lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1CN(CCN(Cc1cncn1C)c1ccc(C#N)cc1)S(=O)(=O)c1cn(C)cn1
InChIKey: YHWHZGNJXZQUQM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI74
Assay: Inhibition of Plasmodium falciparum PFT
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 503.63, ALogP 3.23, HBA 8, HBD 0, PSA 100.05, QED 0.33
Compound (SMILES): Cc1cccc(CN(CCN(Cc2cncn2C)c2ccc(C#N)cc2)S(=O)(=O)c2cn(C)cn2)c1
InChIKey: UXBVMEPFELTEOC-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 503.63, ALogP 3.23, HBA 8, HBD 0, PSA 100.05, QED 0.33
Compound (SMILES): N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)C3C2CCNCC2)c1
InChIKey: HXOUWMDPXDNCQD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 519.48, ALogP 6.07, HBA 4, HBD 2, PSA 68.16, QED 0.43
Compound (SMILES): CN1CCC(C2c3ccc(-c4cccc(C#N)c4)cc3CCN2CC(=O)Nc2cc(Cl)cc(Cl)c2)CC1
InChIKey: GMWCXTSFJIOEQL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 533.5, ALogP 6.41, HBA 4, HBD 1, PSA 59.37, QED 0.41
Compound (SMILES): COc1cc(Nc2ncnc3ccc(-c4ccc(CNCCS(C)(=O)=O)o4)cc23)ccc1OCc1cccc(F)c1
InChIKey: CJGPKVRBUPRPTR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 576.65, ALogP 5.49, HBA 9, HBD 2, PSA 115.58, QED 0.19
Compound (SMILES): COc1cc2c(cc1OC)Sc1nc(C)nc(Nc3ccc(C)c(Br)c3)c1NC2
InChIKey: OYMNJBZYHVIAFZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR measured as pGAT-biotin peptide phosphorylation in presence of 2.0 uM ATP by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 473.4, ALogP 5.69, HBA 7, HBD 2, PSA 68.3, QED 0.47
Compound (SMILES): Cc1ccc(OCC#Cc2cccc(C)n2)cn1
InChIKey: MHGBARKTAMRHHC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5 assessed as effect on glutamate-induced calcium ion mobilization by FLIPR
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 238.29, ALogP 2.52, HBA 3, HBD 0, PSA 35.01, QED 0.75
Compound (SMILES): COc1cc(-n2cnc3cc(-c4ccccc4)sc3c2=O)ccc1OCCN1CCCC1
InChIKey: IVRCHBYBKXRNIC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCHR1 expressed in CHO cells by luciferase reporter gene assay
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 447.56, ALogP 4.6, HBA 7, HBD 0, PSA 56.59, QED 0.41
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H](C)Cc2ccc(Cl)cc2Cl)CC1
InChIKey: LHBCSPYLZWEXEG-SBUREZEXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R stably expressed in HEK293 cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 530.46, ALogP 6.59, HBA 3, HBD 1, PSA 49.57, QED 0.44
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1ccccc1OCc1ccc(Cl)cc1Cl
InChIKey: FMMTUUVZYIMDSX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at EP1 receptor expressed in CHO-K1 cells assessed as inhibition of PGE2-stimulated calcium ion mobilization by FLIPR assay
Measurement: Ki = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 391.25, ALogP 4.82, HBA 4, HBD 1, PSA 64.35, QED 0.65
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(F)ccc1OCc1ccc(Cl)cc1Cl
InChIKey: QRFDDPNDFABLRQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at EP1 receptor expressed in CHO-K1 cells assessed as inhibition of PGE2-stimulated calcium ion mobilization by FLIPR assay
Measurement: Ki = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 409.24, ALogP 4.96, HBA 4, HBD 1, PSA 64.35, QED 0.63
Compound (SMILES): COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)ccc3c2=O)ccc1OCCN1CCCC1
InChIKey: QVFFMGLKNMKANX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCHR1 expressed in CHO cells by luciferase reporter gene assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 475.98, ALogP 5.19, HBA 6, HBD 0, PSA 56.59, QED 0.37
Compound (SMILES): COc1cc(-n2cnc3nc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCCN1CCCC1
InChIKey: VVBMGZYZYBRLCY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCHR1 expressed in CHO cells by luciferase reporter gene assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 482.99, ALogP 4.65, HBA 8, HBD 0, PSA 69.48, QED 0.38
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N2CCCC2)c(Cl)cc1SSc1cc(Cl)c(C(=O)N2CCCC2)cc1S(N)(=O)=O
InChIKey: ODZBENYWAVMYME-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration assay
Measurement: Ki = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 639.63, ALogP 3.56, HBA 8, HBD 2, PSA 160.94, QED 0.44
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N2CCCC2)c(Cl)cc1S
