lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CNC(=O)C4=C(O)[C@@H](N(C)C)[C@@H]5[C@@H](O)[C@H]6C(=C(O)[C@]5(O)C4=O)C(=O)c4c(O)cccc4[C@@]6(C)O)CC3)cc21
InChIKey: ZVMIWJLWWYJUKH-XJPLQMONSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 791.79, ALogP 0.34, HBA 15, HBD 8, PSA 253.64, QED 0.15
Compound (SMILES): CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12
InChIKey: KKARDAXEDIBKSP-DWSCTRPLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 803.8, ALogP 0.65, HBA 15, HBD 8, PSA 253.64, QED 0.15
Compound (SMILES): COc1c(N2CCN(CNC(=O)C3=C(O)[C@@H](N(C)C)[C@@H]4[C@@H](O)[C@H]5C(=C(O)[C@]4(O)C3=O)C(=O)c3c(O)cccc3[C@@]5(C)O)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIKey: NZCZGQWRMKLAHD-UNDNFZOWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 847.85, ALogP 1.05, HBA 16, HBD 8, PSA 262.87, QED 0.15
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CNC(=O)C4=C(O)[C@@H](N(C)C)[C@@H]5C[C@@H]6Cc7c(N(C)C)ccc(O)c7C(=O)C6=C(O)[C@]5(O)C4=O)C(C)C3)c(F)c21
InChIKey: NLLMQJKQOARWEN-AVTIXVTQSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 820.85, ALogP 2.3, HBA 14, HBD 6, PSA 216.42, QED 0.18
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CCCCNC(=O)CC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC1=O
InChIKey: RDOFKMDVEDQFIJ-WQSAXVMWSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from NPY1 receptor expressed in human SK-N-MC cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1698.96
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.O=P(O)(O)O
InChIKey: IQFYVLUXQXSJJN-SBSPUUFOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP-4 expressed in HEK293 cells using H-Gly-Pro-AMC as substrate measured over 15 mins by fluorescence analysis
Measurement: IC50 = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 407.32, ALogP 2.02, HBA 5, HBD 1, PSA 77.04, QED 0.62
Compound (SMILES): N#Cc1ccc(Nc2c(Nc3ccccc3Br)c(=O)c2=O)c(O)c1
InChIKey: MMLYUYVMWHQPCZ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in CHO cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 384.19, ALogP 3.11, HBA 6, HBD 3, PSA 102.22, QED 0.47
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12
InChIKey: ODBRNZZJSYPIDI-VJXVFPJBSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 448.38, ALogP -0.2, HBA 11, HBD 8, PSA 201.28, QED 0.25
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1O)Nc1ccccc1Br
InChIKey: MQBZVUNNWUIPMK-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Antagonist activity at CXCR1 assessed as inhibition of CXCL8 binding by cell based assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 352.14, ALogP 3.71, HBA 4, HBD 3, PSA 104.5, QED 0.44
Compound (SMILES): Cc1cnc(-c2ccccc2)nc1N(C)CCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: QFZLLDMULSULLN-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by FRET assay
Measurement: EC50 = 6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 431.54, ALogP 4.86, HBA 5, HBD 1, PSA 75.55, QED 0.49
Compound (SMILES): Cc1ccc(-c2ncc(C)c(N(C)CCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)cc1
InChIKey: PRKXZISKHHPILQ-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by FRET assay
Measurement: EC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 445.56, ALogP 5.17, HBA 5, HBD 1, PSA 75.55, QED 0.46
Compound (SMILES): CCc1ccc(-c2ncc(C)c(N(C)CCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)cc1
InChIKey: CEZQCSLTMJJXSS-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at PPARgamma in mouse 3T3-L1 cells by IRBA
Measurement: EC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 459.59, ALogP 5.42, HBA 5, HBD 1, PSA 75.55, QED 0.41
Compound (SMILES): Cc1cnc(-c2ccc(C(C)C)cc2)nc1N(C)CCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: VAXBUDASTPYURF-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activity at human PPARdelta expressed in CV1 cells by GAL4 transactivation assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 473.62, ALogP 5.99, HBA 5, HBD 1, PSA 75.55, QED 0.36
