lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=C(C(=O)OC2C=CCCC2)C(c2ccc([N+](=O)[O-])cc2)NC(=O)N1
InChIKey: OXDXBKRZMVVTHP-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P1M0
Assay: Inhibition of human FATP4-mediated 12-BODIPY-lauric acid uptake in HEK293 cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 357.37, ALogP 2.87, HBA 5, HBD 2, PSA 110.57, QED 0.37
Compound (SMILES): CC1=C(C(=O)OC2CCC2)C(c2ccc([N+](=O)[O-])cc2)NC(=O)N1
InChIKey: SXZLUWVUWJYIES-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P1M0
Assay: Inhibition of human FATP4-mediated 12-BODIPY-lauric acid uptake in HEK293 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 331.33, ALogP 2.32, HBA 5, HBD 2, PSA 110.57, QED 0.5
Compound (SMILES): CC1=C(C(=O)OC2CCCC2)C(c2ccc(S(C)(=O)=O)cc2)NC(=O)N1
InChIKey: UQDOXYQRUIGLGX-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P1M0
Assay: Inhibition of human FATP4-mediated 12-BODIPY-lauric acid uptake in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.45, ALogP 2.2, HBA 5, HBD 2, PSA 101.57, QED 0.78
Compound (SMILES): CC1=C(C(=O)OC2CCCC2)C(c2cccnc2)NC(=O)N1
InChIKey: VWDOSSJQCZLFSD-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P1M0
Assay: Inhibition of human FATP4-mediated 12-BODIPY-lauric acid uptake in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.35, ALogP 2.2, HBA 4, HBD 2, PSA 80.32, QED 0.84
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc(NC(=O)CCN)cc2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: IUZFOKCCMJNLLQ-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of f10a
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 543.69, ALogP 0.73, HBA 7, HBD 6, PSA 197.49, QED 0.17
Compound (SMILES): N#Cc1cccc(-c2ccc(C(=C3CCN(CC(N)=O)CC3)c3nc4cc(F)c(C(F)(F)F)cc4[nH]3)cc2)c1
InChIKey: SKYQKCDVSYMICA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 533.53, ALogP 5.64, HBA 4, HBD 2, PSA 98.8, QED 0.32
Compound (SMILES): CN(C)c1nnc(-c2ccc3ccccc3c2)n1-c1cccc(O)c1
InChIKey: RQQBVBFYGSVQNK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of (-)-[9-3H]bremazocine binding to kappa opioid receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 330.39, ALogP 3.86, HBA 5, HBD 1, PSA 54.18, QED 0.62
Compound (SMILES): N#Cc1cccc(-c2ccc(C(=C3CCN(Cc4nccs4)CC3)c3nc4cc(C(F)(F)F)c(F)cc4[nH]3)cc2)c1
InChIKey: WJTIVJAGYAGNRP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 573.62, ALogP 7.81, HBA 5, HBD 1, PSA 68.6, QED 0.22
Compound (SMILES): N#Cc1cccc(-c2ccc(C(=C3CCN(C(=O)c4cccs4)CC3)c3nc4cc(C(F)(F)F)c(F)cc4[nH]3)cc2)c1
InChIKey: PEBKTIURWUXCGV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressing aequorin incubated for 10 mins by luminescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 586.61, ALogP 8.06, HBA 4, HBD 1, PSA 72.78, QED 0.22
Compound (SMILES): Cn1cccc1C(=O)N1CCC(=C(c2ccc(-c3cccc(C#N)c3)cc2)c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)CC1
InChIKey: AIHZWBYMNAHLJI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 583.59, ALogP 7.34, HBA 4, HBD 1, PSA 77.71, QED 0.23
Compound (SMILES): CCN(CC)C(=O)N1CCC(=C(c2ccc(-c3cccc(C#N)c3)cc2)c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)CC1
InChIKey: GNPDSBVWZVKOBO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 575.61, ALogP 7.62, HBA 3, HBD 1, PSA 76.02, QED 0.25
Compound (SMILES): N#Cc1cccc(-c2ccc(C3(c4nc5cc(C(F)(F)F)c(F)cc5[nH]4)CC34CCN(Cc3ccccc3)CC4)cc2)c1
InChIKey: NHYLZUCRHZRFCY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressing aequorin incubated for 10 mins by luminescence assay
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 580.63, ALogP 8.23, HBA 3, HBD 1, PSA 55.71, QED 0.21
Compound (SMILES): CCN(CC)CCN1CCC2(CC1)CC2(c1ccc(-c2cccc(C#N)c2)cc1)c1nc2cc(F)c(C(F)(F)F)cc2[nH]1
InChIKey: HTKIJSNZEHJCRA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 589.68, ALogP 7.37, HBA 4, HBD 1, PSA 58.95, QED 0.22
Compound (SMILES): CN(C)S(=O)(=O)N1CCC(=C(c2ccc(-c3cccc(C#N)c3)cc2)c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)CC1
InChIKey: MWVCZWZBYHHPAA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 583.61, ALogP 5.96, HBA 4, HBD 1, PSA 93.09, QED 0.29
Compound (SMILES): Fc1ccc2[nH]cc(C3CCN(Cc4cccc5ccccc45)CC3)c2c1
InChIKey: IFANUTQMGTZRMI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DDPDE from delta opioid receptor expressed in HEK293 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 358.46, ALogP 5.84, HBA 1, HBD 1, PSA 19.03, QED 0.49
Compound (SMILES): Fc1ccc2[nH]cc(C3CCN(CC4CCCCCCC4)CC3)c2c1
