lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1c(NCc2ccc(Cl)c(Cl)c2)c(Nc2ccncc2)c1=O
InChIKey: NEWAULHLLUCDPD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PAK1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 348.19, ALogP 3.34, HBA 5, HBD 2, PSA 71.09, QED 0.69
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)c1ccc(Cl)cc1
InChIKey: JGKVEXCUPFIDIE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ABL1
Measurement: Ki > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 271.71, ALogP 3.47, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): OCCNc1cc2cc(-c3ccsc3)ccc2cn1
InChIKey: PQOAVBVTXNJMCM-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC7
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 270.36, ALogP 3.37, HBA 4, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(-c2ccc3[nH]nc(NC(C)=O)c3c2)cc1
InChIKey: IMMZLRQJNZSTTE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FGFR1
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 372.45, ALogP 3.34, HBA 4, HBD 3, PSA 103.95, QED 0.62
Compound (SMILES): Cc1ccc(-c2ccc(NC(=O)Nc3cccc(Br)c3)cc2)c2c(N)n[nH]c12
InChIKey: LCGSWTFWYNYUKS-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MKNK2
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 436.31, ALogP 5.53, HBA 3, HBD 4, PSA 95.83, QED 0.34
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12
InChIKey: DSSRVQAIWBZWON-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 491.54, ALogP 4.44, HBA 5, HBD 2, PSA 73.49, QED 0.42
Compound (SMILES): CCOc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(C)c5)cnc(N)c34)cc2)cc1
InChIKey: MHCPAORAYMTGCZ-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MELK
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 484.59, ALogP 5.99, HBA 7, HBD 3, PSA 107.09, QED 0.27
Compound (SMILES): O=C(NC(CO)c1ccccc1)c1ccc(-c2ccncc2)cc1
InChIKey: HNXJWWRRSGDVIW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FGFR1
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 318.38, ALogP 3.21, HBA 3, HBD 2, PSA 62.22, QED 0.76
Compound (SMILES): NC(=O)c1cc2c(-c3ccc(F)cc3)cncc2s1
InChIKey: GUMBHNMWKMFKRT-UHFFFAOYSA-N
Target: Misshapen-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N4C8
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MINK
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 272.3, ALogP 3.2, HBA 3, HBD 1, PSA 55.98, QED 0.78
Compound (SMILES): Cc1cccc(Nc2nc(NC3CCCCC3N)cnc2C(N)=O)c1
InChIKey: JZTOUVBEZONDKA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: EGFR
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 340.43, ALogP 2.31, HBA 6, HBD 4, PSA 118.95, QED 0.66
Compound (SMILES): O=C(Nc1cnc2[nH]cc(-c3ccccc3)c2c1)c1cccc(F)c1F
InChIKey: DJLORVJVWIBDME-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 349.34, ALogP 4.76, HBA 2, HBD 2, PSA 57.78, QED 0.56
Compound (SMILES): COc1ccc(C=NNc2ncnc3c2[nH]c2ccccc23)cc1OC
InChIKey: YDOPLCNFRXOHCC-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PTK2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 347.38, ALogP 3.57, HBA 6, HBD 2, PSA 84.42, QED 0.43
Compound (SMILES): Cc1nc2c(sc3c(Br)ccc(Cl)c32)c(=O)o1
InChIKey: OBZHLULOFFWAJX-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PTK6
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 330.59, ALogP 4.13, HBA 4, HBD 0, PSA 43.1, QED 0.62
Compound (SMILES): O=c1[nH]c2cc(Cl)cc(Cl)c2c(-c2cc(Cl)ccc2O)c1O
InChIKey: UUYUVYXSHUTRGO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK4
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 356.59, ALogP 4.57, HBA 3, HBD 3, PSA 73.32, QED 0.6
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OCC(N)Cc4cccc(Cl)c4)c3)cc12
InChIKey: NJPWCTYVEJIQBM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TAO1
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 392.89, ALogP 4.54, HBA 4, HBD 2, PSA 76.82, QED 0.5
Compound (SMILES): NC(COc1cncc(C=Cc2ccncc2)c1)Cc1c[nH]c2ccccc12
InChIKey: SGHXFHRRWFLILP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROS1
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 370.46, ALogP 4.08, HBA 4, HBD 2, PSA 76.82, QED 0.51
Compound (SMILES): COc1cccc(C(C)NC(=O)c2ccc(-c3ccncc3)cc2)c1
InChIKey: JRVSFZKYQCETAH-UHFFFAOYSA-N
Target: Phosphorylase b kinase gamma catalytic chain, liver/testis isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P15735
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PHKG2
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 332.4, ALogP 4.25, HBA 3, HBD 1, PSA 51.22, QED 0.76