InChIKey: ZUEWEISLZAHQML-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration assay
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 320.82, ALogP 1.51, HBA 4, HBD 2, PSA 80.47, QED 0.81
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(Cl)cc1SSc1cc(Cl)c(C(=O)NCc2ccccc2)cc1S(N)(=O)=O
InChIKey: OOFZWRMOKSACHV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration assay
Measurement: Ki = 82100 nM (pChEMBL 4.090000152587891)
Descriptors: MW 711.7, ALogP 4.95, HBA 8, HBD 4, PSA 178.52, QED 0.16
Compound (SMILES): CS(=O)(=O)CCN(Cc1ccccc1)Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: NVTIQCRSEMKCEN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 671.19, ALogP 8.05, HBA 8, HBD 1, PSA 97.56, QED 0.13
Compound (SMILES): [O-][S+]1CCN(Cc2ccc(-c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(C(F)(F)F)c5)c4c3)o2)CC1
InChIKey: JZWRJCKVZCYRLF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 610.63, ALogP 6.93, HBA 7, HBD 1, PSA 86.48, QED 0.15
Compound (SMILES): Cc1ccccc1CN(CCN(Cc1cncn1C)c1ccc(-c2ccccc2)cc1)S(=O)(=O)c1cn(C)cn1
InChIKey: CAZKPPOQQJGGBL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI74
Assay: Inhibition of Plasmodium falciparum PFT
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 554.72, ALogP 5.03, HBA 7, HBD 0, PSA 76.26, QED 0.23
Compound (SMILES): CC(C)N1CCC2(CC1)Oc1ccccc1C1CC(c3ccc(Br)cc3)=NN12
InChIKey: FBULPKPHMSLOMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Activity at 5HT2B receptor expressed in CHO cell assessed as inhibition of alpha-methyl-5HT-stimulated calcium release
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.39, ALogP 5.19, HBA 4, HBD 0, PSA 28.07, QED 0.64
Compound (SMILES): CCCN1CCC2(CC1)Oc1ccc(Br)cc1C1CC(c3ccc(C)cc3)=NN12
InChIKey: OUZXEMJJARTDEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Activity at 5HT2B receptor expressed in CHO cell assessed as inhibition of alpha-methyl-5HT-stimulated calcium release
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 454.41, ALogP 5.5, HBA 4, HBD 0, PSA 28.07, QED 0.61
Compound (SMILES): Cc1nc(C)c(-c2csc(Nc3ccc(Br)cc3)n2)s1
InChIKey: IZBTWVSMTCJNEK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human recombinant TRPV4 expressed in CHO-K1 cells assessed as blockade of 1000 nM 4alphaPDD-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 366.31, ALogP 5.39, HBA 5, HBD 1, PSA 37.81, QED 0.68
Compound (SMILES): O=C(CN1CCc2cc(-c3ccccc3)ccc2C1C1CCN(C2CCCC2)CC1)Nc1cc(Cl)cc(Cl)c1
InChIKey: COYFWRQZIIDGFN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 562.58, ALogP 7.85, HBA 3, HBD 1, PSA 35.58, QED 0.33
Compound (SMILES): CCSc1sc(C(=O)O)c(-c2ccc(C(C)(C)C)cc2)c1C#N
InChIKey: LSWMOVQGPCMETM-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity against human GLUR4 flip expressed in HEK293 cells assessed as glutamate-stimulated calcium influx by FLIPR assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 345.49, ALogP 5.39, HBA 4, HBD 1, PSA 61.09, QED 0.75
Compound (SMILES): CCCSc1sc(C(=O)O)c(-c2ccc(C(C)(C)C)cc2)c1C#N
InChIKey: HQHWQUUGOSGZGE-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity against human GLUR4 flip expressed in HEK293 cells assessed as glutamate-stimulated calcium influx by FLIPR assay
Measurement: EC50 = 2892 nM (pChEMBL 5.539999961853027)
Descriptors: MW 359.52, ALogP 5.78, HBA 4, HBD 1, PSA 61.09, QED 0.69
Compound (SMILES): CC(C)Sc1sc(C(=O)O)c(-c2ccc(C(C)(C)C)cc2)c1C#N
InChIKey: NLGSWJFLPVIVOK-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity against human GLUR4 flip expressed in HEK293 cells assessed as glutamate-stimulated calcium influx by FLIPR assay
Measurement: EC50 = 1873 nM (pChEMBL 5.730000019073486)
Descriptors: MW 359.52, ALogP 5.78, HBA 4, HBD 1, PSA 61.09, QED 0.7
Compound (SMILES): COc1cc(NC(=O)c2ccc(C3CCCCC3)cc2)ccc1OCCN(C(C)C)C(C)C
InChIKey: ZCPDOTCFPIBGNP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of radiolabeled iodo-MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 452.64, ALogP 6.49, HBA 4, HBD 1, PSA 50.8, QED 0.45
Compound (SMILES): COc1cc(NC(=O)c2ccc(-c3ccccc3)c(C)c2)ccc1OCCN(C(C)C)C(C)C
InChIKey: MESIRBZQILWKKS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of radiolabeled iodo-MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 460.62, ALogP 6.42, HBA 4, HBD 1, PSA 50.8, QED 0.38
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](NCCCC5CCCCC5)C4)C3)cc2)c(C)c1