InChIKey: BBBYVYIYJFRBCC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DDPDE from delta opioid receptor expressed in HEK293 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 342.5, ALogP 5.85, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): c1ccc2c(-c3nc4cc(N5CCOCC5)ccc4[nH]3)[nH]nc2c1
InChIKey: UUMSDVQHQXYOFA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 319.37, ALogP 2.94, HBA 4, HBD 2, PSA 69.83, QED 0.6
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4[nH]nc5ccccc45)nc3c2)CC1
InChIKey: RBOQJYWZBIOHKR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 332.41, ALogP 2.86, HBA 4, HBD 2, PSA 63.84, QED 0.59
Compound (SMILES): O=C(O)C[C@@H]1CN[C@@H](c2ccc(-c3noc(-c4ccc(CCC(F)(F)F)cc4)n3)cc2)C1
InChIKey: QMNAPCZIOKPJDQ-DNVCBOLYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]S1P from human S1P5 receptor expressed in CHO cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 445.44, ALogP 5.02, HBA 5, HBD 2, PSA 88.25, QED 0.53
Compound (SMILES): Cc1c(O)nc(Sc2ccc(F)cc2F)nc1Cc1c(F)cccc1F
InChIKey: KUFNFQHBXOOMBQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Antiviral activity against HIV1 Y188L mutant in MT4 cells by MTT assay
Measurement: EC50 > 65800 nM (pChEMBL 4.182000160217285)
Descriptors: MW 380.37, ALogP 4.79, HBA 4, HBD 1, PSA 46.01, QED 0.52
Compound (SMILES): FC(F)(F)c1ccc2c(-c3nc4cc(N5CCC(N6CCCCC6)CC5)ccc4[nH]3)[nH]nc2c1
InChIKey: MZEOWSVWCPCLAR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 468.53, ALogP 5.58, HBA 4, HBD 2, PSA 63.84, QED 0.41
Compound (SMILES): Fc1cccc2c(-c3nc4cc(N5CCC(N6CCCCC6)CC5)ccc4[nH]3)[nH]nc12
InChIKey: NQEUWNINQFWRML-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 418.52, ALogP 4.7, HBA 4, HBD 2, PSA 63.84, QED 0.51
Compound (SMILES): CCCCN(C(C)=O)c1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1
InChIKey: MHZHGCJDIPCYPJ-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 364.31, ALogP 3.61, HBA 4, HBD 1, PSA 53.43, QED 0.81
Compound (SMILES): CCCCN(C(=O)CCC)c1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1
InChIKey: NWSOJDZATBDOSA-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 392.37, ALogP 4.39, HBA 4, HBD 1, PSA 53.43, QED 0.7
Compound (SMILES): COC(=O)C1=C(C)NC(=O)NC1c1ccc([N+](=O)[O-])cc1
InChIKey: JUGYSSSLMPOMSI-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase assessed as p-nitrophenol formation preincubated for 30 mins followed by p-nitrophenyl-beta-D-glucuronide addition by spectrophotometric method
Measurement: IC50 = 49130 nM (pChEMBL 4.309999942779541)
Descriptors: MW 291.26, ALogP 1.4, HBA 5, HBD 2, PSA 110.57, QED 0.5
Compound (SMILES): CN[C@@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(F)cc5)sc4c3=O)cn2)C1
InChIKey: GGSZDPGQFROCRJ-QGZVFWFLSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Binding affinity to chimeric rat/human MCH1R stably expressed in HEK293 cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 421.5, ALogP 3.45, HBA 7, HBD 1, PSA 63.05, QED 0.55
Compound (SMILES): CN[C@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(C(F)(F)F)cc5)sc4c3=O)cn2)C1
InChIKey: VKAMBSPXFFZIQB-KRWDZBQOSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Binding affinity to chimeric rat/human MCH1R stably expressed in HEK293 cells
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 471.51, ALogP 4.33, HBA 7, HBD 1, PSA 63.05, QED 0.48
Compound (SMILES): CC1=C(C(=O)OC2CCCC2)C(c2ccc([N+](=O)[O-])cc2)NC(=O)N1
InChIKey: DKRLEPYQVISEGB-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P1M0
Assay: Inhibition of human FATP4-mediated 12-BODIPY-lauric acid uptake in HEK293 cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 345.36, ALogP 2.71, HBA 5, HBD 2, PSA 110.57, QED 0.5
Compound (SMILES): CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc([N+](=O)[O-])cc2)NC(=O)N1
InChIKey: DKRLEPYQVISEGB-HNNXBMFYSA-N
Target: Long-chain fatty acid transport protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P1M0
Assay: Inhibition of human FATP4-mediated 12-BODIPY-lauric acid uptake in HEK293 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 345.36, ALogP 2.71, HBA 5, HBD 2, PSA 110.57, QED 0.5
Compound (SMILES): CCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CC)O2)O1
InChIKey: PIRWKHSHJFIRIQ-CGXUPHRESA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of bovine mitochondrial NADH-ubiquinone oxidoreductase by NADH oxidase assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 370.57, ALogP 4.74, HBA 4, HBD 2, PSA 58.92, QED 0.46
Compound (SMILES): COc1cc2c(c(OC)c1OC)CC[C@H]2CN
InChIKey: AFTIZGHFDCOQFS-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Activity at rat 5HT2A receptor assessed as 5-HT-stimulated IP3 accumulation
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 237.3, ALogP 1.7, HBA 4, HBD 1, PSA 53.71, QED 0.87
