lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H]1C(=O)N(CC(=O)O)C[C@H](c2ccccc2)c2cc(Cl)ccc21
InChIKey: CUKQKKMMMTUVHO-WOJBJXKFSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase assessed as conversion of [3H]farnesyl phosphate to [3H]squalene after 10 mins by scintillation counting
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 385.89, ALogP 4.53, HBA 2, HBD 1, PSA 57.61, QED 0.82
Compound (SMILES): CC(C)C[C@H]1C(=O)N(CC(=O)O)C[C@H](c2ccccc2Br)c2cc(Cl)ccc21
InChIKey: FIXFRXKZQMMDHW-RTBURBONSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase assessed as conversion of [3H]farnesyl phosphate to [3H]squalene after 10 mins by scintillation counting
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 464.79, ALogP 5.29, HBA 2, HBD 1, PSA 57.61, QED 0.65
Compound (SMILES): COc1ccccc1[C@H]1CN(CC(=O)O)C(=O)[C@H](CC(C)C)c2ccc(Cl)cc21
InChIKey: YBPYETHENAODPQ-WOJBJXKFSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase assessed as conversion of [3H]farnesyl phosphate to [3H]squalene after 10 mins by scintillation counting
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 415.92, ALogP 4.54, HBA 3, HBD 1, PSA 66.84, QED 0.75
Compound (SMILES): COc1cccc([C@H]2CN(CC(=O)O)C(=O)[C@H](CC(C)C)c3ccc(Cl)cc32)c1OC
InChIKey: AQYUGNGWEXBZGP-WOJBJXKFSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase assessed as conversion of [3H]farnesyl phosphate to [3H]squalene after 10 mins by scintillation counting
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 445.94, ALogP 4.55, HBA 4, HBD 1, PSA 76.07, QED 0.68
Compound (SMILES): CC(C)C[C@H]1C(=O)N(CC(=O)NCCCCCC(=O)O)C[C@H](c2ccccc2Cl)c2cc(Cl)ccc21
InChIKey: LFTDPLLBAFQCLO-DNQXCXABSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase assessed as conversion of [3H]farnesyl phosphate to [3H]squalene after 10 mins by scintillation counting
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 533.5, ALogP 5.86, HBA 3, HBD 2, PSA 86.71, QED 0.35
Compound (SMILES): CC(C)C[C@H]1C(=O)N(CC(=O)N2CCC(CC(=O)O)CC2)C[C@H](c2ccccc2Cl)c2cc(Cl)ccc21
InChIKey: SJYICAYPBJXIFV-JWQCQUIFSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase assessed as conversion of [3H]farnesyl phosphate to [3H]squalene after 10 mins by scintillation counting
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 545.51, ALogP 5.81, HBA 3, HBD 1, PSA 77.92, QED 0.48
Compound (SMILES): CC(C)C[C@H]1C(=O)N(CC(=O)N2CCC(C(=O)O)CC2)C[C@H](c2ccccc2Cl)c2cc(Cl)ccc21
InChIKey: MJBBWPDFYUSKKR-DNQXCXABSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase assessed as conversion of [3H]farnesyl phosphate to [3H]squalene after 10 mins by scintillation counting
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 531.48, ALogP 5.42, HBA 3, HBD 1, PSA 77.92, QED 0.54
Compound (SMILES): COc1ccccc1[C@H]1CN(CC(=O)N2CCCCC2)C(=O)[C@H](CC(C)C)c2ccc(Cl)cc21
InChIKey: VMCQFERNKVBDRT-JWQCQUIFSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase assessed as conversion of [3H]farnesyl phosphate to [3H]squalene after 10 mins by scintillation counting
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 483.05, ALogP 5.46, HBA 3, HBD 0, PSA 49.85, QED 0.55
Compound (SMILES): COc1ccccc1[C@H]1CN(CC(=O)N2CCC(C(=O)O)CC2)C(=O)[C@H](CC(C)C)c2ccc(Cl)cc21
InChIKey: UIDVDWBJUGYMJC-JWQCQUIFSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase assessed as conversion of [3H]farnesyl phosphate to [3H]squalene after 10 mins by scintillation counting
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 527.06, ALogP 4.78, HBA 4, HBD 1, PSA 87.15, QED 0.56
Compound (SMILES): COc1cccc([C@H]2CN(CC(=O)N3CCC(C(=O)O)CC3)C(=O)[C@H](CC(C)C)c3ccc(Cl)cc32)c1OC
InChIKey: WMJMBQSUCFTOQK-JWQCQUIFSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase assessed as conversion of [3H]farnesyl phosphate to [3H]squalene after 10 mins by scintillation counting
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 557.09, ALogP 4.78, HBA 5, HBD 1, PSA 96.38, QED 0.5
Compound (SMILES): COc1cccc([C@H]2CN(CC(=O)N3CCC(C(=O)O)CC3)C(=O)[C@@H](CC(C)C)c3ccc(Cl)cc32)c1OC
InChIKey: WMJMBQSUCFTOQK-LOSJGSFVSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase assessed as conversion of [3H]farnesyl phosphate to [3H]squalene after 10 mins by scintillation counting
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 557.09, ALogP 4.78, HBA 5, HBD 1, PSA 96.38, QED 0.5
Compound (SMILES): COc1cccc([C@@H]2CN(CC(=O)N3CCC(C(=O)O)CC3)C(=O)[C@H](CC(C)C)c3ccc(Cl)cc32)c1OC