Compound (SMILES): Nc1n[nH]c2ccc(-c3nnn(Cc4ccccc4)c3I)cc12
InChIKey: AOBLBPWPSKBHSI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 416.23, ALogP 3.06, HBA 5, HBD 2, PSA 85.41, QED 0.5
Compound (SMILES): O=C(NNC(=S)Nc1ccc(F)cc1)C(O)(c1ccccc1)c1ccccc1
InChIKey: HSKVRPZJBMXFDX-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC7
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 395.46, ALogP 3.08, HBA 3, HBD 4, PSA 73.39, QED 0.4
Compound (SMILES): CC(=O)NC1CCN(c2nc3[nH]cc(C(=O)O)c(=O)c3c(C)c2F)C1
InChIKey: BZBXKKJGOVUTDG-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2G
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 348.33, ALogP 0.78, HBA 5, HBD 3, PSA 115.39, QED 0.76
Compound (SMILES): COc1cc(C)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: BPJQSSSZFGZEOF-UHFFFAOYSA-N
Target: Testis-specific serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA7
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK22D
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 317.74, ALogP 2.96, HBA 5, HBD 2, PSA 99.93, QED 0.91
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)NN=Cc2cccs2)c1-c1cccs1
InChIKey: DZCWNAMURCVSNJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PAK1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 386.42, ALogP 1.79, HBA 11, HBD 2, PSA 137.11, QED 0.39
Compound (SMILES): NCCCOc1cc2c(c(-c3ccc(Nc4nc5ccccc5o4)cc3)c1)CNC2=O
InChIKey: PDBPUXLUVDSLML-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK5
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 414.47, ALogP 4.21, HBA 6, HBD 3, PSA 102.41, QED 0.39
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(C(=O)NCCNC(C)=O)cc2NC3=O)ccc1O
InChIKey: LRINYHMQZRENCY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3A
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 460.49, ALogP 3.24, HBA 6, HBD 5, PSA 128.79, QED 0.36
Compound (SMILES): NCC(O)C(O)Cn1cc(I)c2c(N)ncnc21
InChIKey: HDEZJSLYUKYKAZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 363.16, ALogP -0.7, HBA 7, HBD 4, PSA 123.21, QED 0.53
Compound (SMILES): O=C(Nc1cnccn1)Nc1ccnc2c(F)cccc12
InChIKey: NSDIHUXUFJHXRA-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCG
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 283.27, ALogP 2.81, HBA 4, HBD 2, PSA 79.8, QED 0.76
Compound (SMILES): NC(=O)c1cc2c(-c3ccc(F)cc3F)cncc2s1
InChIKey: WZBMMJKAHHOXRG-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PDPK1
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 290.29, ALogP 3.34, HBA 3, HBD 1, PSA 55.98, QED 0.79
Compound (SMILES): O=c1c(NCc2ccc(Cl)c(Cl)c2)c(Nc2ccncc2)c1=O
InChIKey: NEWAULHLLUCDPD-UHFFFAOYSA-N
Target: Testis-specific serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA7
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK22D
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 348.19, ALogP 3.34, HBA 5, HBD 2, PSA 71.09, QED 0.69
Compound (SMILES): COc1cccc(CN(C)C(=O)c2ccc(-c3cccc(OC)c3)cc2)c1
InChIKey: UGMVOQIAJOOOEU-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17beta-HSD1 using [2,4,6,7-3H]-estrone as substrate after 10 mins by radio flow detector-based HPLC analysis in presence of NADH as cofactor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.44, ALogP 4.64, HBA 3, HBD 0, PSA 38.77, QED 0.64
Compound (SMILES): CN(Cc1cccc(O)c1)C(=O)c1ccc(-c2cccc(O)c2)cc1
InChIKey: IHHBRIDBJDPDRX-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17beta-HSD1 using [2,4,6,7-3H]-estrone as substrate after 10 mins by radio flow detector-based HPLC analysis in presence of NADH as cofactor
Measurement: IC50 = 13009 nM (pChEMBL 4.889999866485596)
Descriptors: MW 333.39, ALogP 4.04, HBA 3, HBD 2, PSA 60.77, QED 0.76
Compound (SMILES): COc1cccc(CN(C)C(=O)c2ccc(-c3cccc(C)c3)cc2)c1
InChIKey: LGIHQWVBULQIMC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17beta-HSD1 using [2,4,6,7-3H]-estrone as substrate after 10 mins by radio flow detector-based HPLC analysis in presence of NADH as cofactor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.44, ALogP 4.94, HBA 2, HBD 0, PSA 29.54, QED 0.66
Compound (SMILES): Cc1cccc(-c2ccc(C(=O)N(C)Cc3cccc(O)c3)cc2)c1
InChIKey: ZZFUATVBXFHEIG-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17beta-HSD1 using [2,4,6,7-3H]-estrone as substrate after 10 mins by radio flow detector-based HPLC analysis in presence of NADH as cofactor
Measurement: IC50 = 64532 nM (pChEMBL 4.190000057220459)