Compound (SMILES): COc1cc2c(c(OC)c1OC)CC[C@@H]2CN
InChIKey: AFTIZGHFDCOQFS-MRVPVSSYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Activity at rat 5HT2A receptor assessed as 5-HT-stimulated IP3 accumulation
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 237.3, ALogP 1.7, HBA 4, HBD 1, PSA 53.71, QED 0.87
Compound (SMILES): O=[N+]([O-])c1ccc(CN[C@H]2CC[C@@H](C(c3ccccc3)c3ccccc3)OC2)cc1
InChIKey: UEFZKRWCBHMIDQ-UPVQGACJSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of NET-mediated [3H]NE uptake in rat cerebral cortex
Measurement: Ki = 54.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 402.49, ALogP 5.06, HBA 4, HBD 1, PSA 64.4, QED 0.44
Compound (SMILES): COc1cccc(-c2nc(SC)nc3sc(C(=O)NC(C)(C)C)c(N)c23)c1
InChIKey: DVSFSADBOJYPGF-UHFFFAOYSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Agonist activity at LHCGR (unknown origin)
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 402.55, ALogP 4.2, HBA 7, HBD 2, PSA 90.13, QED 0.5
Compound (SMILES): COc1cc(OC)c2c3c(n(S(=O)(=O)c4ccc(N)cc4)c2c1)CCCC3
InChIKey: KVFPQVSUYDYNAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human 5HT6 receptor
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 386.47, ALogP 3.36, HBA 6, HBD 1, PSA 83.55, QED 0.7
Compound (SMILES): COc1cccc2c1ccn2S(=O)(=O)c1ccc(N)cc1
InChIKey: ITHFAYACRWTMMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human 5HT6 receptor
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 302.36, ALogP 2.47, HBA 5, HBD 1, PSA 74.32, QED 0.75
Compound (SMILES): COc1ccc2ccn(S(=O)(=O)c3ccc(N)cc3)c2c1
InChIKey: DMQUSAAOCWRTQX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human 5HT6 receptor
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 302.36, ALogP 2.47, HBA 5, HBD 1, PSA 74.32, QED 0.75
Compound (SMILES): CC(C)c1c(NC(=O)Nc2ccc(Cl)cc2)c(=O)n(-c2cncnc2)n1C
InChIKey: GVCCGTSQZAHGFP-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Activity at human FPRL1-mediated calcium mobilization in CHO cells
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 386.84, ALogP 3.39, HBA 6, HBD 2, PSA 93.84, QED 0.72
Compound (SMILES): CC(C)c1c(NC(=O)Nc2ccc(Cl)cc2)c(=O)n(-c2cnc3ccccc3c2)n1C
InChIKey: DADHGAUCQHEAGZ-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Activity at human FPRL1-mediated calcium mobilization in CHO cells
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 435.92, ALogP 5.15, HBA 5, HBD 2, PSA 80.95, QED 0.47
Compound (SMILES): CC(C)c1c(NC(=O)Nc2ccc(C(F)(F)F)cc2)c(=O)n(-c2cnc3ccccc3c2)n1C
InChIKey: GWBITAQAPMSVBY-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Activity at human FPRL1-mediated calcium mobilization in CHO cells
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 469.47, ALogP 5.51, HBA 5, HBD 2, PSA 80.95, QED 0.41
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(C(=O)CCN=C(N)N)CC2)c(C(C)C)c1
InChIKey: BBSZLQMSIMSHSW-NDEPHWFRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 654.88, ALogP 2.56, HBA 6, HBD 5, PSA 201.06, QED 0.16
Compound (SMILES): CC(C)c1c(NC(=O)Nc2ccc(C(F)(F)F)cc2)c(=O)n(C2=NCCS2)n1C
InChIKey: NHOZBFFAIPLODW-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Activity at human FPRL1-mediated calcium mobilization in CHO cells
Measurement: EC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 427.45, ALogP 3.92, HBA 6, HBD 2, PSA 80.42, QED 0.78
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccc(-c2ccc(C[C@H](N)C(=O)O)cc2)cc1)[C@@H](C)OCc1ccccc1)C(=O)NCC(=O)O
InChIKey: INUMZUUWWBQLMA-QHLFIVFVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of rat DAT-mediated [3H]dopamine uptake in CHO cells
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 1066.22
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccc(-c2ccc(C[C@H](N)C(=O)O)cc2)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)OCc1ccccc1
InChIKey: WVGBZWZFWUOODF-QHLFIVFVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of rat DAT-mediated [3H]dopamine uptake in CHO cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 1066.22
Compound (SMILES): N=C(N)NCCC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1
InChIKey: VBKUOMYCYPUADB-SANMLTNESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of f10a
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 610.78, ALogP 1.45, HBA 6, HBD 6, PSA 198.56, QED 0.16
Compound (SMILES): CCC(C)(C)c1ccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(C(=O)CCN=C(N)N)CC2)cc1
InChIKey: WVAPDSKWUGJHOT-DEOSSOPVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of f10a
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 598.77, ALogP 0.88, HBA 6, HBD 5, PSA 201.06, QED 0.18