InChIKey: WMJMBQSUCFTOQK-RPBOFIJWSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase assessed as conversion of [3H]farnesyl phosphate to [3H]squalene after 10 mins by scintillation counting
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 557.09, ALogP 4.78, HBA 5, HBD 1, PSA 96.38, QED 0.5
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OC[C@H]2C[C@@H]2C(=O)NS(C)(=O)=O)c1
InChIKey: GVPWTNYUPQDJAS-QYSAAILDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in PBS buffer using tetradecapeptide at pH 7.4
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 816.84, ALogP 6.31, HBA 9, HBD 2, PSA 132.5, QED 0.13
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC2(Cc3nn[nH]n3)CC2)c1
InChIKey: UQAYVLAYSNHNRH-GPOMZPHUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in PBS buffer using tetradecapeptide at pH 7.4
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 777.79, ALogP 7.14, HBA 9, HBD 2, PSA 123.72, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)NC12NC(=O)C3(O)C4C5CC(C6C5C3C61)C42
InChIKey: OSKMOKTVGGXEKD-JETBFYLOSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 subtype C protease expressed in Escherichia coli BL21 assessed as hydrolysis of substrate using chromogenic substrate Lys-Ala-Arg-Val-Nle-p-nitro-Phe-Glu-Ala-Nle-NH2 by spectrophotometric analysis
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 618.69, ALogP -3.25, HBA 9, HBD 9, PSA 249.28, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)Nc1cccc(O)c1
InChIKey: SUNJVZWWPUGLHW-IVDANQHDSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 subtype C protease expressed in Escherichia coli BL21 assessed as hydrolysis of substrate using chromogenic substrate Lys-Ala-Arg-Val-Nle-p-nitro-Phe-Glu-Ala-Nle-NH2 by spectrophotometric analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 509.56, ALogP -0.96, HBA 8, HBD 8, PSA 220.18, QED 0.15
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)NC12NC(=O)C3(OC(C)=O)C4C5CC(C6C5C3C61)C42
InChIKey: OKELNZZICKCXRI-OVWQRFPNSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 subtype C protease expressed in Escherichia coli BL21 assessed as hydrolysis of substrate using chromogenic substrate Lys-Ala-Arg-Val-Nle-p-nitro-Phe-Glu-Ala-Nle-NH2 by spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 660.73, ALogP -2.68, HBA 10, HBD 8, PSA 255.35, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)NC12NC(=O)C3(O)C4C5CC(C6C5C3C61)C42
InChIKey: FZINVUNMMCVSEY-VDKNVLLZSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 subtype C protease expressed in Escherichia coli BL21 assessed as hydrolysis of substrate using chromogenic substrate Lys-Ala-Arg-Val-Nle-p-nitro-Phe-Glu-Ala-Nle-NH2 by spectrophotometric analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 531.61, ALogP -1.72, HBA 7, HBD 7, PSA 199.95, QED 0.16
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NC12NC(=O)C3(O)C4C5CC(C6C5C3C61)C42)C(C)C
InChIKey: PXOOBQOHKOBRIX-IBBVTADVSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 subtype C protease expressed in Escherichia coli BL21 assessed as hydrolysis of substrate using chromogenic substrate Lys-Ala-Arg-Val-Nle-p-nitro-Phe-Glu-Ala-Nle-NH2 by spectrophotometric analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 646.74, ALogP -2.61, HBA 9, HBD 9, PSA 249.28, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)NC12NC(=O)C3(O)C4C5CC(C6C5C3C61)C42
InChIKey: GYPJCAPNWXJBPL-JETBFYLOSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 subtype C protease expressed in Escherichia coli BL21 assessed as hydrolysis of substrate using chromogenic substrate Lys-Ala-Arg-Val-Nle-p-nitro-Phe-Glu-Ala-Nle-NH2 by spectrophotometric analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 617.7, ALogP -3.85, HBA 9, HBD 9, PSA 255.07, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)N[C@]12NC(=O)[C@@]3(O)C4C5CC(C6C5C3C61)C42
InChIKey: ZNRTXPPHWVQQNY-PUVOJDSPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 subtype C protease expressed in Escherichia coli BL21 assessed as hydrolysis of substrate using chromogenic substrate Lys-Ala-Arg-Val-Nle-p-nitro-Phe-Glu-Ala-Nle-NH2 by spectrophotometric analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 489.57, ALogP -2.6, HBA 7, HBD 7, PSA 182.88, QED 0.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)N[C@@]12NC(=O)[C@]3(O)C4C5CC(C6C5C3C61)C42
InChIKey: ZNRTXPPHWVQQNY-KAMCHVGDSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 subtype C protease expressed in Escherichia coli BL21 assessed as hydrolysis of substrate using chromogenic substrate Lys-Ala-Arg-Val-Nle-p-nitro-Phe-Glu-Ala-Nle-NH2 by spectrophotometric analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 489.57, ALogP -2.6, HBA 7, HBD 7, PSA 182.88, QED 0.19