Compound (SMILES): Cc1cnc(-c2ccc(C(C)(C)C)cc2)nc1N(C)CCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: YYSQBOCFMKFZAV-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by FRET assay
Measurement: EC50 = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 487.64, ALogP 6.16, HBA 5, HBD 1, PSA 75.55, QED 0.36
Compound (SMILES): CCOc1ccc(-c2ncc(C)c(N(C)CCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)cc1
InChIKey: GLJDOZSNOHZJFG-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by FRET assay
Measurement: EC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 475.59, ALogP 5.26, HBA 6, HBD 1, PSA 84.78, QED 0.38
Compound (SMILES): COc1ccc(-c2ncc(C)c(N(C)CCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)cc1
InChIKey: OUUVNVUJVNTOHQ-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by FRET assay
Measurement: EC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 461.56, ALogP 4.87, HBA 6, HBD 1, PSA 84.78, QED 0.43
Compound (SMILES): CC(=O)c1ccc(-c2ncc(C)c(N(C)CCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)cc1
InChIKey: FDRDRHHYFPKVJS-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by FRET assay
Measurement: EC50 = 6550 nM (pChEMBL 5.179999828338623)
Descriptors: MW 473.57, ALogP 5.06, HBA 6, HBD 1, PSA 92.62, QED 0.32
Compound (SMILES): Cc1cnc(-c2ccc(F)cc2)nc1N(C)CCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: ZJRKXDLXAHFGLW-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by FRET assay
Measurement: EC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 449.53, ALogP 5, HBA 5, HBD 1, PSA 75.55, QED 0.46
Compound (SMILES): Cc1cnc(-c2ccc(Cl)cc2)nc1N(C)CCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: FOAUKKBPDSSNHX-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by FRET assay
Measurement: EC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 465.98, ALogP 5.52, HBA 5, HBD 1, PSA 75.55, QED 0.42
Compound (SMILES): O=C([C@H](O)c1ccccc1Cl)N1CCN(c2ccc3[nH]ncc3c2)CC1
InChIKey: RRMIJFINKILIRL-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 370.84, ALogP 2.6, HBA 4, HBD 2, PSA 72.46, QED 0.74
Compound (SMILES): O=C([C@H](O)c1cccc(Cl)c1)N1CCN(c2ccc3[nH]ncc3c2)CC1
InChIKey: MRGGOQVTDADSFB-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 370.84, ALogP 2.6, HBA 4, HBD 2, PSA 72.46, QED 0.74
Compound (SMILES): O=C(C(O)c1ccc(Cl)cc1)N1CCN(c2ccc3[nH]ncc3c2)CC1
InChIKey: SXIQBPDOSGYNFP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 370.84, ALogP 2.6, HBA 4, HBD 2, PSA 72.46, QED 0.74
Compound (SMILES): Cc1cccc(-c2ncc(C)c(N(C)CCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)c1
InChIKey: GLYPZQJNVATZPQ-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by FRET assay
Measurement: EC50 = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 445.56, ALogP 5.17, HBA 5, HBD 1, PSA 75.55, QED 0.46
Compound (SMILES): CCOc1cccc(-c2ncc(C)c(N(C)CCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)c1
InChIKey: VFJSMSWYOCOPEN-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by FRET assay
Measurement: EC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 475.59, ALogP 5.26, HBA 6, HBD 1, PSA 84.78, QED 0.38
Compound (SMILES): CC(C)[C@@H](O)C(=O)N1CCN(c2ccc3[nH]ncc3c2)CC1
InChIKey: QTKVIRZNRGRMSC-OAHLLOKOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 302.38, ALogP 1.23, HBA 4, HBD 2, PSA 72.46, QED 0.89
Compound (SMILES): Cc1cnc(-c2cccc(Cl)c2)nc1N(C)CCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: TUWNDYSPVJIUPH-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by FRET assay
Measurement: EC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 465.98, ALogP 5.52, HBA 5, HBD 1, PSA 75.55, QED 0.42
Compound (SMILES): O=C([C@H](O)c1ccccc1)N1CCN(c2ccc3[nH]ncc3c2)CC1
InChIKey: LDDVFORMTQHFKD-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 336.39, ALogP 1.95, HBA 4, HBD 2, PSA 72.46, QED 0.77