Compound (SMILES): N=C(N)NCCC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: USBBTJRFWQTEPV-SANMLTNESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of f10a
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 604.74, ALogP 1.07, HBA 6, HBD 6, PSA 198.56, QED 0.14
Compound (SMILES): N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCCCCc1ccccc1OCC(O)CO
InChIKey: IOURSIAVLQIQCF-UHFFFAOYSA-N
Target: Epithelial sodium channel subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P37088
Assay: Inhibition of dog bronchi prototypical epithelial sodium channel by electrophysiological assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 451.92, ALogP 0.09, HBA 8, HBD 6, PSA 194.99, QED 0.16
Compound (SMILES): C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](N(CC(N)=O)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: DRTYVXQQGDRUEW-YWZLYKJASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 523.01, ALogP 0.82, HBA 6, HBD 1, PSA 130.32, QED 0.57
Compound (SMILES): CCC(=O)CN([C@H]1CCN([C@@H](C)C(=O)N2CCOCC2)C1=O)S(=O)(=O)c1ccc2cc(Cl)ccc2c1
InChIKey: DSPUJUOXCWMCJY-SBUREZEXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 536.05, ALogP 2.31, HBA 6, HBD 0, PSA 104.3, QED 0.51
Compound (SMILES): CCOC(=O)c1ccc2ncc(C(=O)OCC)c(Nc3ccc(C)c(Br)c3)c2c1
InChIKey: IFNSWWMCNCFUKV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 457.32, ALogP 5.4, HBA 6, HBD 1, PSA 77.52, QED 0.5
Compound (SMILES): CC(=O)N[C@H]1C[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1
InChIKey: ZOPRZQRKBZNHLP-IFZYUDKTSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]neurokinin B from human recombinant NK3 receptor in CHO cells
Measurement: Ki = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 459.43, ALogP 6.04, HBA 2, HBD 1, PSA 38.33, QED 0.54
Compound (SMILES): CC(=O)N[C@H]1C[C@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1
InChIKey: ZOPRZQRKBZNHLP-XMDBHEJHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]neurokinin B from human recombinant NK3 receptor in CHO cells
Measurement: Ki = 2131 nM (pChEMBL 5.670000076293945)
Descriptors: MW 459.43, ALogP 6.04, HBA 2, HBD 1, PSA 38.33, QED 0.54
Compound (SMILES): O[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)OC[C@H]1NCc1ccccc1
InChIKey: XXLPQPDHXVTHMM-SMIHKQSGSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of NET-mediated [3H]NE uptake in rat cerebral cortex
Measurement: Ki = 4.92 nM (pChEMBL 8.3100004196167)
Descriptors: MW 373.5, ALogP 4.13, HBA 3, HBD 2, PSA 41.49, QED 0.68
Compound (SMILES): COc1cccc2cc(C(=O)Nc3cc(Br)ccc3N3CCN(CCO)CC3)c(=O)oc12
InChIKey: NRUQTVOQUILFMC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 502.37, ALogP 2.93, HBA 7, HBD 2, PSA 95.25, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ccc(-c3ccccc3)cc2NC(=O)c2cc3ccccc3oc2=O)CC1
InChIKey: BRJABFAZOKDLSK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 525.61, ALogP 5.77, HBA 6, HBD 1, PSA 92.09, QED 0.34
Compound (SMILES): O=c1ccn([C@H]2C[C@H](O)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1
InChIKey: JJJNFNLUKYZAKI-BFLUCZKCSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human recombinant dUTPase
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 470.53, ALogP 3.19, HBA 6, HBD 2, PSA 93.55, QED 0.4
Compound (SMILES): COc1cc(OC)c2ccn(S(=O)(=O)c3ccc(N)cc3)c2c1
InChIKey: GTDHPCFMUPOARR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human 5HT6 receptor
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 332.38, ALogP 2.48, HBA 6, HBD 1, PSA 83.55, QED 0.74
Compound (SMILES): CC(C)c1c(NC(=O)Nc2ccc(Cl)cc2)c(=O)n(C2=NCCS2)n1C
InChIKey: AZACRNWMNWJCAN-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Activity at human FPRL1-mediated calcium mobilization in CHO cells
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 393.9, ALogP 3.56, HBA 6, HBD 2, PSA 80.42, QED 0.84
Compound (SMILES): CSc1ccc(NC(=O)Nc2c(C(C)C)n(C)n(-c3cncnc3)c2=O)cc1
InChIKey: MKWQMWMCGACQFF-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Activity at human FPRL1-mediated calcium mobilization in CHO cells
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 398.49, ALogP 3.46, HBA 7, HBD 2, PSA 93.84, QED 0.64
Compound (SMILES): N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCCCCCc1ccc(O)cc1
InChIKey: AFHJQBXQWMBTAO-UHFFFAOYSA-N
Target: Epithelial sodium channel subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P37088
Assay: Inhibition of dog bronchi prototypical epithelial sodium channel by electrophysiological assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 391.86, ALogP 1.46, HBA 6, HBD 5, PSA 165.53, QED 0.27