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(C(C)=O)=CC[C@@H]32)C1
InChIKey: MZWRIOUCMXPLKV-RFOVXIPZSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular steroid 17-alpha-hydroxylase
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 356.51, ALogP 5.01, HBA 3, HBD 0, PSA 43.37, QED 0.52
Compound (SMILES): CC(=O)[C@H]1C(NCc2ccccc2)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: WVPKGCIRBRCVAQ-KVNLSTIYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 assessed as cleavage of substrate using H-Gly-Pro-AMC chromogenic substrate after 10 mins by double beam spectrophotometer
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 421.63, ALogP 5.28, HBA 3, HBD 2, PSA 49.33, QED 0.65
Compound (SMILES): COc1ccc(/C=C/C(=O)C2=CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1OC
InChIKey: CCBWHRQJWQXROR-YSJIJSRXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 assessed as cleavage of substrate using H-Gly-Pro-AMC chromogenic substrate after 10 mins by double beam spectrophotometer
Measurement: IC50 = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 462.63, ALogP 6.15, HBA 4, HBD 1, PSA 55.76, QED 0.42
Compound (SMILES): CCCN1C(c2ccc(OC)cc2)CC(=O)[C@H]2C1C[C@H]1[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]21C
InChIKey: WXUHGJATPSNETO-RPLFDWKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 assessed as cleavage of substrate using H-Gly-Pro-AMC chromogenic substrate after 10 mins by double beam spectrophotometer
Measurement: IC50 = 32700 nM (pChEMBL 4.489999771118164)
Descriptors: MW 491.72, ALogP 6.34, HBA 4, HBD 1, PSA 49.77, QED 0.5
Compound (SMILES): CCCN1C(c2ccc(C(C)C)cc2)CC(=O)[C@H]2C1C[C@H]1[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]21C
InChIKey: CRNOHPGCPLJAOD-OZJDSUQSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 assessed as cleavage of substrate using H-Gly-Pro-AMC chromogenic substrate after 10 mins by double beam spectrophotometer
Measurement: IC50 = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 503.77, ALogP 7.45, HBA 3, HBD 1, PSA 40.54, QED 0.43
Compound (SMILES): CC(C)NCc1c(C(=O)N[C@@H]2CCC[C@H](O)C2)noc1-c1ccc(C(F)(F)F)cc1
InChIKey: MGEUGBNDNXYIDC-CVEARBPZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 425.45, ALogP 3.89, HBA 5, HBD 3, PSA 87.39, QED 0.65
Compound (SMILES): CC(C)N(C)Cc1c(C(=O)N[C@@H]2CCC[C@H](O)C2)noc1-c1ccc(C(F)(F)F)cc1
InChIKey: IXOFSVWMUOLBKT-SJORKVTESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO-K1 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ influx by FLIPR assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 439.48, ALogP 4.23, HBA 5, HBD 2, PSA 78.6, QED 0.7
Compound (SMILES): CCN(Cc1c(C(=O)N[C@@H]2CCC[C@H](O)C2)noc1-c1ccc(C(F)(F)F)cc1)C(C)C
InChIKey: DISXQTWISHCFDW-MSOLQXFVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO-K1 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ influx by FLIPR assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 453.51, ALogP 4.62, HBA 5, HBD 2, PSA 78.6, QED 0.64
Compound (SMILES): O=C(N[C@@H]1CCC[C@H](O)C1)c1noc(-c2ccc(C(F)(F)F)cc2)c1CNC1CC1
InChIKey: PGQSHZSSOJRXEF-CVEARBPZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO-K1 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ influx by FLIPR assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 423.44, ALogP 3.65, HBA 5, HBD 3, PSA 87.39, QED 0.66
Compound (SMILES): O=C(N[C@@H]1CCC[C@H](O)C1)c1noc(-c2ccc(C(F)(F)F)cc2)c1CNC1CCC1
InChIKey: KHLPCHISMUVCSM-SJORKVTESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO-K1 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ influx by FLIPR assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 437.46, ALogP 4.04, HBA 5, HBD 3, PSA 87.39, QED 0.64
Compound (SMILES): CC(C)CNCc1c(C(=O)N[C@@H]2CCC[C@H](O)C2)noc1-c1ccc(C(F)(F)F)cc1
InChIKey: YTLXHZXWTRZESG-SJORKVTESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO-K1 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ influx by FLIPR assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 439.48, ALogP 4.14, HBA 5, HBD 3, PSA 87.39, QED 0.6
Compound (SMILES): O=C(N[C@@H]1CCC[C@H](O)C1)c1noc(-c2ccc(C(F)(F)F)cc2)c1CNCC1CC1
InChIKey: LMSJYUZNYIXVAJ-SJORKVTESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO-K1 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ influx by FLIPR assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 437.46, ALogP 3.89, HBA 5, HBD 3, PSA 87.39, QED 0.61