Compound (SMILES): O=C(C(O)c1ccc(Br)cc1)N1CCN(c2ccc3[nH]ncc3c2)CC1
InChIKey: XWMMNGXDPDSMBN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 415.29, ALogP 2.71, HBA 4, HBD 2, PSA 72.46, QED 0.69
Compound (SMILES): CCc1ccc(-c2nccc(N(C)CCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)cc1
InChIKey: BESRZLMEODTHCH-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by FRET assay
Measurement: EC50 = 565 nM (pChEMBL 6.25)
Descriptors: MW 445.56, ALogP 5.12, HBA 5, HBD 1, PSA 75.55, QED 0.44
Compound (SMILES): O=C([C@@H]1Cc2ccccc2CN1)N1CCN(c2ccc3[nH]ncc3c2)CC1
InChIKey: SWSPTEWZUSYXHL-FQEVSTJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 361.45, ALogP 1.93, HBA 4, HBD 2, PSA 64.26, QED 0.73
Compound (SMILES): CCc1ccc(-c2ncc(F)c(N(C)CCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)cc1
InChIKey: FNNZTVNFLDAFQT-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by FRET assay
Measurement: EC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 463.55, ALogP 5.25, HBA 5, HBD 1, PSA 75.55, QED 0.41
Compound (SMILES): CCc1ccc(-c2ncc(CC)c(N(C)CCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)cc1
InChIKey: NVYFLRDURLXFRQ-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by FRET assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 473.62, ALogP 5.68, HBA 5, HBD 1, PSA 75.55, QED 0.36
Compound (SMILES): N[C@@H](C(=O)N1CCN(c2ccc3[nH]ncc3c2)CC1)c1ccccc1
InChIKey: VHOKSFYGSMXMTN-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 335.41, ALogP 1.91, HBA 4, HBD 2, PSA 78.25, QED 0.77
Compound (SMILES): CCc1ccc(-c2nc(C)cc(N(C)CCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)cc1
InChIKey: VWFWVFILCXWTPJ-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by FRET assay
Measurement: EC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 459.59, ALogP 5.42, HBA 5, HBD 1, PSA 75.55, QED 0.41
Compound (SMILES): NC(C(=O)N1CCN(c2ccc3[nH]ncc3c2)CC1)c1ccc(Cl)cc1
InChIKey: GFJJIBKQWYQEJL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 369.86, ALogP 2.56, HBA 4, HBD 2, PSA 78.25, QED 0.74
Compound (SMILES): NC(C(=O)N1CCN(c2ccc3[nH]ncc3c2)CC1)c1cccc(Cl)c1
InChIKey: VVJKDHDXWRSOBK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 369.86, ALogP 2.56, HBA 4, HBD 2, PSA 78.25, QED 0.74
Compound (SMILES): N[C@H](Cc1ccccc1)C(=O)N1CCN(c2ccc3[nH]ncc3c2)CC1
InChIKey: VBZRXOXVUUYQOV-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 349.44, ALogP 1.78, HBA 4, HBD 2, PSA 78.25, QED 0.75
Compound (SMILES): C[C@@H](N)C(=O)N1CCN(c2ccc3[nH]ncc3c2)CC1
InChIKey: XSNHZCBRIHYDIF-SNVBAGLBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 273.34, ALogP 0.56, HBA 4, HBD 2, PSA 78.25, QED 0.84
Compound (SMILES): NC(C(=O)N1CCN(c2ccc3[nH]ncc3c2)CC1)c1ccc(Br)cc1
InChIKey: RTOURUVDFOKSFN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 414.31, ALogP 2.67, HBA 4, HBD 2, PSA 78.25, QED 0.69
Compound (SMILES): CCc1csc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)nc2)n1
InChIKey: NDSVGELSLGUYIY-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by FRET assay
Measurement: EC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 438.55, ALogP 5.12, HBA 6, HBD 1, PSA 81.54, QED 0.44
Compound (SMILES): Cc1nc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)nc2)sc1C
InChIKey: INSJDULTKROYCO-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by FRET assay
Measurement: EC50 = 6780 nM (pChEMBL 5.170000076293945)
Descriptors: MW 438.55, ALogP 5.17, HBA 6, HBD 1, PSA 81.54, QED 0.46
Compound (SMILES): C[C@H](O)C(=O)N1CCC(Nc2ccc3[nH]ncc3c2)CC1
InChIKey: AJJCOMDYWQVLKY-JTQLQIEISA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 288.35, ALogP 1.35, HBA 4, HBD 3, PSA 81.25, QED 0.8
Compound (SMILES): CC(=O)c1sc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)nc2)nc1C
InChIKey: VZQYLUXYBCRPJQ-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by FRET assay
Measurement: EC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 466.56, ALogP 5.07, HBA 7, HBD 1, PSA 98.61, QED 0.33