Compound (SMILES): c1ccc(Nc2ncc(-c3ccnc(OC4CCCCC4)n3)s2)nc1
InChIKey: GNHNRVSQWNAGHC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 353.45, ALogP 4.45, HBA 7, HBD 1, PSA 72.82, QED 0.73
Compound (SMILES): COc1ccc(COCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1
InChIKey: XSRGEJYIBDQBJD-UHFFFAOYSA-N
Target: Epithelial sodium channel subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P37088
Assay: Inhibition of dog bronchi prototypical epithelial sodium channel by electrophysiological assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 393.84, ALogP 0.56, HBA 8, HBD 4, PSA 163.76, QED 0.3
Compound (SMILES): N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCCCCc1ccc(OCCO)cc1
InChIKey: GYGSGRHKULRIQP-UHFFFAOYSA-N
Target: Epithelial sodium channel subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P37088
Assay: Inhibition of dog bronchi prototypical epithelial sodium channel by electrophysiological assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 421.89, ALogP 0.73, HBA 7, HBD 5, PSA 174.76, QED 0.22
Compound (SMILES): C[C@H](C(=O)N1CCOCC1)N1CC[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: ICLOZQFWTRAYPX-AUUYWEPGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 465.96, ALogP 1.62, HBA 5, HBD 1, PSA 96.02, QED 0.72
Compound (SMILES): C[C@@H](C(=O)N1CCOCC1)N1CC[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: ICLOZQFWTRAYPX-IFXJQAMLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 465.96, ALogP 1.62, HBA 5, HBD 1, PSA 96.02, QED 0.72
Compound (SMILES): CO[C@@H]1CCCC(=O)[C@H]1O
InChIKey: QYVCWSOZHXSREF-RNFRBKRXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 144.17, ALogP 0.12, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): COc1cc(/C=C2\C(=O)NN(c3cccc(Cl)c3)C2=O)ccc1O
InChIKey: JYRNUSZDFUPATQ-NTUHNPAUSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Mus musculus
UniProt: Q61214
Assay: Inhibition of mouse Dyrk1A autophosphorylation in HEk293 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 344.75, ALogP 2.52, HBA 4, HBD 2, PSA 78.87, QED 0.66
Compound (SMILES): CCOC(=O)c1c(Nc2cccc(Cl)c2)[nH]c2ccc(O)cc12
InChIKey: UWOMAHASUCHMCR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 330.77, ALogP 4.45, HBA 4, HBD 3, PSA 74.35, QED 0.62
Compound (SMILES): CCOC(=O)c1c(OCC)[nH]c2ccc(O)cc12
InChIKey: HSJFLHDXGPQXBX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 249.27, ALogP 2.45, HBA 4, HBD 2, PSA 71.55, QED 0.82
Compound (SMILES): C[C@@H](OC[C@]1(c2ccccc2)C[C@@H](N2CCCC2=O)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: JHDXXNTYBOADFV-VZPUWSDOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 485.47, ALogP 6.52, HBA 2, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): C[C@@H](OC[C@]1(c2ccccc2)C[C@H](N2CCCC2=O)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: JHDXXNTYBOADFV-FQQGMQMYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 485.47, ALogP 6.52, HBA 2, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): C[C@@H](OC[C@]1(c2ccccc2)C[C@](N)(C(=O)N2CCCCC2)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: WBCFUQRECRQFHU-XYHYBEPMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 528.54, ALogP 6.24, HBA 3, HBD 1, PSA 55.56, QED 0.45
Compound (SMILES): C=C(CC)C(=O)c1ccc(OCC(=O)NCCCC(=O)NCc2cccc(C(N)=O)c2)c(Cl)c1Cl
InChIKey: MUYUWUWMFGWOBW-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GST P1-1
Measurement: IC50 = 15046 nM (pChEMBL 4.820000171661377)
Descriptors: MW 520.41, ALogP 3.83, HBA 5, HBD 3, PSA 127.59, QED 0.21
Compound (SMILES): C=C(CC)C(=O)c1ccc(OCC(=O)NCc2cc(CNC(=O)COc3ccc(C(=O)C(=C)CC)c(Cl)c3Cl)cc(C(N)=O)c2)c(Cl)c1Cl
InChIKey: QONBNYTUVRQCDJ-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GST P1-1
Measurement: IC50 = 992.4 nM (pChEMBL 6)
Descriptors: MW 749.48, ALogP 7.09, HBA 7, HBD 3, PSA 153.89, QED 0.1
Compound (SMILES): C=C(CC)C(=O)c1ccc(OCC(=O)NCC(=O)NCc2cc(CNC(=O)CNC(=O)COc3ccc(C(=O)C(=C)CC)c(Cl)c3Cl)cc(C(N)=O)c2)c(Cl)c1Cl
InChIKey: FGDHVUMZJFNQIL-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GST P1-1
Measurement: IC50 = 704 nM (pChEMBL 6.150000095367432)
Descriptors: MW 863.58, ALogP 5.32, HBA 9, HBD 5, PSA 212.09, QED 0.07
Compound (SMILES): C=C(C)C(=O)c1ccc(OCC(=O)NCCC(=O)NCc2cc(CNC(=O)CCNC(=O)COc3ccc(C(=O)C(=C)CC)c(Cl)c3Cl)cc(C(N)=O)c2)c(Cl)c1Cl
InChIKey: MWHBQTGGDSVKIF-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GST P1-1
Measurement: IC50 = 1022 nM (pChEMBL 5.989999771118164)
Descriptors: MW 877.61, ALogP 5.71, HBA 9, HBD 5, PSA 212.09, QED 0.06
Compound (SMILES): C=C(C)C(=O)c1ccc(OCC(=O)NCCCC(=O)NCc2cc(CNC(=O)CCCNC(=O)COc3ccc(C(=O)C(=C)CC)c(Cl)c3Cl)cc(C(N)=O)c2)c(Cl)c1Cl