Compound (SMILES): O=C(N[C@@H]1CCC[C@H](O)C1)c1noc(-c2ccc(C(F)(F)F)cc2)c1CNCC1CCC1
InChIKey: RXDSHBPQPIRHPX-MSOLQXFVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO-K1 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ influx by FLIPR assay
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 451.49, ALogP 4.28, HBA 5, HBD 3, PSA 87.39, QED 0.58
Compound (SMILES): C[C@H](NCc1c(C(=O)N[C@@H]2CCC[C@H](O)C2)noc1-c1ccc(C(F)(F)F)cc1)C(F)(F)F
InChIKey: NNEPHZMMSYMBQT-GLQYFDAESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO-K1 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ influx by FLIPR assay
Measurement: IC50 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 479.42, ALogP 4.43, HBA 5, HBD 3, PSA 87.39, QED 0.53
Compound (SMILES): CN(Cc1c(C(=O)N[C@@H]2CCC[C@H](O)C2)noc1-c1ccc(C(F)(F)F)cc1)[C@@H]1CCOC1
InChIKey: LIVRZEBOZTZRGY-KURKYZTESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO-K1 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ influx by FLIPR assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 467.49, ALogP 3.61, HBA 6, HBD 2, PSA 87.83, QED 0.68
Compound (SMILES): CN(Cc1c(C(=O)N[C@@H]2CCC[C@H](O)C2)noc1-c1ccc(C(F)(F)F)cc1)C1CCOCC1
InChIKey: NBHDZIBOGDDMDF-MJGOQNOKSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO-K1 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ influx by FLIPR assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 481.52, ALogP 4, HBA 6, HBD 2, PSA 87.83, QED 0.65
Compound (SMILES): O=C(N[C@@H]1CCC[C@H](O)C1)c1noc(-c2ccc(C(F)(F)F)cc2)c1CNCC(O)C(F)(F)F
InChIKey: HSJUMDPVHRNNSM-CNYCQXTOSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO-K1 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ influx by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 495.42, ALogP 3.41, HBA 6, HBD 4, PSA 107.62, QED 0.44
Compound (SMILES): CC(C)[C@H](CO)NCc1c(C(=O)N[C@@H]2CCC[C@H](O)C2)noc1-c1ccc(C(F)(F)F)cc1
InChIKey: BJXXTUUHHKNKSP-AOIWGVFYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO-K1 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ influx by FLIPR assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 469.5, ALogP 3.5, HBA 6, HBD 4, PSA 107.62, QED 0.47
Compound (SMILES): CC(C)[C@@H](CO)NCc1c(C(=O)N[C@@H]2CCC[C@H](O)C2)noc1-c1ccc(C(F)(F)F)cc1
InChIKey: BJXXTUUHHKNKSP-ZIFCJYIRSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO-K1 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ influx by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 469.5, ALogP 3.5, HBA 6, HBD 4, PSA 107.62, QED 0.47
Compound (SMILES): CC(C)(CO)CNCc1c(C(=O)N[C@@H]2CCC[C@H](O)C2)noc1-c1ccc(C(F)(F)F)cc1
InChIKey: KBEWJXHLWZGYOK-SJORKVTESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO-K1 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ influx by FLIPR assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 469.5, ALogP 3.5, HBA 6, HBD 4, PSA 107.62, QED 0.47
Compound (SMILES): COCCNCc1c(C(=O)N[C@@H]2CCC[C@H](O)C2)noc1-c1ccc(C(F)(F)F)cc1
InChIKey: DUXQPFCZLYOGJW-CVEARBPZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO-K1 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ influx by FLIPR assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 441.45, ALogP 3.13, HBA 6, HBD 3, PSA 96.62, QED 0.55
Compound (SMILES): COCCN(C)Cc1c(C(=O)N[C@@H]2CCC[C@H](O)C2)noc1-c1ccc(C(F)(F)F)cc1
InChIKey: HDNOSZLMFBIFFW-SJORKVTESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO-K1 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ influx by FLIPR assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 455.48, ALogP 3.47, HBA 6, HBD 2, PSA 87.83, QED 0.63
Compound (SMILES): CN(CCS(C)(=O)=O)Cc1c(C(=O)N[C@@H]2CCC[C@H](O)C2)noc1-c1ccc(C(F)(F)F)cc1
InChIKey: HLPIEPZFWBATOO-SJORKVTESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO-K1 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ influx by FLIPR assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 503.54, ALogP 2.87, HBA 7, HBD 2, PSA 112.74, QED 0.57
Compound (SMILES): CN(Cc1c(C(=O)N[C@@H]2CCC[C@H](O)C2)noc1-c1ccc(C(F)(F)F)cc1)C[C@@H]1CCCO1
InChIKey: FRTIMWBNOWNOEW-QYZOEREBSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO-K1 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ influx by FLIPR assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 481.52, ALogP 4, HBA 6, HBD 2, PSA 87.83, QED 0.62