Descriptors: MW 331.42, ALogP 4.64, HBA 2, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): CN(Cc1cccc(O)c1)C(=O)c1cccc(-c2ccc(O)cc2)c1
InChIKey: OKQDICAWOOJXJZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human placental cytosolic fraction using [3H]E1 as substrate assessed as formation of E2 by HPLC analysis
Measurement: IC50 = 3801 nM (pChEMBL 5.420000076293945)
Descriptors: MW 333.39, ALogP 4.04, HBA 3, HBD 2, PSA 60.77, QED 0.76
Compound (SMILES): CN(Cc1cccc(O)c1)C(=O)c1cccc(-c2cccc(O)c2)c1
InChIKey: UACWZJMISSEYGY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17beta-HSD1 using [2,4,6,7-3H]-estrone as substrate after 10 mins by radio flow detector-based HPLC analysis in presence of NADH as cofactor
Measurement: IC50 = 3801 nM (pChEMBL 5.420000076293945)
Descriptors: MW 333.39, ALogP 4.04, HBA 3, HBD 2, PSA 60.77, QED 0.76
Compound (SMILES): COc1cccc(CN(C)C(=O)c2ccc(-c3cccc(OC)c3)s2)c1
InChIKey: CRYBGCSJAOVZFN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17beta-HSD1 using [2,4,6,7-3H]-estrone as substrate after 10 mins by radio flow detector-based HPLC analysis in presence of NADH as cofactor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.47, ALogP 4.7, HBA 4, HBD 0, PSA 38.77, QED 0.63
Compound (SMILES): CN(Cc1cccc(O)c1)C(=O)c1ccc(-c2cccc(O)c2)s1
InChIKey: PPYYONRHNSUCHZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17beta-HSD1 using [2,4,6,7-3H]-estrone as substrate after 10 mins by radio flow detector-based HPLC analysis in presence of NADH as cofactor
Measurement: IC50 = 5449 nM (pChEMBL 5.260000228881836)
Descriptors: MW 339.42, ALogP 4.1, HBA 4, HBD 2, PSA 60.77, QED 0.75
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N(C)Cc3cccc(OC)c3)s2)cc1
InChIKey: FIAIMOMMGBSFAV-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17beta-HSD2 assessed as formation of [2,4,6,7-3H]-estrone using [2,4,6,7-3H]-estradiol as substrate after 20 mins by radio flow detector-based HPLC analysis in presence of NAD+ as cofactor
Measurement: IC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 367.47, ALogP 4.7, HBA 4, HBD 0, PSA 38.77, QED 0.63
Compound (SMILES): CN(Cc1cccc(O)c1)C(=O)c1ccc(-c2ccc(O)cc2)s1
InChIKey: QUDJNGINHHGJON-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17beta-HSD1 using [2,4,6,7-3H]-estrone as substrate after 10 mins by radio flow detector-based HPLC analysis in presence of NADH as cofactor
Measurement: IC50 = 5105 nM (pChEMBL 5.289999961853027)
Descriptors: MW 339.42, ALogP 4.1, HBA 4, HBD 2, PSA 60.77, QED 0.75
Compound (SMILES): CN(Cc1cccc(O)c1)C(=O)c1ccc(-c2ccccc2O)s1
InChIKey: VFBPLSZZYSKPBA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17beta-HSD1 using [2,4,6,7-3H]-estrone as substrate after 10 mins by radio flow detector-based HPLC analysis in presence of NADH as cofactor
Measurement: IC50 = 2982 nM (pChEMBL 5.53000020980835)
Descriptors: MW 339.42, ALogP 4.1, HBA 4, HBD 2, PSA 60.77, QED 0.75
Compound (SMILES): CN(Cc1cccc(O)c1)C(=O)c1ccc(-c2ccccc2)s1
InChIKey: DQPSAXOMCMSTLL-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17beta-HSD1 using [2,4,6,7-3H]-estrone as substrate after 10 mins by radio flow detector-based HPLC analysis in presence of NADH as cofactor
Measurement: IC50 = 3915 nM (pChEMBL 5.409999847412109)
Descriptors: MW 323.42, ALogP 4.39, HBA 3, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): COc1cccc(-c2ccc(C(=O)N(C)Cc3ccccc3)s2)c1
InChIKey: MFXMHRHXIJKRLB-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17beta-HSD1 using [2,4,6,7-3H]-estrone as substrate after 10 mins by radio flow detector-based HPLC analysis in presence of NADH as cofactor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.44, ALogP 4.7, HBA 3, HBD 0, PSA 29.54, QED 0.68
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N(C)Cc3ccccc3)s2)cc1
InChIKey: PLCGRSGFQGSTCB-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17beta-HSD1 using [2,4,6,7-3H]-estrone as substrate after 10 mins by radio flow detector-based HPLC analysis in presence of NADH as cofactor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.44, ALogP 4.7, HBA 3, HBD 0, PSA 29.54, QED 0.68
Compound (SMILES): COc1ccccc1-c1ccc(C(=O)N(C)Cc2ccccc2)s1
InChIKey: XALMDQUPYZWVQD-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17beta-HSD1 using [2,4,6,7-3H]-estrone as substrate after 10 mins by radio flow detector-based HPLC analysis in presence of NADH as cofactor
Measurement: IC50 = 55741 nM (pChEMBL 4.25)
Descriptors: MW 337.44, ALogP 4.7, HBA 3, HBD 0, PSA 29.54, QED 0.68