InChIKey: YEMUCFZFKLJIET-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GST P1-1
Measurement: IC50 = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 905.66, ALogP 6.49, HBA 9, HBD 5, PSA 212.09, QED 0.04
Compound (SMILES): C=C(C)C(=O)c1ccc(OCC(=O)NCCCCCC(=O)NCc2cc(CNC(=O)CCCCCNC(=O)COc3ccc(C(=O)C(=C)CC)c(Cl)c3Cl)cc(C(N)=O)c2)c(Cl)c1Cl
InChIKey: KEFKIIFBLWDSKC-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GST P1-1
Measurement: IC50 = 46.1 nM (pChEMBL 7.340000152587891)
Descriptors: MW 961.77, ALogP 8.05, HBA 9, HBD 5, PSA 212.09, QED 0.03
Compound (SMILES): C=C(CC)C(=O)c1ccc(OCC(=O)NCCCCCCCCC(=O)NCc2cc(CNC(=O)CCCCCCCNC(=O)COc3ccc(C(O)C(=C)CC)c(Cl)c3Cl)cc(C(N)=O)c2)c(Cl)c1Cl
InChIKey: UQYZKFCWWOEUOK-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GST P1-1
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 1047.95
Compound (SMILES): COc1ccc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C[C@H]2O)cc1
InChIKey: KRIXHIHYAWAVJT-SDHSZQHLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to rat striatum DAT
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 403.52, ALogP 4.14, HBA 4, HBD 2, PSA 50.72, QED 0.62
Compound (SMILES): Oc1ccc(CN[C@H]2CO[C@@H](C(c3ccccc3)c3ccccc3)C[C@@H]2O)cc1
InChIKey: ORUGDEVHISMQAF-KMDXXIMOSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of NET-mediated [3H]NE uptake in rat cerebral cortex
Measurement: Ki = 94.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 389.5, ALogP 3.83, HBA 4, HBD 3, PSA 61.72, QED 0.6
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)ccc1N1CCN(Cc2ccccc2)CC1)c1cc2ccccc2oc1=O
InChIKey: FVSBUQCOCOEDJM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 515.61, ALogP 6.03, HBA 5, HBD 1, PSA 65.79, QED 0.28
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCCN)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: JFUQGOKQNWYPFR-DEOSSOPVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of f10a
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 557.72, ALogP 1.13, HBA 7, HBD 6, PSA 197.49, QED 0.16
Compound (SMILES): O=c1ccn([C@H]2C[C@H](O)[C@@H](CNC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1
InChIKey: TUZNCXRMWDUVNX-BFLUCZKCSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibition of recombinant Plasmodium falciparum dUTPase F46A mutant expressed in Escherichia coli BL21(DE3) cells using dUTP as substrate by spectrophotometric analysis
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 469.54, ALogP 2.77, HBA 6, HBD 3, PSA 96.35, QED 0.36
Compound (SMILES): O=c1ccn([C@H]2C[C@H](O)[C@@H](CO[Si](c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1
InChIKey: HEOOHGVQTWVRSR-BFLUCZKCSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibitory constant against Plasmodium falciparum deoxyuridine 5'-triphosphate nucleotidohydrolase expressed in Escherichia coli BL21 (DE3) cells
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 486.6
Compound (SMILES): c1ccc(COc2cc3[nH]nc(-c4nc5cc(N6CCC(N7CCCCC7)CC6)ccc5[nH]4)c3cc2OCc2ccccc2)cc1
InChIKey: CKJNZPVDLBJAOO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-ABL
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 612.78, ALogP 7.72, HBA 6, HBD 2, PSA 82.3, QED 0.17
Compound (SMILES): CCc1c(NC(=O)Nc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: WDFOVPXHJZRBDV-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Activity at human FPRL1-mediated calcium mobilization in CHO cells
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 370.84, ALogP 4.04, HBA 4, HBD 2, PSA 68.06, QED 0.73
Compound (SMILES): CC(C)c1c(NC(=O)Nc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: PAEBEUZTAPIOIO-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33766
Assay: Agonist activity at mouse FPR1
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 384.87, ALogP 4.6, HBA 4, HBD 2, PSA 68.06, QED 0.69
Compound (SMILES): CSc1ccc(NC(=O)Nc2c(C(C)C)n(C)n(-c3cnc4ccccc4c3)c2=O)cc1
InChIKey: AMJWADKSEJNOBY-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Activity at human FPRL1-mediated calcium mobilization in CHO cells
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 447.56, ALogP 5.21, HBA 6, HBD 2, PSA 80.95, QED 0.41
Compound (SMILES): CSc1ccc(NC(=O)Nc2c(C(C)C)n(C)n(C3=NCCS3)c2=O)cc1
InChIKey: AILRBWXTHGHPIV-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Activity at human FPRL1-mediated calcium mobilization in CHO cells
Measurement: EC50 = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 405.55, ALogP 3.63, HBA 7, HBD 2, PSA 80.42, QED 0.76
Compound (SMILES): Cc1cnc(OC2CCCCC2)nc1-c1cnc(Nc2ccccn2)s1