InChIKey: NGDGQTMKTNRUAM-IHLOFXLRSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by competitive binding assay
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 560.78, ALogP 5.96, HBA 4, HBD 1, PSA 65.12, QED 0.38
Compound (SMILES): CN(C)Cc1cnc2c(CNC(=O)c3ccc(-c4ccc(F)cc4)nc3)cccc2c1
InChIKey: VKMCZNFXCGAVGY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by radioligand binding assay
Measurement: Ki = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 414.48, ALogP 4.43, HBA 4, HBD 1, PSA 58.12, QED 0.51
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2ccc(NC(=O)c3ccccc3)cc2)c1Br
InChIKey: PQTDUGMZQMDJRW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 476.3, ALogP 4.59, HBA 5, HBD 3, PSA 112.93, QED 0.46
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2ccc(C(=O)Nc3ccccc3)cc2)c1Br
InChIKey: ZEMIXMQOAQEUEU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 476.3, ALogP 4.59, HBA 5, HBD 3, PSA 112.93, QED 0.46
Compound (SMILES): N#CC1(C(=O)Nc2ccc3[nH]c(-c4ccc(NC(=O)c5ccccc5Cl)cc4)nc3c2)CC1
InChIKey: HMLGLKCTOQYTPQ-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: Agonist activity at NR2E3 by luciferase NCOR release assay in CHO cells
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 455.91, ALogP 5.38, HBA 4, HBD 3, PSA 110.67, QED 0.37
Compound (SMILES): COc1cc(N(C)C(=O)c2ccc(-c3ccccc3)cc2)ccc1OCCN1CCCC1
InChIKey: ORISXKLAUSKCQY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of radiolabeled iodo-MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 430.55, ALogP 5.11, HBA 4, HBD 0, PSA 42.01, QED 0.5
Compound (SMILES): COc1cc(N(C)C(=O)c2ccc(C3CCCCC3)cc2)ccc1OCCN(C(C)C)C(C)C
InChIKey: UZZBNZPIPZJUOH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of radiolabeled iodo-MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 466.67, ALogP 6.52, HBA 4, HBD 0, PSA 42.01, QED 0.4
Compound (SMILES): COc1ccc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)cc1
InChIKey: AWMUXLWCBSRWHP-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC21 RNA polymerase
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 316.4, ALogP 3.46, HBA 4, HBD 0, PSA 52.6, QED 0.62
Compound (SMILES): NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: WBHIZNRNVFOZMJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 351.49, ALogP 3.08, HBA 3, HBD 1, PSA 49.57, QED 0.83
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: GWKFNZOFADNDJH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 481.6, ALogP 4.41, HBA 4, HBD 0, PSA 60.93, QED 0.45
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)O[C@@H]1CCOC1
InChIKey: ZWWCAZDZUZLYET-DQLDELGASA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 501.55, ALogP 4.36, HBA 6, HBD 3, PSA 97.92, QED 0.44
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCOCC1
InChIKey: JBUDNBVFEGSCNW-JTSKRJEESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 499.57, ALogP 4.38, HBA 5, HBD 3, PSA 88.69, QED 0.44
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC(C)(C)C)NC(=O)N1CCOCC1
InChIKey: MCMLWTOYLYDICJ-YJBOKZPZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 474.52, ALogP 3.35, HBA 5, HBD 3, PSA 91.93, QED 0.54
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1ncc(-c2ncccc2C(F)(F)F)cn1
InChIKey: FCWQEAGWGADNJZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-activated human VR1 by FLIPR assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 412.29, ALogP 4.83, HBA 4, HBD 1, PSA 67.77, QED 0.63
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(F)(F)F)cc2)ccc1-c1ncccc1C
InChIKey: MCAMXEHOSSNVKP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-activated human VR1 by FLIPR assay
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 370.37, ALogP 5.64, HBA 2, HBD 1, PSA 41.99, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(-c2c(C(=O)O)sc(Sc3ccccc3)c2C#N)cc1
InChIKey: JLFJLXRTPQFYQU-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity against human GLUR4 flip expressed in HEK293 cells assessed as glutamate-stimulated calcium influx by FLIPR assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 393.53, ALogP 6.43, HBA 4, HBD 1, PSA 61.09, QED 0.55
Compound (SMILES): C[S+]([O-])c1sc(C(=O)O)c(-c2ccc(C(C)(C)C)cc2)c1C#N
InChIKey: CTOMJEIBBNGGHQ-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity against human GLUR4 flip expressed in HEK293 cells assessed as glutamate-stimulated calcium influx by FLIPR assay