Compound (SMILES): NC(=O)C1CCN(Cc2c(C(=O)N[C@@H]3CCC[C@H](O)C3)noc2-c2ccc(C(F)(F)F)cc2)CC1
InChIKey: LYGNLNXLSQYYTC-MSOLQXFVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO-K1 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ influx by FLIPR assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 494.51, ALogP 3.09, HBA 6, HBD 3, PSA 121.69, QED 0.57
Compound (SMILES): O=c1oc2ccccc2cc1-c1cccs1
InChIKey: AUISNCGJDLDBGR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in BTI-TN-5B1-4 cells assessed as H2O2 production using para-tyramine substrate by fluorimetric method
Measurement: IC50 = 6370 nM (pChEMBL 5.199999809265137)
Descriptors: MW 228.27, ALogP 3.52, HBA 3, HBD 0, PSA 30.21, QED 0.6
Compound (SMILES): O=c1oc2ccccc2cc1-c1ccsc1
InChIKey: AYXHEBIDAQCXLK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in BTI-TN-5B1-4 cells assessed as H2O2 production using para-tyramine substrate by fluorimetric method
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 228.27, ALogP 3.52, HBA 3, HBD 0, PSA 30.21, QED 0.6
Compound (SMILES): O=c1oc2ccccc2cc1-c1c[nH]c2ccccc12
InChIKey: SJINJRAEKWXGKE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in BTI-TN-5B1-4 cells assessed as H2O2 production using para-tyramine substrate by fluorimetric method
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 261.28, ALogP 3.94, HBA 2, HBD 1, PSA 46, QED 0.53
Compound (SMILES): COc1ccc2cc(-c3cccs3)c(=O)oc2c1
InChIKey: KPDCQGDQRCDXTP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in BTI-TN-5B1-4 cells assessed as H2O2 production using para-tyramine substrate by fluorimetric method
Measurement: IC50 = 262.95 nM (pChEMBL 6.579999923706055)
Descriptors: MW 258.3, ALogP 3.53, HBA 4, HBD 0, PSA 39.44, QED 0.66
Compound (SMILES): COc1ccc2cc(-c3ccsc3)c(=O)oc2c1
InChIKey: WAJKAWOYYMLWNI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in BTI-TN-5B1-4 cells assessed as H2O2 production using para-tyramine substrate by fluorimetric method
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 258.3, ALogP 3.53, HBA 4, HBD 0, PSA 39.44, QED 0.66
Compound (SMILES): COc1ccc2cc(-c3c[nH]c4ccccc34)c(=O)oc2c1
InChIKey: SFSKAYKRXSWNTD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in BTI-TN-5B1-4 cells assessed as H2O2 production using para-tyramine substrate by fluorimetric method
Measurement: IC50 = 9670 nM (pChEMBL 5.010000228881836)
Descriptors: MW 291.31, ALogP 3.95, HBA 3, HBD 1, PSA 55.23, QED 0.57
Compound (SMILES): COc1ccc2oc(=O)c(-c3cccs3)cc2c1
InChIKey: XEXBSPAKFREWBE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in BTI-TN-5B1-4 cells assessed as H2O2 production using para-tyramine substrate by fluorimetric method
Measurement: IC50 = 633.55 nM (pChEMBL 6.199999809265137)
Descriptors: MW 258.3, ALogP 3.53, HBA 4, HBD 0, PSA 39.44, QED 0.66
Compound (SMILES): COc1ccc2oc(=O)c(-c3ccsc3)cc2c1
InChIKey: OOEJVBXLJQBJNN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in BTI-TN-5B1-4 cells assessed as H2O2 production using para-tyramine substrate by fluorimetric method
Measurement: IC50 = 233.73 nM (pChEMBL 6.630000114440918)
Descriptors: MW 258.3, ALogP 3.53, HBA 4, HBD 0, PSA 39.44, QED 0.66
Compound (SMILES): COC(=O)C(C)(C)COc1ccc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)c(NC(=O)c2nc3c(s2)CN(C)CC3)c1
InChIKey: JXOARYLSDBKQPT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S2222 chromogenic substrate by spectrophotometric analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 596.11, ALogP 5.35, HBA 8, HBD 3, PSA 125.65, QED 0.23
Compound (SMILES): CN1CCc2nc(C(=O)Nc3cc(OCC(C)(C)C(=O)O)ccc3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: KUQBXGLLGAHXPB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S2222 chromogenic substrate by spectrophotometric analysis
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 582.08, ALogP 5.26, HBA 7, HBD 4, PSA 136.65, QED 0.22
Compound (SMILES): COC(=O)C1(COc2ccc(NC(=O)c3cc4cc(Cl)ccc4[nH]3)c(NC(=O)c3nc4c(s3)CN(C)CC4)c2)CC1
InChIKey: ATWQMCBNIYPQNG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S2222 chromogenic substrate by spectrophotometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 594.09, ALogP 5.1, HBA 8, HBD 3, PSA 125.65, QED 0.24
Compound (SMILES): CN1CCc2nc(C(=O)Nc3cc(OCC4(C(=O)O)CC4)ccc3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: WQSMEQHTYKBKSS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S2222 chromogenic substrate by spectrophotometric analysis
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 580.07, ALogP 5.01, HBA 7, HBD 4, PSA 136.65, QED 0.23