Compound (SMILES): O=C([C@H](O)c1ccccc1)N1CCC(Nc2ccc3[nH]ncc3c2)CC1
InChIKey: AEBNQBMNALVGPB-LJQANCHMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 350.42, ALogP 2.7, HBA 4, HBD 3, PSA 81.25, QED 0.68
Compound (SMILES): CCOc1csc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)nc2)n1
InChIKey: BPSPMBKTTWGBIA-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by FRET assay
Measurement: EC50 = 807 nM (pChEMBL 6.090000152587891)
Descriptors: MW 454.55, ALogP 4.96, HBA 7, HBD 1, PSA 90.77, QED 0.41
Compound (SMILES): O=C([C@@H](O)c1ccccc1Cl)N1CCC(Nc2ccc3[nH]ncc3c2)CC1
InChIKey: JISHTAQRIKFVMS-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 384.87, ALogP 3.35, HBA 4, HBD 3, PSA 81.25, QED 0.64
Compound (SMILES): O=C([C@@H](O)c1cccc(Cl)c1)N1CCC(Nc2ccc3[nH]ncc3c2)CC1
InChIKey: CRKXVRDQRQDSOG-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 384.87, ALogP 3.35, HBA 4, HBD 3, PSA 81.25, QED 0.64
Compound (SMILES): O=C(C(O)c1ccc(Br)cc1)N1CCC(Nc2ccc3[nH]ncc3c2)CC1
InChIKey: NQYWUAZXGFMIIN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 429.32, ALogP 3.46, HBA 4, HBD 3, PSA 81.25, QED 0.59
Compound (SMILES): C[C@H](N)C(=O)N1CCC(Nc2ccc3[nH]ncc3c2)CC1
InChIKey: FUWYDCSEHWKYSH-JTQLQIEISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.37, ALogP 1.31, HBA 4, HBD 3, PSA 87.04, QED 0.79
Compound (SMILES): N[C@H](C(=O)N1CCC(Nc2ccc3[nH]ncc3c2)CC1)c1ccccc1
InChIKey: AGVLKBKXJWTFQT-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 349.44, ALogP 2.67, HBA 4, HBD 3, PSA 87.04, QED 0.68
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)N1CCC(Nc2ccc3[nH]ncc3c2)CC1
InChIKey: NVABFHSNHQWIJY-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 363.46, ALogP 2.54, HBA 4, HBD 3, PSA 87.04, QED 0.65
Compound (SMILES): NC(C(=O)N1CCC(Nc2ccc3[nH]ncc3c2)CC1)c1cccc(Cl)c1
InChIKey: IRCMQFHWDQBWEZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 383.88, ALogP 3.32, HBA 4, HBD 3, PSA 87.04, QED 0.64
Compound (SMILES): NC(C(=O)N1CCC(Nc2ccc3[nH]ncc3c2)CC1)c1ccc(Br)cc1
InChIKey: LBKUIYUPKQWTEX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 428.33, ALogP 3.43, HBA 4, HBD 3, PSA 87.04, QED 0.59
Compound (SMILES): Nc1nc2c(cnn2CCN2CCN(c3ccccc3)CC2)c2nc(-c3ccco3)nn12
InChIKey: WFWHDQGOIJIVSG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonistic Activity (IC50) of Compounds Against A2A Receptor: The IC50 (nM) values of the example compound HZ10126 and several reference compounds against the rat A2A receptor were measured in an in vitro assay, and the results are shown in Table 2. To be specific, each test compound was added to a 384-well plate Opti-Plate (PerkinElmer, 6007290) at a preset concentration and the wells were sealed with a sealing film. A 20 U A2A membrane (human adenosine A2A receptor membrane, PerkinElmer, RBHA2AM400UA) was added to 1 ml Assay Buffer (50 mM Tris-HCl, pH 7.4, 10 mM MgCl2, 1 mM EDTA, 1 μg/ml adenosine deaminase (Diazyme), 4° C.) to a final concentration of 25 nM, of which 50 μl was taken and added to the Opti-plate and incubated at 25° C. for 90 min. 100 μl of a 0.5% PEI solution was added to a UNIFILTER-96 GF/B filter plate (PerkinElmer, 6005177) to soak the filter plate at 4° C. for 90 min, and each well was washed twice with 500 μl Washing Buffer (50 mM Tris-HCl, pH 7.4, 154 mM NaCl). The mixture in the Opti-plate was transferred to the UNIFILTER-96 GF/B filter plate, which was then washed 9 times with Washing Buffer (500 μl/well), and incubated at 55° C. for 10 min. 40 μl ULTIMA GOLD scintillation liquid (PerkinElmer, 77-16061) was added to each well, and the CPM (count per minute) value was read with TopCount (PerkinElmer, NTX). A series of concentrations were established for each compound and the CPM values were plotted versus the concentrations. IC50 values were calculated from the curve obtained. The reference compound is (3H)-CGS 21680, 250 μCi (30.7 Ci/mM) (PerkinElmer, NET1021).