InChIKey: LZCHLXVPHWVKTF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 367.48, ALogP 4.76, HBA 7, HBD 1, PSA 72.82, QED 0.7
Compound (SMILES): Cc1cc(-c2cnc(Nc3ccccn3)s2)nc(OC2CCCCC2)n1
InChIKey: YEZLWBMZTQEIQF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.48, ALogP 4.76, HBA 7, HBD 1, PSA 72.82, QED 0.7
Compound (SMILES): N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCCCCc1ccc(OCCCO)cc1
InChIKey: UWTBBJUQVGVXNE-UHFFFAOYSA-N
Target: Epithelial sodium channel subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P37088
Assay: Inhibition of dog bronchi prototypical epithelial sodium channel by electrophysiological assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 435.92, ALogP 1.12, HBA 7, HBD 5, PSA 174.76, QED 0.21
Compound (SMILES): N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCCCCc1ccc(OCC(O)CO)cc1
InChIKey: NTRKMGDUWYBLMS-UHFFFAOYSA-N
Target: Epithelial sodium channel subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P37088
Assay: Inhibition of dog bronchi prototypical epithelial sodium channel by electrophysiological assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 451.92, ALogP 0.09, HBA 8, HBD 6, PSA 194.99, QED 0.16
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(N)=O)c1ccc(F)cc1F
InChIKey: LXXOYJPGMZQIHX-YPAWHYETSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human OTR
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 455.51, ALogP 2.65, HBA 3, HBD 2, PSA 92.5, QED 0.7
Compound (SMILES): CCOC(=O)c1c(N2CCN(c3ccccc3)CC2)[nH]c2ccc(O)cc12
InChIKey: QGWCKJXCAOSANX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 365.43, ALogP 3.38, HBA 5, HBD 2, PSA 68.8, QED 0.69
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)ccc1N1CCN(C(=O)c2ccccc2)CC1)c1cccc2ccccc12
InChIKey: RQXROFWMWOCDPZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 511.63, ALogP 6.72, HBA 3, HBD 1, PSA 52.65, QED 0.28
Compound (SMILES): Oc1ccc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C[C@H]2O)cc1
InChIKey: ORUGDEVHISMQAF-SMIHKQSGSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of NET-mediated [3H]NE uptake in rat cerebral cortex
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 389.5, ALogP 3.83, HBA 4, HBD 3, PSA 61.72, QED 0.6
Compound (SMILES): O[C@H]1C[C@H](C(c2ccccc2)c2ccccc2)OC[C@@H]1NCc1ccc2[nH]ccc2c1
InChIKey: OQKKLDHMNWLVNH-KKUQBAQOSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of NET-mediated [3H]NE uptake in rat cerebral cortex
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 412.53, ALogP 4.61, HBA 3, HBD 3, PSA 57.28, QED 0.43
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)ccc1N1CCNCC1)c1cc2ccccc2oc1=O.O=C(O)C(F)(F)F
InChIKey: JJQKEMMTPNAAFR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 425.49, ALogP 4.12, HBA 5, HBD 2, PSA 74.58, QED 0.48
Compound (SMILES): CC1(NC2=NS(=O)(=O)c3sc(Br)cc3N2)CC1
InChIKey: FQYXGDJEJHILEX-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Repolarization of HEK293 cells expressing Kir6.2/SUR1 KATP channels
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 336.24, ALogP 2.12, HBA 5, HBD 2, PSA 70.56, QED 0.82
Compound (SMILES): O=c1ccn([C@H]2C[C@H](F)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1
InChIKey: GJNIPWYJQUGERM-BFLUCZKCSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibition of Plasmodium falciparum dUTPase
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 472.52, ALogP 4.17, HBA 5, HBD 1, PSA 73.32, QED 0.41
Compound (SMILES): c1csc(CNc2ccc3[nH]nc(-c4nc5cc(N6CCC(N7CCCCC7)CC6)ccc5[nH]4)c3c2)n1
InChIKey: QMUJWFWCDUXRJK-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Antiproliferative activity against K562 cells expressing Bcr-Abl
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 512.69, ALogP 5.63, HBA 7, HBD 3, PSA 88.76, QED 0.27
Compound (SMILES): CC(C)c1c(NC(=O)Nc2ccccc2Cl)c(=O)n(-c2ccccc2)n1C
InChIKey: NYMNKQKVDUIVME-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Activity at human FPRL1-mediated calcium mobilization in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.87, ALogP 4.6, HBA 4, HBD 2, PSA 68.06, QED 0.69
Compound (SMILES): Cn1c(C(C)(C)C)c(NC(=O)Nc2ccc(Cl)cc2)c(=O)n1-c1ccccc1
InChIKey: ZLYDOKIRSQSMRT-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in CHO-A12 cells assessed as cAMP level incubated for 1.5 hr by HTRF assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 398.89, ALogP 4.77, HBA 4, HBD 2, PSA 68.06, QED 0.67
Compound (SMILES): N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCCCCc1ccccc1
InChIKey: DSMWIRSXENVRQV-UHFFFAOYSA-N
Target: Epithelial sodium channel subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P37088