Measurement: EC50 = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 347.46, ALogP 4.02, HBA 4, HBD 1, PSA 84.15, QED 0.85
Compound (SMILES): CC(C)N(CCOc1ccc(N(C)C(=O)c2ccc3c(c2)Cc2ccccc2-3)cc1)C(C)C
InChIKey: CUMWUOMLVIRHMI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of radiolabeled iodo-MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 442.6, ALogP 6.03, HBA 3, HBD 0, PSA 32.78, QED 0.33
Compound (SMILES): COc1cc2c(cc1OC)Sc1nc(C)nc(Nc3ccc4c(c3)CN=N4)c1NC2
InChIKey: QCJMLYYGRWKDIP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR measured as pGAT-biotin peptide phosphorylation in presence of 2.0 uM ATP by HTRF assay
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 420.5, ALogP 5.22, HBA 9, HBD 2, PSA 93.02, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC)Sc1ncnc(Oc3cccc(Br)c3)c1NC2
InChIKey: BCBVVXWMUZOZHY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR measured as pGAT-biotin peptide phosphorylation in presence of 2.0 uM ATP by HTRF assay
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 446.33, ALogP 5.13, HBA 7, HBD 1, PSA 65.5, QED 0.56
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](NCCCC5CCCCC5)C4)C3)cc2)cc1
InChIKey: BKJYQQRANKWXBS-ZWXJPIIXSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by competitive binding assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 544.78, ALogP 6.21, HBA 3, HBD 1, PSA 55.89, QED 0.38
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2ccc(O)cc2)c1Br
InChIKey: QZWUMLLRAVGBHC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 373.18, ALogP 3.04, HBA 5, HBD 3, PSA 104.06, QED 0.74
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)cc1
InChIKey: CCHCWRCPQOYXJG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 450.29, ALogP 2.71, HBA 6, HBD 3, PSA 130, QED 0.59
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc2)c1Br
InChIKey: UUTGESRRJSEYNX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 580.36, ALogP 5.16, HBA 6, HBD 3, PSA 130, QED 0.34
Compound (SMILES): O=C(Nc1ccc(-c2nc3cc(NC(=O)C4(c5ccccc5)CC4)ccc3[nH]2)cc1)c1ccccc1Cl
InChIKey: LOHXCMOSJQRMDT-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: Agonist activity at NR2E3 by beta lactamase transactivation assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 506.99, ALogP 6.81, HBA 3, HBD 3, PSA 86.88, QED 0.24
Compound (SMILES): COc1cc(N(C)C(=O)c2ccc(Cc3ccccc3)cc2)ccc1OCCN(C(C)C)C(C)C
InChIKey: DBNBDGORBGOFLP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of radiolabeled iodo-MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 474.65, ALogP 6.06, HBA 4, HBD 0, PSA 42.01, QED 0.34
Compound (SMILES): COc1cc(N(C)C(=O)c2cccc(Oc3ccccc3)c2)ccc1OCCN(C(C)C)C(C)C
InChIKey: UUVTWMGFPOAJMW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of radiolabeled iodo-MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 476.62, ALogP 6.26, HBA 5, HBD 0, PSA 51.24, QED 0.33
Compound (SMILES): COc1cc2ncnc(Nc3cc(Cl)ccc3F)c2cc1OCCCN1CCOCC1
InChIKey: DUCBKFANLUPMGX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 446.91, ALogP 4.28, HBA 7, HBD 1, PSA 68.74, QED 0.52
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OCC1CCN(C)CC1
InChIKey: HIOMOLUQMPMYMG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 430.91, ALogP 4.9, HBA 6, HBD 1, PSA 59.51, QED 0.6
Compound (SMILES): CC(=O)NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: BDDHGMFOOKYNHZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 393.53, ALogP 3.25, HBA 3, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): CCC(=O)NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: WYIBCWLEEYFLPE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor
Measurement: IC50 = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 407.56, ALogP 3.64, HBA 3, HBD 1, PSA 52.65, QED 0.69
Compound (SMILES): Cc1cccc2c1nc(O)n2C1CCN(C(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(F)(F)F)C2=O)CC1
InChIKey: QEVYTFVHDGZTJK-MHZLTWQESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CGRP receptor
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 590.61, ALogP 5.17, HBA 6, HBD 2, PSA 103.06, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(-c3ncccc3-c3ncc[nH]3)cc2)cc1
InChIKey: XAWHURBFIHGSPH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-activated human VR1 by FLIPR assay
Measurement: IC50 = 3669 nM (pChEMBL 5.429999828338623)