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 429.49, ALogP 2.14, HBA 10, HBD 1, PSA 106.54, QED 0.45
Compound (SMILES): CC(C)C1CCCN1C[C@@H](O)CNS(=O)(=O)c1cccc2ccccc12
InChIKey: HGEFPGVVQSTWMX-KKFHFHRHSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake in human GlyT1c expressed in HEK293 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 376.52, ALogP 2.6, HBA 4, HBD 2, PSA 69.64, QED 0.78
Compound (SMILES): CC(C)(C)C1CCCN1C[C@@H](O)CNS(=O)(=O)c1cccc2ccccc12
InChIKey: DCEXLYUJIXLNHO-DIMJTDRSSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake in human GlyT1c expressed in HEK293 cells
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.55, ALogP 2.99, HBA 4, HBD 2, PSA 69.64, QED 0.8
Compound (SMILES): O=S(=O)(NC[C@H](O)CN1CCCC1C1CC1)c1cccc2ccccc12
InChIKey: JMVRBNGGLNYRTP-KKFHFHRHSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake in human GlyT1c expressed in HEK293 cells
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 374.51, ALogP 2.35, HBA 4, HBD 2, PSA 69.64, QED 0.78
Compound (SMILES): O=c1c2ccccc2ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: VNYFQXUDSXOXNV-HKUMRIAESA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Agonist activity at human cloned P2Y1 receptor expressed in human 1321N1 by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 517.21, ALogP -0.04, HBA 11, HBD 6, PSA 231.51, QED 0.25
Compound (SMILES): O=c1c2cc(F)ccc2ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: PWMTWCIWTNGYAD-HKUMRIAESA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human cloned P2Y4 receptor expressed in human 1321N1 by FLIPR assay
Measurement: EC50 = 3583 nM (pChEMBL 5.449999809265137)
Descriptors: MW 535.2, ALogP 0.1, HBA 11, HBD 6, PSA 231.51, QED 0.25
Compound (SMILES): O=c1c2cc(Cl)ccc2ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: OIBMBKVCJFCFMA-HKUMRIAESA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Agonist activity at human cloned P2Y1 receptor expressed in human 1321N1 by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 551.66, ALogP 0.62, HBA 11, HBD 6, PSA 231.51, QED 0.25
Compound (SMILES): CCC1CCCN1C[C@@H](O)CNS(=O)(=O)c1cccc2ccccc12
InChIKey: VQLFBCKOXXZMFC-DJNXLDHESA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake in human GlyT1c expressed in HEK293 cells
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 362.5, ALogP 2.35, HBA 4, HBD 2, PSA 69.64, QED 0.79
Compound (SMILES): O=c1c2cc(F)c(F)cc2ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: UVFKSFDIWKHRJL-HKUMRIAESA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Agonist activity at human cloned P2Y1 receptor expressed in human 1321N1 by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 553.19, ALogP 0.24, HBA 11, HBD 6, PSA 231.51, QED 0.24
Compound (SMILES): CSc1cc2ccn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)c2cc1F
InChIKey: PIOIJNXBHLURIU-BPGGGUHBSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Agonist activity at human cloned P2Y1 receptor expressed in human 1321N1 by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 581.3, ALogP 0.82, HBA 12, HBD 6, PSA 231.51, QED 0.18
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: JPNWHMPVXHYIKN-NCOIDOBVSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 710.33, ALogP -4.31, HBA 19, HBD 9, PSA 357.92, QED 0.09
Compound (SMILES): CC(C)CC1CCCN1C[C@@H](O)CNS(=O)(=O)c1cccc2ccccc12
InChIKey: OKVHTTCXTTYJSU-GGYWPGCISA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake in human GlyT1c expressed in HEK293 cells
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 390.55, ALogP 2.99, HBA 4, HBD 2, PSA 69.64, QED 0.73
Compound (SMILES): COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIKey: DTYWJKSSUANMHD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 after 45 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 503.57, ALogP 2.16, HBA 12, HBD 1, PSA 125, QED 0.3
Compound (SMILES): CC1=CCC[C@H]2[C@](C)(Cc3cc(O)cc(Sc4ccccc4C(=O)O)c3O)[C@@H](C)CC[C@]12C
InChIKey: PXYOTUPOITWOPU-JWNPUDRZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate incubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 15140 nM (pChEMBL 4.820000171661377)
Descriptors: MW 466.64, ALogP 7.29, HBA 4, HBD 3, PSA 77.76, QED 0.32
Compound (SMILES): CC(C)C1CCCCN1C[C@@H](O)CNS(=O)(=O)c1cccc2ccccc12
InChIKey: LRAZVNRECMJRGW-LROBGIAVSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake in human GlyT1c expressed in HEK293 cells
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 390.55, ALogP 2.99, HBA 4, HBD 2, PSA 69.64, QED 0.76
Compound (SMILES): CC(CCc1ccccc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: NCOBQWNOGVZBLA-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from full length human recombinant ERbeta after 3 hrs by scintillation proximity assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 382.51, ALogP 5.51, HBA 1, HBD 2, PSA 44.89, QED 0.43
Compound (SMILES): CC(CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: APLJSSOXDWUNGV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from full length human recombinant ERbeta after 3 hrs by scintillation proximity assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 398.51, ALogP 5.22, HBA 2, HBD 3, PSA 65.12, QED 0.4