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc(-c2ccccc2O)s1
InChIKey: BXUPFPKMMRAMJX-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17beta-HSD1 using [2,4,6,7-3H]-estrone as substrate after 10 mins by radio flow detector-based HPLC analysis in presence of NADH as cofactor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.42, ALogP 4.39, HBA 3, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): CN(Cc1cccc(O)c1)C(=O)c1ccc(-c2ccc(C#N)cc2)s1
InChIKey: VDBQYKICFFRRDH-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17beta-HSD1 using [2,4,6,7-3H]-estrone as substrate after 10 mins by radio flow detector-based HPLC analysis in presence of NADH as cofactor
Measurement: IC50 = 43398 nM (pChEMBL 4.360000133514404)
Descriptors: MW 348.43, ALogP 4.26, HBA 4, HBD 1, PSA 64.33, QED 0.77
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N(C)Cc3cccc(O)c3)s2)cc1
InChIKey: JJLBGXUIOAUPPK-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17beta-HSD1 using [2,4,6,7-3H]-estrone as substrate after 10 mins by radio flow detector-based HPLC analysis in presence of NADH as cofactor
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 353.44, ALogP 4.4, HBA 4, HBD 1, PSA 49.77, QED 0.74
Compound (SMILES): COc1cccc(-c2ccc(C(=O)N(C)Cc3cccc(O)c3)s2)c1
InChIKey: BNKINIGCOVZHAG-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17beta-HSD1 using [2,4,6,7-3H]-estrone as substrate after 10 mins by radio flow detector-based HPLC analysis in presence of NADH as cofactor
Measurement: IC50 = 23345 nM (pChEMBL 4.630000114440918)
Descriptors: MW 353.44, ALogP 4.4, HBA 4, HBD 1, PSA 49.77, QED 0.74
Compound (SMILES): CN(Cc1cccc(O)c1)C(=O)c1ccc(-c2cccc(N(C)C)c2)s1
InChIKey: SCLYQMVZOZGIRE-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17beta-HSD1 using [2,4,6,7-3H]-estrone as substrate after 10 mins by radio flow detector-based HPLC analysis in presence of NADH as cofactor
Measurement: IC50 = 18597 nM (pChEMBL 4.730000019073486)
Descriptors: MW 366.49, ALogP 4.46, HBA 4, HBD 1, PSA 43.78, QED 0.72
Compound (SMILES): Cc1cccc(-c2ccc(C(=O)N(C)Cc3cccc(O)c3)s2)c1
InChIKey: ZZOJRUADVAFGBY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17beta-HSD1 using [2,4,6,7-3H]-estrone as substrate after 10 mins by radio flow detector-based HPLC analysis in presence of NADH as cofactor
Measurement: IC50 = 10645 nM (pChEMBL 4.96999979019165)
Descriptors: MW 337.44, ALogP 4.7, HBA 3, HBD 1, PSA 40.54, QED 0.75
Compound (SMILES): CN(Cc1cccc(O)c1)C(=O)c1ccc(-c2cccc(F)c2)s1
InChIKey: NJLPDMFCJNGUGV-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17beta-HSD1 using [2,4,6,7-3H]-estrone as substrate after 10 mins by radio flow detector-based HPLC analysis in presence of NADH as cofactor
Measurement: IC50 = 3151 nM (pChEMBL 5.5)
Descriptors: MW 341.41, ALogP 4.53, HBA 3, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): CN(Cc1cccc(O)c1)C(=O)c1ccc(-c2ccc(F)cc2)s1
InChIKey: ZTGVPPPIMGKWQG-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17beta-HSD1 using [2,4,6,7-3H]-estrone as substrate after 10 mins by radio flow detector-based HPLC analysis in presence of NADH as cofactor
Measurement: IC50 = 18040 nM (pChEMBL 4.739999771118164)
Descriptors: MW 341.41, ALogP 4.53, HBA 3, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): COc1cccc(-c2ccc(C(=O)N(C)Cc3cccc(O)c3)s2)c1F
InChIKey: VLNQSUWHVVGANO-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17beta-HSD1 using [2,4,6,7-3H]-estrone as substrate after 10 mins by radio flow detector-based HPLC analysis in presence of NADH as cofactor
Measurement: IC50 = 4452 nM (pChEMBL 5.349999904632568)
Descriptors: MW 371.43, ALogP 4.54, HBA 4, HBD 1, PSA 49.77, QED 0.72
Compound (SMILES): CN(Cc1cccc(O)c1)C(=O)c1ccc(-c2cccc(O)c2F)s1
InChIKey: PTACXVYOXGWZKS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17beta-HSD1 using [2,4,6,7-3H]-estrone as substrate after 10 mins by radio flow detector-based HPLC analysis in presence of NADH as cofactor
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 357.41, ALogP 4.24, HBA 4, HBD 2, PSA 60.77, QED 0.73
Compound (SMILES): Cn1nc(-c2cccc(O)c2)nc1-c1ccc(-c2cccc(O)c2)cc1
InChIKey: QMNADCVFUWYABD-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of 17beta-HSD2 (unknown origin)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 343.39, ALogP 4.23, HBA 5, HBD 2, PSA 71.17, QED 0.58
Compound (SMILES): CN1C(=O)C[C@@H](c2ccccc2)[C@H]1[C@H](O)c1ccc(-c2cccnc2)s1