Descriptors: MW 396.49, ALogP 5.69, HBA 3, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): Cc1nnc(-c2cccnc2-c2ccc(C(=O)Nc3ccc(C(C)(C)C)cc3)cc2)o1
InChIKey: NROSMDXNTIGNJU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-activated human VR1 by FLIPR assay
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 412.49, ALogP 5.66, HBA 5, HBD 1, PSA 80.91, QED 0.47
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCC1)NC(=O)N1CCOCC1
InChIKey: FACZKPNWAPPTMQ-JXFKEZNVSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 486.54, ALogP 3.49, HBA 5, HBD 3, PSA 91.93, QED 0.5
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CSCc1ccccc1)NC(=O)N1CCOCC1
InChIKey: RFIOGZCCMRDOHV-AVRDEDQJSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 540.61, ALogP 3.85, HBA 6, HBD 3, PSA 91.93, QED 0.4
Compound (SMILES): Cc1cc(-c2ncccc2C)ccc1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: OTZGGIPJOIZPDC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-activated human VR1 by FLIPR assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 370.37, ALogP 5.64, HBA 2, HBD 1, PSA 41.99, QED 0.65
Compound (SMILES): Cc1cccnc1-c1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cn1
InChIKey: BSJRECXNWDHHRL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-activated human VR1 by FLIPR assay
Measurement: IC50 = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 357.33, ALogP 4.72, HBA 3, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): CN1[C@H](C[C@@H](O)c2ccccc2)CCC[C@@H]1/C=C/c1ccccc1
InChIKey: IKYXUFYHDWVXST-LRGONLHBSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat synaptic vesicle membrane
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 321.46, ALogP 4.68, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): COc1ccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)cc1
InChIKey: VEHHKKTYLZXDPY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 387.21, ALogP 3.35, HBA 5, HBD 2, PSA 93.06, QED 0.79
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2cccc(O)c2)c1Br
InChIKey: ISKXZFZNQIPKOR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 373.18, ALogP 3.04, HBA 5, HBD 3, PSA 104.06, QED 0.74
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2ccc3cc[nH]c3c2)c1Br
InChIKey: GLRIHXMJRAAYHS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 396.22, ALogP 3.82, HBA 4, HBD 3, PSA 99.62, QED 0.61
Compound (SMILES): O=C(Nc1ccc(-c2nc3cc(NC(=O)C4CCCC4)ccc3[nH]2)cc1)c1ccccc1Cl
InChIKey: SVNZONKBEHMWAA-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: Agonist activity at NR2E3 by luciferase NCOR release assay in CHO cells
Measurement: EC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 458.95, ALogP 6.26, HBA 3, HBD 3, PSA 86.88, QED 0.33
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc2[nH]c(-c3ccc(NC(=O)c4ccccc4Cl)cc3)nc2c1
InChIKey: WPWODYUMTXQMLE-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: Agonist activity at NR2E3 by luciferase NCOR release assay in CHO cells
Measurement: EC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 446.94, ALogP 6.12, HBA 3, HBD 3, PSA 86.88, QED 0.35
Compound (SMILES): CCN(CC)CCOc1ccc(N(CC)C(=O)c2ccc(-c3ccccc3)cc2)cc1OC
InChIKey: RFSBLJQVMPYUFZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of radiolabeled iodo-MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 446.59, ALogP 5.75, HBA 4, HBD 0, PSA 42.01, QED 0.38
Compound (SMILES): COc1cc2c(cc1OC)Oc1ncnc(Nc3cccc(C)c3)c1NC2
InChIKey: KTEORODSZODNSV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR measured as pGAT-biotin peptide phosphorylation in presence of 2.0 uM ATP by HTRF assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 364.4, ALogP 4.26, HBA 7, HBD 2, PSA 77.53, QED 0.72
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCN(C)CC1
InChIKey: PUGRPTFZBHHZPM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 416.88, ALogP 4.65, HBA 6, HBD 1, PSA 59.51, QED 0.65
Compound (SMILES): CC(C)Oc1ccc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)cc1F
InChIKey: LFEVORHDBSIHAI-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC21 RNA polymerase
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 362.44, ALogP 4.38, HBA 4, HBD 0, PSA 52.6, QED 0.56
Compound (SMILES): COc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3ccccc3)=C(O)O2)cc1Cl
InChIKey: GJUGMDWQEUZCFN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC21 RNA polymerase