Compound (SMILES): C[C@@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: APLJSSOXDWUNGV-SFHVURJKSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from full length human recombinant ERbeta after 3 hrs by scintillation proximity assay
Measurement: IC50 = 1582 nM (pChEMBL 5.800000190734863)
Descriptors: MW 398.51, ALogP 5.22, HBA 2, HBD 3, PSA 65.12, QED 0.4
Compound (SMILES): O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](c2nc3ccccc3s2)[C@H](O)[C@@H]1O
InChIKey: CIAGCYTVMPWBBD-QCNRFFRDSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Agonist activity at human cloned P2Y1 receptor expressed in human 1321N1 by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 507.24, ALogP 0.8, HBA 11, HBD 6, PSA 222.4, QED 0.27
Compound (SMILES): C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: APLJSSOXDWUNGV-GOSISDBHSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from full length human recombinant ERbeta after 3 hrs by scintillation proximity assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 398.51, ALogP 5.22, HBA 2, HBD 3, PSA 65.12, QED 0.4
Compound (SMILES): O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](c2nc3c(F)cc(Cl)cc3s2)[C@H](O)[C@@H]1O
InChIKey: NZDFJQYCJSIIQR-FOBYXSAKSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Agonist activity at human cloned P2Y1 receptor expressed in human 1321N1 by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 559.68, ALogP 1.59, HBA 11, HBD 6, PSA 222.4, QED 0.25
Compound (SMILES): C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2cccc(OCCN3CCCCC3)c12
InChIKey: RFQUPEWTNAMUKD-XMMPIXPASA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from full length human recombinant ERbeta after 3 hrs by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.69, ALogP 6.09, HBA 4, HBD 3, PSA 77.59, QED 0.22
Compound (SMILES): C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2ccc(OCCN3CCCCC3)cc12
InChIKey: QCKGPLDJMIKRJD-XMMPIXPASA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from full length human recombinant ERbeta after 3 hrs by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.69, ALogP 6.09, HBA 4, HBD 3, PSA 77.59, QED 0.22
Compound (SMILES): O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](c2nc3cc(C(F)(F)F)ccc3s2)[C@H](O)[C@@H]1O
InChIKey: JWOOVSDBHPDOSN-QCNRFFRDSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Agonist activity at human cloned P2Y1 receptor expressed in human 1321N1 by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 575.24, ALogP 1.82, HBA 11, HBD 6, PSA 222.4, QED 0.25
Compound (SMILES): C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2ccc(OCCCN3CCCCC3)cc12
InChIKey: LZNOESOAXCKWKO-RUZDIDTESA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from full length human recombinant ERbeta after 3 hrs by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 539.72, ALogP 6.48, HBA 4, HBD 3, PSA 77.59, QED 0.18
Compound (SMILES): C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2ccc(OCCCCN3CCCCC3)cc12
InChIKey: VFLIQNMALJTWPU-AREMUKBSSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from full length human recombinant ERbeta after 3 hrs by scintillation proximity assay
Measurement: IC50 = 5594 nM (pChEMBL 5.25)
Descriptors: MW 553.75, ALogP 6.87, HBA 4, HBD 3, PSA 77.59, QED 0.16
Compound (SMILES): C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2ccc(OCCCCCN3CCCCC3)cc12
InChIKey: IXHKQKNNYNMMIN-HHHXNRCGSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from full length human recombinant ERbeta after 3 hrs by scintillation proximity assay
Measurement: IC50 = 2954 nM (pChEMBL 5.53000020980835)
Descriptors: MW 567.77, ALogP 7.26, HBA 4, HBD 3, PSA 77.59, QED 0.14
Compound (SMILES): C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2cc(OCCN3CCCCC3)ccc12
InChIKey: FACGWONUFWMXPN-XMMPIXPASA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from full length human recombinant ERbeta after 3 hrs by scintillation proximity assay
Measurement: IC50 = 1231 nM (pChEMBL 5.909999847412109)
Descriptors: MW 525.69, ALogP 6.09, HBA 4, HBD 3, PSA 77.59, QED 0.22
Compound (SMILES): C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2cc(OCCCN3CCCCC3)ccc12
InChIKey: XOFSATVVFHWQNG-RUZDIDTESA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from full length human recombinant ERbeta after 3 hrs by scintillation proximity assay
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 539.72, ALogP 6.48, HBA 4, HBD 3, PSA 77.59, QED 0.18
Compound (SMILES): C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2cc(OCCCCN3CCCCC3)ccc12
InChIKey: QJGKUEMYSWNJBT-AREMUKBSSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from full length human recombinant ERbeta after 3 hrs by scintillation proximity assay
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 553.75, ALogP 6.87, HBA 4, HBD 3, PSA 77.59, QED 0.16
Compound (SMILES): C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2cc(OCCN3CCCC3)ccc12
InChIKey: PACSUZYMICPEQW-HSZRJFAPSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from full length human recombinant ERbeta after 3 hrs by scintillation proximity assay