InChIKey: GGJVIKJRBHCNKM-ORYQWCPZSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17beta-HSD2 assessed as formation of [2,4,6,7-3H]-estrone using [2,4,6,7-3H]-estradiol as substrate after 20 mins by radio flow detector-based HPLC analysis in presence of NAD+ as cofactor
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 364.47, ALogP 3.86, HBA 4, HBD 1, PSA 53.43, QED 0.76
Compound (SMILES): Cc1nc2ccccc2n2c(-c3ccccc3Cl)nnc12
InChIKey: CTBSIWZADWNGPL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin) using tritium labeled cAMP as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 294.75, ALogP 3.91, HBA 4, HBD 0, PSA 43.08, QED 0.53
Compound (SMILES): CCCC[C@H]1CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)C1=O
InChIKey: RZGMTOUZICFOSQ-JWDVHEBFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by HPLC method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 621.77, ALogP 5.19, HBA 5, HBD 3, PSA 90.9, QED 0.19
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@H](C(C)C)C2=O)c1
InChIKey: WPFRSKLWUXEGKP-JDIHBLRXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by HPLC method
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 607.74, ALogP 4.66, HBA 5, HBD 3, PSA 90.9, QED 0.23
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@H](CC(C)C)C2=O)c1
InChIKey: SNDXBLGCUUUDPP-XZLGBSMGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by HPLC method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 621.77, ALogP 5.05, HBA 5, HBD 3, PSA 90.9, QED 0.21
Compound (SMILES): COC[C@H]1CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)C1=O
InChIKey: LVFMRCNROUBZAJ-SSHYCOHZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by HPLC method
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 609.71, ALogP 3.65, HBA 6, HBD 3, PSA 100.13, QED 0.23
Compound (SMILES): CCC[C@@H](O)[C@H]1CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)C1=O
InChIKey: ZRBJRIFNTXBCRI-BWNLSPMZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by HPLC method
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 637.77, ALogP 4.16, HBA 6, HBD 4, PSA 111.13, QED 0.18
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](C)N2CC[C@@](CC3CC3)(NC(C)=O)C2=O)c1
InChIKey: PZJBTJGORPCYGH-OKDYYHMFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by HPLC method
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 586.68, ALogP 2.45, HBA 6, HBD 4, PSA 120, QED 0.27
Compound (SMILES): CCCC[C@H]1CCN([C@@H](C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)C1=O
InChIKey: RYXMQHSUQKMLQC-ZYROZYFVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by HPLC method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 531.64, ALogP 3.58, HBA 5, HBD 3, PSA 90.9, QED 0.35
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](C)N2CC[C@H](C(C)C)C2=O)c1
InChIKey: UQKUYECLNCZEAK-YSQWDHOWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by HPLC method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 517.62, ALogP 3.04, HBA 5, HBD 3, PSA 90.9, QED 0.4
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](C)N2CC[C@H](CC(C)C)C2=O)c1
InChIKey: CDPZXZPLCSENLY-OCPVPXFWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by HPLC method
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 531.64, ALogP 3.43, HBA 5, HBD 3, PSA 90.9, QED 0.37
Compound (SMILES): COC[C@H]1CCN([C@@H](C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)C1=O
InChIKey: AAAGFCUDAXPDAA-CIQZPUONSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by HPLC method
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 519.59, ALogP 2.03, HBA 6, HBD 3, PSA 100.13, QED 0.37
Compound (SMILES): CCC[C@@H](O)[C@H]1CCN([C@@H](C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)C1=O
InChIKey: YCOXCOQIJGLYOQ-VDZGFAOQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by HPLC method
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 547.64, ALogP 2.55, HBA 6, HBD 4, PSA 111.13, QED 0.29
Compound (SMILES): CC(=O)N[C@]1(CC(C)C)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3CN2)C1=O
InChIKey: JJJDOYFRIVNWHV-WUCUQKTKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by HPLC method
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 660.81, ALogP 4.22, HBA 5, HBD 4, PSA 110.77, QED 0.22
Compound (SMILES): CCC(C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3CN2)C1=O
InChIKey: XLKDNRYXYLCLKU-BJHRAMSHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by HPLC method
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 660.81, ALogP 4.22, HBA 5, HBD 4, PSA 110.77, QED 0.22