Assay: Inhibition of dog bronchi prototypical epithelial sodium channel by electrophysiological assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 361.84, ALogP 1.36, HBA 5, HBD 4, PSA 145.3, QED 0.34
Compound (SMILES): N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCCCCCc1ccccc1
InChIKey: FUCTWGQBQWBAJW-UHFFFAOYSA-N
Target: Epithelial sodium channel subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P37088
Assay: Inhibition of dog bronchi prototypical epithelial sodium channel by electrophysiological assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 375.86, ALogP 1.75, HBA 5, HBD 4, PSA 145.3, QED 0.33
Compound (SMILES): Cc1cc(-c2cnc(Nc3cnc(CN4CCN(C)CC4)cn3)s2)nc(OC2CCCCC2)n1
InChIKey: DLIDUXYWQPLFEM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 480.64, ALogP 3.9, HBA 10, HBD 1, PSA 92.19, QED 0.54
Compound (SMILES): N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCCCCc1cccc(O)c1
InChIKey: QPLBEWBGLQFGQS-UHFFFAOYSA-N
Target: Epithelial sodium channel subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P37088
Assay: Inhibition of dog bronchi prototypical epithelial sodium channel by electrophysiological assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 377.84, ALogP 1.07, HBA 6, HBD 5, PSA 165.53, QED 0.28
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC[C@H](Cc2c[nH]cn2)NC(=O)CCCCCCCC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: VFJZBZLGBBBPQI-RONNFESSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human cloned MC4R expressed in HEK293 cells
Measurement: Ki = 319 nM (pChEMBL 6.5)
Descriptors: MW 738.94, ALogP 2.91, HBA 7, HBD 9, PSA 222.77, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)CCCCCCNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: YQBUXOUSHPXETO-LDLFXXLYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human cloned MC4R expressed in HEK293 cells
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 753.91, ALogP 1.2, HBA 7, HBD 10, PSA 251.87, QED 0.06
Compound (SMILES): N=C(N)NCCC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)Cc2ccc3ccccc3c2)CC1
InChIKey: SZACOCRLRDPNPP-VWLOTQADSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 592.73, ALogP 0.7, HBA 6, HBD 6, PSA 198.56, QED 0.14
Compound (SMILES): N=C(N)NCCC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)CCc2cccc3ccccc23)CC1
InChIKey: ROYQVQQJZIIACW-SANMLTNESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of f10a
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 606.75, ALogP 0.74, HBA 6, HBD 6, PSA 198.56, QED 0.13
Compound (SMILES): Cc1c(C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(C(=O)CCN=C(N)N)CC2)c(C)c2c1OC(C)(C)C2
InChIKey: JDZDOEGGWHUFAN-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 640.81, ALogP 0.83, HBA 7, HBD 5, PSA 210.29, QED 0.19
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(C(=O)C3CCNCC3)CC2)c(C(C)C)c1
InChIKey: XKXAXFJNQDWDNX-HKBQPEDESA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant HGFA serine protease domain (unknown origin) using Boc-QLR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 652.91, ALogP 3.9, HBA 6, HBD 4, PSA 148.69, QED 0.21
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(C(=O)C3CCN(C(=N)N)CC3)CC2)c(C(C)C)c1
InChIKey: KSEVHDWJTMMENT-HKBQPEDESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of f10a
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 694.95, ALogP 3.51, HBA 6, HBD 5, PSA 189.77, QED 0.18
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)CCCCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: NKDXCOMNRCSRHU-MLMSKLGMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human cloned MC4R expressed in HEK293 cells
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 739.88, ALogP 0.81, HBA 7, HBD 10, PSA 251.87, QED 0.06
Compound (SMILES): CNC(=O)[C@@H](c1ccc(F)cc1F)N1C(=O)[C@@H](C2Cc3ccccc3C2)NC(=O)[C@H]1CC(C)C
InChIKey: BHSQMVFEBBDVTO-DNVJHFABSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human OTR
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 469.53, ALogP 2.91, HBA 3, HBD 2, PSA 78.51, QED 0.68
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N(C)C)c1ccc(F)cc1F
InChIKey: KUYYTTWJIWYFTJ-WXFUMESZSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as inhibition of oxytocin-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 483.56, ALogP 3.25, HBA 3, HBD 1, PSA 69.72, QED 0.69
Compound (SMILES): CCOC(=O)c1c(N2CCN(c3ccc(Cl)cc3)CC2)[nH]c2ccc(O)cc12
InChIKey: SISHLTPCWXCNEN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in A23187 and arachidonic acid-stimulated PNML
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 399.88, ALogP 4.03, HBA 5, HBD 2, PSA 68.8, QED 0.65