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 459.01, ALogP 6.72, HBA 5, HBD 1, PSA 55.76, QED 0.5
Compound (SMILES): COc1cc2c(cc1OC)Oc1ncnc(Oc3cccc(Br)c3)c1N(C)C2
InChIKey: AABTVDZTFBSBKN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR measured as pGAT-biotin peptide phosphorylation in presence of 2.0 uM ATP by HTRF assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 444.29, ALogP 4.79, HBA 7, HBD 0, PSA 65.94, QED 0.57
Compound (SMILES): COc1cc2c(cc1OC)Oc1ncnc(Oc3cccc(Cl)c3F)c1NC2
InChIKey: IXNFMKXZJYIECU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR measured as pGAT-biotin peptide phosphorylation in presence of 2.0 uM ATP by HTRF assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 403.8, ALogP 4.8, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2c(O)nc3c(F)cccc32)CC1
InChIKey: NTTGYCYQYBFXIU-SANMLTNESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CGRP receptor
Measurement: Ki = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 594.57, ALogP 5, HBA 6, HBD 2, PSA 103.06, QED 0.32
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2c(O)nc3c(Cl)cccc32)CC1
InChIKey: CNTHOEWPBZJQQV-SANMLTNESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CGRP receptor
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 611.02, ALogP 5.51, HBA 6, HBD 2, PSA 103.06, QED 0.32
Compound (SMILES): O=c1c2cccc3c2sn1CCNCCOc1cccc2nc(O)c-3nc12
InChIKey: DZSJECNZKMWWQI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 380.43, ALogP 2.36, HBA 8, HBD 2, PSA 89.27, QED 0.49
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CS(=O)(=O)Cc1ccccc1)NC(=O)N1CCOCC1
InChIKey: LIOLGHUQUQDMDF-AVRDEDQJSA-N
Target: Cathepsin F (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBX1
Assay: Inhibition of cathepsin F
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 572.61, ALogP 2.53, HBA 7, HBD 3, PSA 126.07, QED 0.38
Compound (SMILES): C[C@@H](CN1CCc2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
InChIKey: WMOMSFMNBOGEPA-AVRDEDQJSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 460.59, ALogP 3.07, HBA 4, HBD 2, PSA 73.91, QED 0.66
Compound (SMILES): Cc1cccnc1-c1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)nc1
InChIKey: CHYIZTPVESQVRD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-activated human VR1 by FLIPR assay
Measurement: IC50 = 1779 nM (pChEMBL 5.75)
Descriptors: MW 357.33, ALogP 4.72, HBA 3, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2c(O)nc3c2ccc[n+]3[O-])CC1
InChIKey: XIFUXHYVSKZUGB-DEOSSOPVSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CGRP receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 593.57, ALogP 3.49, HBA 7, HBD 2, PSA 130, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: XLFHOYFYEWSAKV-OKFGKCNJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 2.76 nM (pChEMBL 8.5600004196167)
Descriptors: MW 1604.93
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)CNC(=O)CNC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: FJZYPQNKFGDFEG-NWGZXSTASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 0.0477 nM (pChEMBL 10.319999694824219)
Descriptors: MW 1848.15
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1n1cc(-c2ccccc2)nn1
InChIKey: SDEQKRZVSOWXBW-QBBQCFRVSA-N
Target: Hemagglutinin-neuraminidase (SINGLE PROTEIN), Human parainfluenza virus 1
UniProt: Q06992
Assay: Inhibition of Human parainfluenza virus type 3 hemagglutinin-neuraminidase using MUN as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 5910 nM (pChEMBL 5.230000019073486)
Descriptors: MW 418.41, ALogP -0.93, HBA 9, HBD 5, PSA 167.03, QED 0.38
Compound (SMILES): COc1cc(NC(=O)c2ccc(Br)cc2)ccc1OCCN(C(C)C)C(C)C
InChIKey: YUDHDBOCFJMMLE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of radiolabeled iodo-MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki < 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 449.39, ALogP 5.21, HBA 4, HBD 1, PSA 50.8, QED 0.57
Compound (SMILES): CN1[C@H](CCc2ccccc2)CCC[C@@H]1C[C@H](O)c1ccccc1
InChIKey: MUSFCRGEWKAWEE-BDTNDASRSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat synaptic vesicle membrane
Measurement: Ki = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 323.48, ALogP 4.6, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CN1[C@@H](CCc2ccccc2)CCC[C@H]1C[C@@H](O)c1ccccc1
InChIKey: MUSFCRGEWKAWEE-BHIFYINESA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat synaptic vesicle membrane