Measurement: IC50 = 4749 nM (pChEMBL 5.320000171661377)
Descriptors: MW 511.67, ALogP 5.7, HBA 4, HBD 3, PSA 77.59, QED 0.24
Compound (SMILES): C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2cc(OCCCN3CCCC3)ccc12
InChIKey: NANWLMQFBRPPCQ-XMMPIXPASA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from full length human recombinant ERbeta after 3 hrs by scintillation proximity assay
Measurement: IC50 = 2653 nM (pChEMBL 5.579999923706055)
Descriptors: MW 525.69, ALogP 6.09, HBA 4, HBD 3, PSA 77.59, QED 0.2
Compound (SMILES): C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2c(OCCN3CCCCC3)cccc12
InChIKey: KQDKIAODLBHRJT-XMMPIXPASA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from full length human recombinant ERbeta after 3 hrs by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.69, ALogP 6.09, HBA 4, HBD 3, PSA 77.59, QED 0.22
Compound (SMILES): C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2c(OCCCN3CCCCC3)cccc12
InChIKey: RCNYNSOKMPDQDD-RUZDIDTESA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from full length human recombinant ERbeta after 3 hrs by scintillation proximity assay
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 539.72, ALogP 6.48, HBA 4, HBD 3, PSA 77.59, QED 0.18
Compound (SMILES): C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2c(OCCCCN3CCCCC3)cccc12
InChIKey: ZQPYFQRYEPGWRH-AREMUKBSSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from full length human recombinant ERbeta after 3 hrs by scintillation proximity assay
Measurement: IC50 = 3688 nM (pChEMBL 5.429999828338623)
Descriptors: MW 553.75, ALogP 6.87, HBA 4, HBD 3, PSA 77.59, QED 0.16
Compound (SMILES): C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2c(OCCCCCN3CCCCC3)cccc12
InChIKey: MLYRZMZPCCPFGX-HHHXNRCGSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from full length human recombinant ERbeta after 3 hrs by scintillation proximity assay
Measurement: IC50 = 2338 nM (pChEMBL 5.630000114440918)
Descriptors: MW 567.77, ALogP 7.26, HBA 4, HBD 3, PSA 77.59, QED 0.14
Compound (SMILES): C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)n(Cc2ccc(OCCN3CCCCC3)cc2)c2ccccc12
InChIKey: TYMRGXPQAWWLJN-SSEXGKCCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from full length human recombinant ERbeta after 3 hrs by scintillation proximity assay
Measurement: IC50 = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 615.82, ALogP 7.61, HBA 5, HBD 2, PSA 66.73, QED 0.14
Compound (SMILES): C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)n(C(=O)c2ccc(OCCN3CCCCC3)cc2)c2ccccc12
InChIKey: OSAJOJOSELCPNF-GDLZYMKVSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from full length human recombinant ERbeta after 3 hrs by scintillation proximity assay
Measurement: IC50 = 2236 nM (pChEMBL 5.650000095367432)
Descriptors: MW 629.8, ALogP 7.25, HBA 6, HBD 2, PSA 83.8, QED 0.15
Compound (SMILES): C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)n(Cc2ccc(OCCCN3CCCCC3)cc2)c2ccccc12
InChIKey: DMVLBCHMRVTYOT-WJOKGBTCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from full length human recombinant ERbeta after 3 hrs by scintillation proximity assay
Measurement: IC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 629.84, ALogP 8, HBA 5, HBD 2, PSA 66.73, QED 0.12
Compound (SMILES): C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)n(Cc2ccc(OCCCCN3CCCCC3)cc2)c2ccccc12
InChIKey: ISGIZFSPEHYUGG-JGCGQSQUSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from full length human recombinant ERbeta after 3 hrs by scintillation proximity assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 643.87, ALogP 8.39, HBA 5, HBD 2, PSA 66.73, QED 0.11
Compound (SMILES): Cc1c([C@H](C)NC(=O)Cc2c(-c3ccccc3)[nH]c3ccccc23)n(Cc2ccc(OCCN3CC[C@H](C)C3)cc2)c2ccc(O)cc12
InChIKey: KDVOMBYVUBSMGG-YTMVLYRLSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from full length human recombinant ERbeta after 3 hrs by scintillation proximity assay
Measurement: IC50 = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 640.83, ALogP 7.99, HBA 5, HBD 3, PSA 82.52, QED 0.13
Compound (SMILES): Cc1c([C@H](C)NC(=O)Cc2c(-c3ccccc3)[nH]c3ccccc23)n(Cc2ccc(OCCN3CCCCC3)cc2)c2ccc(O)cc12
InChIKey: GEKOXTKXWRGFMQ-LJAQVGFWSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from full length human recombinant ERbeta after 3 hrs by scintillation proximity assay
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 640.83, ALogP 8.14, HBA 5, HBD 3, PSA 82.52, QED 0.13
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: RYFSQVRNVFCETF-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: Ki > 4950 nM (pChEMBL 5.304999828338623)
Descriptors: MW 446.46, ALogP 2.22, HBA 6, HBD 3, PSA 126.49, QED 0.5
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(C)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: VXTCOPDBGATGEE-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.44, ALogP 1.98, HBA 6, HBD 3, PSA 126.49, QED 0.53
Compound (SMILES): CCC1(CNC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C(=O)NC(=O)NC1=O
InChIKey: OTYPWJTWIVTSCQ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 460.49, ALogP 2.61, HBA 6, HBD 3, PSA 126.49, QED 0.47