Compound (SMILES): CCCC[C@H]1CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3CN2)C1=O
InChIKey: GUUJUIXBOCRPLX-ZKZCUZKLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 603.75, ALogP 5.11, HBA 4, HBD 3, PSA 81.67, QED 0.25
Compound (SMILES): CCCC[C@H]1CCN([C@@H](C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3CN2)C1=O
InChIKey: YBPZORZQECJLAQ-MRWWSNIRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 513.63, ALogP 3.49, HBA 4, HBD 3, PSA 81.67, QED 0.45
Compound (SMILES): CCC(C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3cccc(OC)c3CN2)C1=O
InChIKey: PBXQNTXVQOUXNO-YVNOHHSUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by HPLC method
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 690.83, ALogP 4.23, HBA 6, HBD 4, PSA 120, QED 0.2
Compound (SMILES): CCCO[C@H]1CN[C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@@](CC(C)C)(NC(C)=O)C2=O)C1
InChIKey: LPZOLMFQGUDKQH-ZXWXCOCLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by HPLC method
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 656.81, ALogP 3.66, HBA 6, HBD 4, PSA 120, QED 0.22
Compound (SMILES): CCCO[C@H]1CN[C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@](NC(C)=O)(C(C)CC)C2=O)C1
InChIKey: NIJRXGKMRCWJPW-FFFUPCJUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by HPLC method
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 656.81, ALogP 3.66, HBA 6, HBD 4, PSA 120, QED 0.22
Compound (SMILES): CCCC[C@H]1CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCCC)CN2)C1=O
InChIKey: OFSQPUHXPQZHMJ-CZEWIVDSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by HPLC method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 599.76, ALogP 4.55, HBA 5, HBD 3, PSA 90.9, QED 0.26
Compound (SMILES): CCCO[C@H]1CN[C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@H](C(C)C)C2=O)C1
InChIKey: VWOLQCVVABTFAB-FNBYOJNGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by HPLC method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 585.74, ALogP 4.02, HBA 5, HBD 3, PSA 90.9, QED 0.31
Compound (SMILES): CCCO[C@H]1CN[C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@H](CC(C)C)C2=O)C1
InChIKey: HXZAKSZKAREBFC-BGLHFFMUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by HPLC method
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 599.76, ALogP 4.41, HBA 5, HBD 3, PSA 90.9, QED 0.28
Compound (SMILES): CCCO[C@H]1CN[C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@H](COC)C2=O)C1
InChIKey: XIOCYSCUCXBALF-CYARFFJQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by HPLC method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 587.71, ALogP 3.01, HBA 6, HBD 3, PSA 100.13, QED 0.3
Compound (SMILES): CCCO[C@H]1CN[C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@H]([C@H](O)CCC)C2=O)C1
InChIKey: XXIRTBPDSKEUAH-BOSRKNLLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by HPLC method
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 615.76, ALogP 3.52, HBA 6, HBD 4, PSA 111.13, QED 0.23
Compound (SMILES): CCCC[C@H]1CCN([C@@H](C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCCC)CN2)C1=O
InChIKey: NCNBQNSEYDEPDM-NNMAOJKYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by HPLC method
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 509.64, ALogP 2.94, HBA 5, HBD 3, PSA 90.9, QED 0.38
Compound (SMILES): CCCO[C@H]1CN[C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](C)N2CC[C@H](C(C)C)C2=O)C1
InChIKey: IBXXTGWKFIXDPT-IRYAZXERSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by HPLC method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 495.61, ALogP 2.4, HBA 5, HBD 3, PSA 90.9, QED 0.44
Compound (SMILES): CCCO[C@H]1CN[C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](C)N2CC[C@H](CC(C)C)C2=O)C1
InChIKey: BJPUGAOPNNOBLI-GISBNZKNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by HPLC method
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 509.64, ALogP 2.79, HBA 5, HBD 3, PSA 90.9, QED 0.4
Compound (SMILES): CCCO[C@H]1CN[C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](C)N2CC[C@H]([C@H](O)CCC)C2=O)C1
InChIKey: XCHFFXDCKJJIKQ-APIVQFLDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by HPLC method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 525.64, ALogP 1.91, HBA 6, HBD 4, PSA 111.13, QED 0.31
Compound (SMILES): CCC(C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](O)CN2)C1=O
InChIKey: LAMCTYMUFVYFER-TWRNEFRHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by HPLC method