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C/C=C2/N(CCC(=O)N[C@H]3CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC3=O)c3ccc4ccccc4c3C2(C)C)=[N+](CCC(=O)O)c2ccc3ccccc3c21
InChIKey: IKOXJFTVLXNVJZ-IWWWZYECSA-O
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alpha5beta3 expressed in human A549 cells by binding assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 1157.41
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C/C=C2/N(CCC(=O)NCCCC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC3=O)c3ccc4ccccc4c3C2(C)C)=[N+](CCC(=O)O)c2ccc3ccccc3c21
InChIKey: HVDDJMWVUNHMDN-LJXIWWHMSA-O
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alpha5beta3 expressed in human A549 cells by binding assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 1211.45
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C/C=C2/N(CCC(=O)N[C@H]3CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC3=O)c3ccc4ccccc4c3C2(C)C)=[N+](CCC(=O)O)c2ccc3ccccc3c21
InChIKey: GNTSHRQIGPPODG-GANWNZNHSA-O
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alpha5beta3 expressed in human A549 cells by binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1197.47
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CCN2/C(=C/C=C/C=C/C=C/C3=[N+](CCC(=O)O)c4ccc5ccccc5c4C3(C)C)C(C)(C)c3c2ccc2ccccc32)CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: JMHWWTGNPIQPJF-NKKYLYSISA-O
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alpha5beta3 expressed in human A549 cells by binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1199.49
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C/C=C2/N(CCC(=O)N[C@H]3CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCNC(=N)N)NC3=O)c3ccc4ccccc4c3C2(C)C)=[N+](CCC(=O)O)c2ccc3ccccc3c21
InChIKey: FVYWZMUBQQPKDB-SAVBYNOOSA-O
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alpha5beta3 expressed in human A549 cells by binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1263.53
Compound (SMILES): Nc1nc(Nc2cccnc2)sc1C(=O)c1ccccc1F
InChIKey: XHJMMMPXTUEBMQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 in presence of 60 uM ATP
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 314.35, ALogP 3.23, HBA 6, HBD 2, PSA 80.9, QED 0.72
Compound (SMILES): Cc1cc[n+](CC#Cc2ccc(-c3ccc(C#CC[n+]4ccc(C)c(C)c4)cc3)cc2)cc1C.[Br-].[Br-]
InChIKey: XFYZZPXLJMXQHM-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at alpha7 nAChR expressed in Xenopus oocyte assessed as inhibition of ACh-gated current by voltage clamp electrophysiology assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 442.61, ALogP 5.27, HBA 0, HBD 0, PSA 7.76, QED 0.3
Compound (SMILES): CC1COc2ccccc2N1C(=O)N1CCC(c2c[nH]cn2)CC1
InChIKey: IKCNXAIMXSHWAH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of radiolabeled-cortisone to cortisol by scintillation proximity assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 326.4, ALogP 3, HBA 3, HBD 1, PSA 61.46, QED 0.88
Compound (SMILES): O=C(N1CCC(c2c[nH]cn2)CC1)N1CCCc2ccccc21
InChIKey: UTSIHHDNMUZNMG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of radiolabeled-cortisone to cortisol by scintillation proximity assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 310.4, ALogP 3.16, HBA 2, HBD 1, PSA 52.23, QED 0.88
Compound (SMILES): O=C(N1CCC(c2ncc[nH]2)CC1)N1CCCc2ccccc21
InChIKey: ADFJAYMRVWTIEG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of radiolabeled-cortisone to cortisol by scintillation proximity assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 310.4, ALogP 3.16, HBA 2, HBD 1, PSA 52.23, QED 0.88
Compound (SMILES): O=C(N1CCC(C2=NCCN2)CC1)N1CCCc2ccccc21
InChIKey: UQGJUYOMKKIYGA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of radiolabeled-cortisone to cortisol by scintillation proximity assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 312.42, ALogP 2.27, HBA 3, HBD 1, PSA 47.94, QED 0.86
Compound (SMILES): O=C(N1CCC(c2cc[nH]n2)CC1)N1CCCc2ccccc21
InChIKey: RKYLSXVZXXFFEN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of radiolabeled-cortisone to cortisol by scintillation proximity assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 310.4, ALogP 3.16, HBA 2, HBD 1, PSA 52.23, QED 0.88
Compound (SMILES): O=C(N1CCC(c2cn[nH]c2)CC1)N1CCCc2ccccc21
InChIKey: XRXOWLSSJZUJBB-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of radiolabeled-cortisone to cortisol by scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 310.4, ALogP 3.16, HBA 2, HBD 1, PSA 52.23, QED 0.88