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 323.48, ALogP 4.6, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): Nc1ccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)cc1
InChIKey: XXEKJQYAFNAQAC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 372.2, ALogP 2.92, HBA 5, HBD 3, PSA 109.85, QED 0.7
Compound (SMILES): CN(C)c1ccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)cc1
InChIKey: VSRQARFUSCWMHO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 400.25, ALogP 3.41, HBA 5, HBD 2, PSA 87.07, QED 0.77
Compound (SMILES): O=C(Nc1ccc(-c2nc3cc(NC(=O)[C@@H]4C[C@H]4F)ccc3[nH]2)cc1)c1ccccc1Cl
InChIKey: HRROEMZOJHVNNJ-IEBWSBKVSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: Agonist activity at NR2E3 by luciferase NCOR release assay in CHO cells
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 448.89, ALogP 5.43, HBA 3, HBD 3, PSA 86.88, QED 0.38
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC1CCN(C)CC1
InChIKey: ZLQLCQDRTGSFPU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 430.91, ALogP 4.9, HBA 6, HBD 1, PSA 59.51, QED 0.6
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCN(C)CC1
InChIKey: AHPPMJNZFROCCT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 416.88, ALogP 4.65, HBA 6, HBD 1, PSA 59.51, QED 0.65
Compound (SMILES): C[C@H]1OC[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(C(F)(F)F)c4)cn3)[C@@H]21
InChIKey: INWXTBNAHKMNCL-HMYSHNHQSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Binding affinity to PAR1 in human platelet membrane
Measurement: IC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 441.54, ALogP 7.26, HBA 2, HBD 0, PSA 22.12, QED 0.5
Compound (SMILES): COc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3ccc(O)cc3)=C(O)O2)cc1Cl
InChIKey: PWOMDIAUSFGIRV-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC21 RNA polymerase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 475.01, ALogP 6.42, HBA 6, HBD 2, PSA 75.99, QED 0.48
Compound (SMILES): COc1cc2c(cc1OC)Oc1ncnc(Oc3ccc(F)c(Cl)c3)c1N(C)C2
InChIKey: XGBKFOGRMBLNRB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR measured as pGAT-biotin peptide phosphorylation in presence of 2.0 uM ATP by HTRF assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 417.82, ALogP 4.82, HBA 7, HBD 0, PSA 65.94, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)Oc1ncnc(Sc3cccc(Br)c3)c1NC2
InChIKey: HNHXWUPOJFGKIK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR measured as pGAT-biotin peptide phosphorylation in presence of 2.0 uM ATP by HTRF assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 446.33, ALogP 5.13, HBA 7, HBD 1, PSA 65.5, QED 0.56
Compound (SMILES): O=C(N[C@@H](CC1CCCCC1)C(=O)NCCNc1ccc(OC(F)(F)F)cc1)c1ccc(-c2cccc(F)c2)o1
InChIKey: QTNUFQXBWVAUMR-DEOSSOPVSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 561.58, ALogP 6.28, HBA 5, HBD 3, PSA 92.6, QED 0.19
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(-c3ncccc3-c3nnco3)cc2)cc1
InChIKey: DKJVSKJIDNFMOG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-activated human VR1 by FLIPR assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 398.47, ALogP 5.35, HBA 5, HBD 1, PSA 80.91, QED 0.5
Compound (SMILES): C[C@@H](CN1c2ccc(F)cc2CC1(C)C)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
InChIKey: JNAXFDJSLFWSBK-CVDCTZTESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 488.65, ALogP 3.85, HBA 4, HBD 2, PSA 73.91, QED 0.61
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(-c2ncccc2C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: WKRLUBSIUQTXGK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-activated human VR1 by FLIPR assay
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 455.31, ALogP 5.95, HBA 4, HBD 1, PSA 85.13, QED 0.3
Compound (SMILES): FC(F)(F)c1ccc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1
InChIKey: VTANGSDRFFLTSQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced activation
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 434.34, ALogP 6.47, HBA 4, HBD 1, PSA 50.7, QED 0.38
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)NC1c1cccc(O)c1
InChIKey: JCRNAELNYJDDSA-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 276.29, ALogP 1.58, HBA 4, HBD 3, PSA 87.66, QED 0.73
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2c(O)nc3ccncc32)CC1
