc(-c3c(F)cccc3Cl)n2n(C)c1=O
InChIKey: NKSUTIFGDVDLOA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant P38alpha assessed as inhibition of GST-tagged ATF2 phosphorylation after 1 hr by HTRF assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 469.88, ALogP 3.89, HBA 6, HBD 1, PSA 81.29, QED 0.49
Compound (SMILES): Cc1cccc(F)c1-c1nnc2cc(-c3cc(C(=O)NC4CC4)cc(F)c3C)c(=O)n(C)n12
InChIKey: UYBZMQSDHCLFST-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant P38alpha assessed as inhibition of GST-tagged ATF2 phosphorylation after 1 hr by HTRF assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 449.46, ALogP 3.55, HBA 6, HBD 1, PSA 81.29, QED 0.52
Compound (SMILES): CCn1c(=O)c(-c2cc(C(=O)NC3CC3)ccc2C)cc2nnc(-c3c(F)cccc3F)n21
InChIKey: FECVHEVOYIXWFN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant P38alpha assessed as inhibition of GST-tagged ATF2 phosphorylation after 1 hr by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 449.46, ALogP 3.72, HBA 6, HBD 1, PSA 81.29, QED 0.5
Compound (SMILES): CCn1c(=O)c(-c2cc(C(=O)NC3CC3)ccc2C)cc2nnc(-c3c(F)cccc3Cl)n21
InChIKey: JCOILWGRHHMFON-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant P38alpha assessed as inhibition of GST-tagged ATF2 phosphorylation after 1 hr by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 465.92, ALogP 4.24, HBA 6, HBD 1, PSA 81.29, QED 0.48
Compound (SMILES): CCn1c(=O)c(-c2cc(C(=O)NC3CC3)ccc2C)cc2nnc(-c3c(C)cccc3F)n21
InChIKey: RMEGGUOYWTWDTL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant P38alpha assessed as inhibition of GST-tagged ATF2 phosphorylation after 1 hr by HTRF assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 445.5, ALogP 3.89, HBA 6, HBD 1, PSA 81.29, QED 0.51
Compound (SMILES): CCn1c(=O)c(-c2cc(C(=O)NC3CC3)cc(F)c2C)cc2nnc(-c3c(F)cccc3F)n21
InChIKey: CQUGPTMVRUCNHK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant P38alpha assessed as inhibition of GST-tagged ATF2 phosphorylation after 1 hr by HTRF assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 467.45, ALogP 3.86, HBA 6, HBD 1, PSA 81.29, QED 0.48
Compound (SMILES): CCn1c(=O)c(-c2cc(C(=O)NC3CC3)cc(F)c2C)cc2nnc(-c3c(F)cccc3Cl)n21
InChIKey: NIPDDLFKIMAGDA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant P38alpha assessed as inhibition of GST-tagged ATF2 phosphorylation after 1 hr by HTRF assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 483.91, ALogP 4.38, HBA 6, HBD 1, PSA 81.29, QED 0.46
Compound (SMILES): CN(C)C(=O)c1cc2c3c(c(Cl)cc(Cl)c3n1)N(C)C2=O
InChIKey: VTRMEINEZNWSPB-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 using NMeH as substrate by MTT assay
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.17, ALogP 2.83, HBA 3, HBD 0, PSA 53.51, QED 0.81
Compound (SMILES): CNc1c(Cl)c(N)c2c3c(cc(C(N)=O)nc13)C(=O)N2C
InChIKey: WMSWELFDEDECGY-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 using NMeH as substrate by MTT assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 305.73, ALogP 1.2, HBA 5, HBD 3, PSA 114.34, QED 0.72
Compound (SMILES): Cc1cn(CC(=O)c2ccc([N+](=O)[O-])cc2)cn1
InChIKey: BFLDOICPKSFEOE-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of oxyhemoglobin to methemoglobin by UV spectrophotometer analysis
Measurement: Ki = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 245.24, ALogP 1.98, HBA 5, HBD 0, PSA 78.03, QED 0.47
Compound (SMILES): Cc1cncn1CC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: VBFMELHQDYSEQJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P70313
Assay: Inhibition of C57BL/6 mouse eNOS assessed as conversion of oxyhemoglobin to methemoglobin by UV spectrophotometer analysis
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 245.24, ALogP 1.98, HBA 5, HBD 0, PSA 78.03, QED 0.47