Compound (SMILES): Cn1cc(C2CCN(C(=O)N3CCCc4ccccc43)CC2)cn1
InChIKey: OULYTLMMUGPJHL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of radiolabeled-cortisone to cortisol by scintillation proximity assay
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 324.43, ALogP 3.17, HBA 3, HBD 0, PSA 41.37, QED 0.81
Compound (SMILES): Cc1nnc(C2CCN(C(=O)N3CCCc4ccccc43)CC2)o1
InChIKey: KWKFZMCBEVZFJZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of radiolabeled-cortisone to cortisol by scintillation proximity assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 326.4, ALogP 3.13, HBA 4, HBD 0, PSA 62.47, QED 0.81
Compound (SMILES): Cc1nc(C2CCN(C(=O)N3CCCc4ccccc43)CC2)no1
InChIKey: FZDHZHREUOASNA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of radiolabeled-cortisone to cortisol by scintillation proximity assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 326.4, ALogP 3.13, HBA 4, HBD 0, PSA 62.47, QED 0.81
Compound (SMILES): O=C(N1CCC(c2ncon2)CC1)N1CCCc2ccccc21
InChIKey: BXAFVMOYFVXSFD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of radiolabeled-cortisone to cortisol by scintillation proximity assay
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 312.37, ALogP 2.82, HBA 4, HBD 0, PSA 62.47, QED 0.81
Compound (SMILES): Cc1noc(C2CCN(C(=O)N3CCCc4ccccc43)CC2)n1
InChIKey: KLDYZCBCDQPKNW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of radiolabeled-cortisone to cortisol by scintillation proximity assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 326.4, ALogP 3.13, HBA 4, HBD 0, PSA 62.47, QED 0.81
Compound (SMILES): Cc1ncc(C2CCN(C(=O)N3CCCc4ccccc43)CC2)o1
InChIKey: ALUSWCSSATVRHP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of radiolabeled-cortisone to cortisol by scintillation proximity assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 325.41, ALogP 3.74, HBA 3, HBD 0, PSA 49.58, QED 0.8
Compound (SMILES): Cc1nnc(C2CCN(C(=O)N3CCCc4ccccc43)CC2)n1C
InChIKey: MRTNXDHOVPHYMX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of radiolabeled-cortisone to cortisol by scintillation proximity assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 339.44, ALogP 2.88, HBA 4, HBD 0, PSA 54.26, QED 0.8
Compound (SMILES): O=C(N1CCC(c2cccnc2)CC1)N1CCCc2ccccc21
InChIKey: SHNGJOVRQSONDD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of radiolabeled-cortisone to cortisol by scintillation proximity assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 321.42, ALogP 3.83, HBA 2, HBD 0, PSA 36.44, QED 0.8
Compound (SMILES): O=C(N1CCCc2ccccc21)N1[C@@H]2CC[C@H]1C[C@@H](c1cc[nH]n1)C2
InChIKey: XBWSJCDFRIBITA-BJWYYQGGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of radiolabeled-cortisone to cortisol by scintillation proximity assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 336.44, ALogP 3.69, HBA 2, HBD 1, PSA 52.23, QED 0.86
Compound (SMILES): O=C(N1CCCc2ccccc21)N1[C@@H]2CC[C@H]1C[C@H](c1cc[nH]n1)C2
InChIKey: XBWSJCDFRIBITA-OSYLJGHBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of radiolabeled-cortisone to cortisol by scintillation proximity assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 336.44, ALogP 3.69, HBA 2, HBD 1, PSA 52.23, QED 0.86
Compound (SMILES): O=C(N1CCC(c2cn[nH]c2)C1)N1CCCc2ccccc21
InChIKey: CWTOLCPMXYKCCN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of radiolabeled-cortisone to cortisol by scintillation proximity assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 296.37, ALogP 2.77, HBA 2, HBD 1, PSA 52.23, QED 0.88
Compound (SMILES): CC1(C)CCN(C(=O)N2CCC(c3cn[nH]c3)C2)c2ccccc21
InChIKey: DWKSFPSDYRFESD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of radiolabeled-cortisone to cortisol by scintillation proximity assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 324.43, ALogP 3.51, HBA 2, HBD 1, PSA 52.23, QED 0.87
Compound (SMILES): O=C(N1CCC(c2cn[nH]c2)C1)N1CCC2(CC2)c2ccccc21
InChIKey: OXYXHQWLTFPDDR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of radiolabeled-cortisone to cortisol by scintillation proximity assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 322.41, ALogP 3.26, HBA 2, HBD 1, PSA 52.23, QED 0.88
Compound (SMILES): O=C(N1CCC(c2cn[nH]c2)C1)N1CCOc2ccccc21
InChIKey: PFUIYTXLVAZENF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of radiolabeled-cortisone to cortisol by scintillation proximity assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 298.35, ALogP 2.22, HBA 3, HBD 1, PSA 61.46, QED 0.88