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(Cc4ccccc4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: ZVQXOBXYAOIXSK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 522.56, ALogP 3.45, HBA 6, HBD 3, PSA 126.49, QED 0.3
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C(C)C)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: NRIFANAMCHKQRL-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 474.52, ALogP 2.86, HBA 6, HBD 3, PSA 126.49, QED 0.45
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(NC(=O)OC(C)(C)C)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: CLZKGFRECSRANT-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 547.57, ALogP 2.48, HBA 8, HBD 4, PSA 164.82, QED 0.33
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C4CCNCC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: NOXUFSHDRYQLKO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 515.57, ALogP 2.2, HBA 7, HBD 4, PSA 138.52, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C4CCN(C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: WUUXXJBNJKDVJH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 529.6, ALogP 2.55, HBA 7, HBD 3, PSA 129.73, QED 0.4
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C4CCN(C(C)C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: FLELGRFHQSJQFR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 557.65, ALogP 3.32, HBA 7, HBD 3, PSA 129.73, QED 0.36
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C4CCN(C5CCOCC5)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: JAJGEGVZSPWXRV-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 599.69, ALogP 3.1, HBA 8, HBD 3, PSA 138.96, QED 0.34
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C4CCN(S(C)(=O)=O)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: ZRAQZYQKZITEAG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 593.66, ALogP 1.88, HBA 8, HBD 3, PSA 163.87, QED 0.33
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C4CCN(C(=O)C(C)(C)C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: WFZMQTYFKFRTGC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 599.69, ALogP 3.49, HBA 7, HBD 3, PSA 146.8, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C4CCN(C(=O)OC(C)(C)C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: RKUJFFMHPNCFGS-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 615.69, ALogP 3.85, HBA 8, HBD 3, PSA 156.03, QED 0.34
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(N4CCN(C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: QQRACKPWBYRJJI-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 530.59, ALogP 1.2, HBA 8, HBD 3, PSA 132.97, QED 0.39
Compound (SMILES): C#CCN1CCN(C2(CNC(=O)c3ccc(OCc4cc(C)nc5ccccc45)cc3)C(=O)NC(=O)NC2=O)CC1
InChIKey: MCRBDLJEZXPESB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 554.61, ALogP 1.21, HBA 8, HBD 3, PSA 132.97, QED 0.28
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(N4CCN(Cc5ccccc5)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: MXSTVAAIMVPNIF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 606.68, ALogP 2.77, HBA 8, HBD 3, PSA 132.97, QED 0.25
Compound (SMILES): Cc1cc(CC(C)C(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1
InChIKey: LCSZAZVGIKVASD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [35S]GTP-gamma-S from human S1P3 receptor expressed in CHO cells
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 448.44, ALogP 5.78, HBA 5, HBD 1, PSA 85.45, QED 0.49
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(N4CCN(C(C)C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: NIJRSBKAMIDLFF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 558.64, ALogP 1.98, HBA 8, HBD 3, PSA 132.97, QED 0.36
Compound (SMILES): Cc1cc(C(C)CC(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1
InChIKey: NPYHQSNOTFSWLT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [35S]GTP-gamma-S from human S1P3 receptor expressed in CHO cells
Measurement: EC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 448.44, ALogP 6.1, HBA 5, HBD 1, PSA 85.45, QED 0.47
Compound (SMILES): Cc1nc(CCC(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIKey: BCEWGYMSWUUCKJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [35S]GTP-gamma-S from human S1P3 receptor expressed in CHO cells
Measurement: EC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 392.42, ALogP 3.78, HBA 7, HBD 1, PSA 122.13, QED 0.64
Compound (SMILES): Cc1cc([C@@H]2C[C@H]2C(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1
InChIKey: VNRPRIAXZVNSEY-DLBZAZTESA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [35S]GTP-gamma-S from human S1P3 receptor expressed in CHO cells
Measurement: EC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 446.43, ALogP 5.71, HBA 5, HBD 1, PSA 85.45, QED 0.52
Compound (SMILES): Cc1cc([C@@H]2C[C@H]2C(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIKey: UTNBQROSKIERML-RBUKOAKNSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [35S]GTPgammaS from human S1P1 receptor expressed in CHO cells
Measurement: EC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 403.44, ALogP 4.56, HBA 6, HBD 1, PSA 109.24, QED 0.64