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 614.73, ALogP 2.23, HBA 6, HBD 5, PSA 131, QED 0.24
Compound (SMILES): CCCC[C@H]1CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](O)CN2)C1=O
InChIKey: JZIFFYJEFQCCJY-NTVBGXBNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by HPLC method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 557.68, ALogP 3.12, HBA 5, HBD 4, PSA 101.9, QED 0.3
Compound (SMILES): CCC(C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@H](O)CN2)C1=O
InChIKey: LAMCTYMUFVYFER-MRWURJTPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by HPLC method
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 614.73, ALogP 2.23, HBA 6, HBD 5, PSA 131, QED 0.24
Compound (SMILES): CCCC[C@H]1CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@H](O)CN2)C1=O
InChIKey: JZIFFYJEFQCCJY-GHNNSOBRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by HPLC method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 557.68, ALogP 3.12, HBA 5, HBD 4, PSA 101.9, QED 0.3
Compound (SMILES): CCC[C@@H](O)[C@H]1CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@H](O)CN2)C1=O
InChIKey: BJLXWUUPRPJDFP-WKKCFTSASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by HPLC method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 573.68, ALogP 2.09, HBA 6, HBD 5, PSA 122.13, QED 0.25
Compound (SMILES): CCC(C)[C@@]1(NC(C)=O)CCN([C@@H](C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@H](O)CN2)C1=O
InChIKey: QPTJRBQKRLMQEY-YNVDWLBKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by HPLC method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 524.61, ALogP 0.62, HBA 6, HBD 5, PSA 131, QED 0.31
Compound (SMILES): CCCC[C@H]1CCN([C@@H](C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@H](O)CN2)C1=O
InChIKey: SREKHYYKSXMTLV-ZQKSUZJASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by HPLC method
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 467.56, ALogP 1.5, HBA 5, HBD 4, PSA 101.9, QED 0.42
Compound (SMILES): Nc1cn2cc(Br)ccc2n1
InChIKey: LAUJNLOJYLUKCP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma assessed as depletion of ATP by kinase-glo luciferase assay
Measurement: IC50 = 156000 nM (pChEMBL 3.809999942779541)
Descriptors: MW 212.05, ALogP 1.68, HBA 3, HBD 1, PSA 43.32, QED 0.72
Compound (SMILES): Cc1cc(Cl)n2ncnc2n1
InChIKey: NOIPEBKPGPZXNR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma assessed as depletion of ATP by kinase-glo luciferase assay
Measurement: IC50 > 1670000 nM (pChEMBL 2.7769999504089355)
Descriptors: MW 168.59, ALogP 1.09, HBA 4, HBD 0, PSA 43.08, QED 0.55
Compound (SMILES): CC(C)c1nn2cccnc2c1C#N
InChIKey: MKXJQLRWVGOBPL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma assessed as depletion of ATP by kinase-glo luciferase assay
Measurement: IC50 = 395000 nM (pChEMBL 3.4000000953674316)
Descriptors: MW 186.22, ALogP 1.72, HBA 4, HBD 0, PSA 53.98, QED 0.68
Compound (SMILES): Cc1nn2cccnc2c1C#N
InChIKey: WZPVLOVVCCUEDS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma assessed as depletion of ATP by kinase-glo luciferase assay
Measurement: IC50 = 773000 nM (pChEMBL 3.109999895095825)
Descriptors: MW 158.16, ALogP 0.91, HBA 4, HBD 0, PSA 53.98, QED 0.57
Compound (SMILES): CC(=O)Nc1cc2nc(C)cc(C)n2n1
InChIKey: GXCLVPUPGYTRMI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma by HTRF assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 204.23, ALogP 1.3, HBA 4, HBD 1, PSA 59.29, QED 0.76
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc3nccn3c2)S1
InChIKey: DFTCAYSTZWPWLU-YVMONPNESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma by HTRF assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 245.26, ALogP 1.66, HBA 5, HBD 1, PSA 63.47, QED 0.78
Compound (SMILES): CC(=O)Nc1cn2cc(/C=C3\SC(=O)NC3=O)ccc2n1
InChIKey: CCECKHDWHUIQQG-WTKPLQERSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma by HTRF assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 302.32, ALogP 1.62, HBA 6, HBD 2, PSA 92.57, QED 0.82
Compound (SMILES): Cc1cc(C)n2nc(N)cc2n1
InChIKey: JTTOBYJUZIFSFJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma assessed as depletion of ATP by kinase-glo luciferase assay
Measurement: IC50 = 915000 nM (pChEMBL 3.0399999618530273)
Descriptors: MW 162.2, ALogP 0.93, HBA 4, HBD 1, PSA 56.21, QED 0.63
Compound (SMILES): O=C1[C@@H](NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC=CCN1O