Compound (SMILES): O=C(N1CCC(c2cn[nH]c2)C1)N1CCNc2ccccc21
InChIKey: MOXFLCBCDLHKPP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of radiolabeled-cortisone to cortisol by scintillation proximity assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 297.36, ALogP 2.25, HBA 3, HBD 2, PSA 64.26, QED 0.85
Compound (SMILES): CN1CCN(C(=O)N2CCC(c3cn[nH]c3)C2)c2ccccc21
InChIKey: BZXHBXVWXIMYMX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of radiolabeled-cortisone to cortisol by scintillation proximity assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 311.39, ALogP 2.28, HBA 3, HBD 1, PSA 55.47, QED 0.88
Compound (SMILES): N#Cc1ccc(N2CCN(C(=O)N3CCC(c4cn[nH]c4)C3)c3ccccc32)cc1
InChIKey: DVTZYCXRHRPMGI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of radiolabeled-cortisone to cortisol by scintillation proximity assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 398.47, ALogP 3.85, HBA 4, HBD 1, PSA 79.26, QED 0.71
Compound (SMILES): NC(=O)c1ccc(N2CCN(C(=O)N3CCC(c4cn[nH]c4)C3)c3ccccc32)cc1
InChIKey: HTWQGGODVWFKEX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of radiolabeled-cortisone to cortisol by scintillation proximity assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 416.49, ALogP 3.08, HBA 4, HBD 2, PSA 98.56, QED 0.69
Compound (SMILES): O=C(NC1CC1)c1ccc(N2CCN(C(=O)N3CCC(c4cn[nH]c4)C3)c3ccccc32)cc1
InChIKey: OSDMMAOYAANGHP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of radiolabeled-cortisone to cortisol by scintillation proximity assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 456.55, ALogP 3.87, HBA 4, HBD 2, PSA 84.57, QED 0.62
Compound (SMILES): O=C(NC1CC1)c1ccc(CN2CCN(C(=O)N3CCC(c4cn[nH]c4)C3)c3ccccc32)cc1
InChIKey: FPUZSZADMZXCSW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of radiolabeled-cortisone to cortisol by scintillation proximity assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 470.58, ALogP 3.74, HBA 4, HBD 2, PSA 84.57, QED 0.6
Compound (SMILES): COc1ccc(-c2cnc(N3CCN(C(=O)N4CCC(c5cn[nH]c5)C4)c4ccccc43)nc2)cc1
InChIKey: RHSTYEXBNNRSAD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of radiolabeled-cortisone to cortisol by scintillation proximity assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 481.56, ALogP 4.44, HBA 6, HBD 1, PSA 90.48, QED 0.46
Compound (SMILES): C[C@@H]1CN(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C[C@H](C)N1
InChIKey: IVOZSKOYXPHCOQ-QSEAXJEQSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-alpha-MSH from human MC1 receptor expressed in CHO cells
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 571.78, ALogP 4.23, HBA 4, HBD 3, PSA 93.78, QED 0.48
Compound (SMILES): CC[C@@H]1CN(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C[C@H](CC)N1
InChIKey: ZQDYFCAQLYEQJM-SSBOKUKZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-alpha-MSH from human MC1 receptor expressed in CHO cells
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 599.84, ALogP 5.01, HBA 4, HBD 3, PSA 93.78, QED 0.39
Compound (SMILES): C[C@@H]1CN(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C[C@H](C)N1C
InChIKey: JMZSDACYKDRROH-FMGHJNRGSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-alpha-MSH from human MC1 receptor expressed in CHO cells
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 585.81, ALogP 4.57, HBA 4, HBD 2, PSA 84.99, QED 0.51
Compound (SMILES): C[C@@H]1CN(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C[C@@H](C)N1
InChIKey: IVOZSKOYXPHCOQ-AZSVPQILSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 571.78, ALogP 4.23, HBA 4, HBD 3, PSA 93.78, QED 0.48
Compound (SMILES): C[C@H]1CN(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C[C@H](C)N1
InChIKey: IVOZSKOYXPHCOQ-VMODYCNZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-alpha-MSH from human MC1 receptor expressed in CHO cells
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 571.78, ALogP 4.23, HBA 4, HBD 3, PSA 93.78, QED 0.48
Compound (SMILES): COc1cc2ncnc(Nc3ccc(NC(C)=O)cc3)c2cc1OC
InChIKey: VYDHNVNGKIOQFA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.37, ALogP 3.35, HBA 6, HBD 2, PSA 85.37, QED 0.74
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(C)=O)cc3)c2cc1OC
InChIKey: CRPOHPYOZHNWCV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.35, ALogP 3.4, HBA 6, HBD 1, PSA 82.57, QED 0.77
Compound (SMILES): COC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1
InChIKey: HNEAOQOOUVUUJR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 354.37, ALogP 3.57, HBA 7, HBD 2, PSA 94.6, QED 0.72