InChIKey: WLOBUUOGZCCTQX-VWLOTQADSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CGRP receptor
Measurement: Ki = 853 nM (pChEMBL 6.070000171661377)
Descriptors: MW 577.57, ALogP 4.26, HBA 7, HBD 2, PSA 115.95, QED 0.38
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2c(O)nc3cccnc32)CC1
InChIKey: HGIDPUYSTNKJRC-DEOSSOPVSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CGRP receptor
Measurement: Ki = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 577.57, ALogP 4.26, HBA 7, HBD 2, PSA 115.95, QED 0.38
Compound (SMILES): NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
InChIKey: SYJXFKPQNSDJLI-HKEUSBCWSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of anthrax lethal factor metalloprotease
Measurement: Ki = 42900 nM (pChEMBL 4.369999885559082)
Descriptors: MW 322.36, ALogP -5.12, HBA 10, HBD 8, PSA 203.46, QED 0.25
Compound (SMILES): COc1cc(NC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)cc2)ccc1OCCN(C(C)C)C(C)C
InChIKey: SSZUGNCZYQRLDG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of radiolabeled iodo-MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 514.59, ALogP 7.13, HBA 4, HBD 1, PSA 50.8, QED 0.31
Compound (SMILES): COc1cc2c(cc1OC)Sc1nc(C)nc(Nc3ccc4ncsc4c3)c1NC2
InChIKey: UCVXDRJGLPEHFY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR measured as pGAT-biotin peptide phosphorylation in presence of 2.0 uM ATP by HTRF assay
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 437.55, ALogP 5.23, HBA 9, HBD 2, PSA 81.19, QED 0.42
Compound (SMILES): CCN(CC)Cc1cnc2c(CNC(=O)c3ccc(-c4ccc(F)cc4)cc3)cccc2c1
InChIKey: NJDDKXJNJSUDSR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by radioligand binding assay
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 441.55, ALogP 5.81, HBA 3, HBD 1, PSA 45.23, QED 0.38
Compound (SMILES): O=C(NCc1cccc2cc(CN3CCOCC3)cnc12)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: CYGWVWRDYSVELO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by radioligand binding assay
Measurement: Ki = 1408 nM (pChEMBL 5.849999904632568)
Descriptors: MW 455.53, ALogP 4.8, HBA 4, HBD 1, PSA 54.46, QED 0.45
Compound (SMILES): O=C(Nc1ccc2[nH]c(-c3ccc(NC(=O)c4cccnc4Cl)cc3)nc2c1)c1ccccc1Cl
InChIKey: YWJAPPQRDYDOGQ-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: Agonist activity at NR2E3 by luciferase NCOR release assay in CHO cells
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 502.36, ALogP 6.44, HBA 4, HBD 3, PSA 99.77, QED 0.24
Compound (SMILES): O=C(Nc1ccc(-c2nc3cc(NC(=O)C4CC4)ccc3[nH]2)cc1)c1ccccc1Cl
InChIKey: URTBMZWXWYUQAM-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: Agonist activity at NR2E3 by luciferase NCOR release assay in CHO cells
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 430.9, ALogP 5.48, HBA 3, HBD 3, PSA 86.88, QED 0.39
Compound (SMILES): O=C(Nc1ccc(-c2nc3cc(NC(=O)C4CC4(F)F)ccc3[nH]2)cc1)c1ccccc1Cl
InChIKey: YYBRDJACMSSFST-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: Agonist activity at NR2E3 by luciferase NCOR release assay in CHO cells
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 466.88, ALogP 5.73, HBA 3, HBD 3, PSA 86.88, QED 0.35
Compound (SMILES): CC1(C(=O)Nc2ccc3[nH]c(-c4ccc(NC(=O)c5ccccc5Cl)cc4)nc3c2)CC1
InChIKey: LBRNGTYCTDCBDI-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: Agonist activity at NR2E3 by luciferase NCOR release assay in CHO cells
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 444.92, ALogP 5.87, HBA 3, HBD 3, PSA 86.88, QED 0.36
Compound (SMILES): CCN(CC)CCOc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1C(C)=O
InChIKey: XOLDVQNALWGUGS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of radiolabeled iodo-MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 430.55, ALogP 5.53, HBA 4, HBD 1, PSA 58.64, QED 0.43
Compound (SMILES): CCN(CC)CCOc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1C(C)O
InChIKey: OOYODHLEJJEKDF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of radiolabeled iodo-MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 432.56, ALogP 5.38, HBA 4, HBD 2, PSA 61.8, QED 0.45
Compound (SMILES): COc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3nnnn3C)=C(O)O2)cc1Cl
InChIKey: PGNDTIOWVGUQAU-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC21 RNA polymerase
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 464.98, ALogP 4.24, HBA 9, HBD 1, PSA 99.36, QED 0.65