InChIKey: GETDIWSMCUZGCD-KRWDZBQOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length human MMP2 (amino acids 1 to 660) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 = 1599 nM (pChEMBL 5.800000190734863)
Descriptors: MW 408.86, ALogP 2.96, HBA 5, HBD 2, PSA 95.94, QED 0.59
Compound (SMILES): O=C1[C@H](NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC=CCN1O
InChIKey: GETDIWSMCUZGCD-QGZVFWFLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length human MMP2 (amino acids 1 to 660) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 408.86, ALogP 2.96, HBA 5, HBD 2, PSA 95.94, QED 0.59
Compound (SMILES): O=C1[C@H](NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCCCN1O
InChIKey: SUTULEKUSDXPBW-QGZVFWFLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length human MMP2 (amino acids 1 to 660) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 410.88, ALogP 3.18, HBA 5, HBD 2, PSA 95.94, QED 0.74
Compound (SMILES): O=C1NCC=CC[C@H]1NS(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: HVOVPPVRLMOBHI-QGZVFWFLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length human MMP2 (amino acids 1 to 660) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 392.86, ALogP 2.86, HBA 4, HBD 2, PSA 84.5, QED 0.77
Compound (SMILES): CC1=CC[C@@H](NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)C(=O)N(O)C1
InChIKey: RHVLZBAJLKIMQO-GOSISDBHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length human MMP2 (amino acids 1 to 660) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 422.89, ALogP 3.35, HBA 5, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): O=C1[C@H](NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC=C(CN2CCOCC2)CN1O
InChIKey: XAOJSOMIBKILNZ-JOCHJYFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length human MMP2 (amino acids 1 to 660) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 508, ALogP 2.66, HBA 7, HBD 2, PSA 108.41, QED 0.44
Compound (SMILES): O=C(N[C@@H]1CC=CCN(O)C1=O)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: GXKVUIPBWQPVAL-QGZVFWFLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length human MMP2 (amino acids 1 to 660) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 = 2319 nM (pChEMBL 5.630000114440918)
Descriptors: MW 372.81, ALogP 3.41, HBA 4, HBD 2, PSA 78.87, QED 0.64
Compound (SMILES): O=C1[C@H](NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)CC=CCN1O
InChIKey: RLGVFNMHAUPJOV-QGZVFWFLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length human MMP2 (amino acids 1 to 660) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 392.86, ALogP 2.83, HBA 4, HBD 2, PSA 86.71, QED 0.62
Compound (SMILES): O=C1[C@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC=CCN1O
InChIKey: QHXQILHKQUVTBK-QGZVFWFLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length human MMP2 (amino acids 1 to 660) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 374.42, ALogP 2.3, HBA 5, HBD 2, PSA 95.94, QED 0.62
Compound (SMILES): CCC(CC)NC(=O)c1cnn(-c2ccccc2)c1NS(=O)(=O)c1ccc(C)cc1
InChIKey: URRMAIUCAFIYAR-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human FPR1 in human neutrophils assessed as inhibition of fMLF-stimulated intracellular calcium mobilisation by FLIPR assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 426.54, ALogP 3.9, HBA 5, HBD 2, PSA 93.09, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2c(C(=O)NC3CCCCC3)cnn2-c2ccccc2)cc1
InChIKey: PYOYGEPMAQZLDH-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human FPR1 in human neutrophils assessed as inhibition of fMLF-stimulated intracellular calcium mobilisation by FLIPR assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 438.55, ALogP 4.04, HBA 5, HBD 2, PSA 93.09, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2c(C(=O)N(C)C3CCCCC3)cnn2-c2ccccc2)cc1
InChIKey: UWZXZCXGFBCFFV-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human FPR1 in human neutrophils assessed as inhibition of fMLF-stimulated intracellular calcium mobilisation by FLIPR assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 452.58, ALogP 4.39, HBA 5, HBD 1, PSA 84.3, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2c(C(=O)NCc3ccccc3)cnn2-c2ccccc2)cc1
InChIKey: SRQAUOYUAKGJIN-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human FPR1 in human neutrophils assessed as inhibition of fMLF-stimulated intracellular calcium mobilisation by FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 446.53, ALogP 3.91, HBA 5, HBD 2, PSA 93.09, QED 0.45