lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(O)ccc1-c1cccc([C@@H](O)CC[C@H]2CCCC(=O)N2CCCCCCC(=O)O)c1
InChIKey: JBRGCJKNHBUIST-BVAGGSTKSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Effective concentration required for prostanoid EP4 receptor activity was determined
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 467.61, ALogP 5.6, HBA 4, HBD 3, PSA 98.07, QED 0.35
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](F)COP(=O)(O)O
InChIKey: VJROYHGHFOTHDX-XTXLJPNXSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Agonistic activity as increased intracellular calcium level by human LPA3 receptor expressed in Sf9 cells
Measurement: EC50 ~ 1000 nM (pChEMBL 6)
Descriptors: MW 438.52, ALogP 6.01, HBA 4, HBD 2, PSA 93.06, QED 0.1
Compound (SMILES): C[C@H](CN(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccn1)N1CCN(c2cccc3c2OCCO3)CC1
InChIKey: XDMSCJBUSTWQPT-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of 8-OH-DPAT from human 5-hydroxytryptamine 1A receptor expressed in chinese hamster ovary cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 503.56, ALogP 3.62, HBA 8, HBD 0, PSA 101.28, QED 0.36
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccc(Cl)c([N+](=O)[O-])c4)CC3)cccc2n1
InChIKey: UNVYWLOYBPSPIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY-100635 from human 5-hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 440.93, ALogP 4.3, HBA 6, HBD 0, PSA 71.74, QED 0.4
Compound (SMILES): C[C@@H](CN(C(=O)c1ccc(C#N)cc1)c1ccccn1)N1CCN(c2cccc3c2OCCO3)CC1
InChIKey: NRPQELCNMADTOZ-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of 8-OH-DPAT from human 5-hydroxytryptamine 1A receptor expressed in chinese hamster ovary cells
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 483.57, ALogP 3.58, HBA 7, HBD 0, PSA 81.93, QED 0.53
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CC(F)P(=O)(O)O
InChIKey: XNYDYIXHIQHKEW-MRTLOADZSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Agonistic activity as increased intracellular calcium level by human LPA3 receptor expressed in Sf9 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.51, ALogP 5.24, HBA 4, HBD 3, PSA 104.06, QED 0.15
Compound (SMILES): CCCCC(C)(C)C(O)/C=C/[C@H]1CCCC(=O)N1CCSCCCC(=O)O
InChIKey: YDLAYOPDBXENMD-VBURPGFZSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Effective concentration required for prostanoid EP4 receptor activity was determined
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 399.6, ALogP 4.1, HBA 4, HBD 2, PSA 77.84, QED 0.36
Compound (SMILES): C[C@H]1C[C@](N)(C(=O)O)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: BQVZICWQBFTOJX-PUMWMYNLSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-341495 binding to membranes expressing recombinant human Metabotropic glutamate receptor 2
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 199.21, ALogP -0.24, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23
InChIKey: DPSPPJIUMHPXMA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 261.25, ALogP 2.35, HBA 3, HBD 1, PSA 59.3, QED 0.86
Compound (SMILES): Cc1ncc2c(c1O)COC2c1ccc(Cl)cc1
InChIKey: CVKNDPRBJVBDSS-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.71, ALogP 3.37, HBA 3, HBD 1, PSA 42.35, QED 0.86
Compound (SMILES): N=C(N)NCCCN[C@H]1CSSC[C@H](C(=O)NCCc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: IQSJJMLXLNCKSX-XHPANXIASA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 794.02, ALogP 0.18, HBA 10, HBD 11, PSA 274.96, QED 0.04
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)CCN=C(N)N)CSSC[C@H](C(N)=O)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCN=C(N)N
InChIKey: UOIKQEBGRQPUMW-BJESRGMDSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 701.88, ALogP -1.74, HBA 9, HBD 8, PSA 279.5, QED 0.06
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)CCN=C(N)N)CSSC[C@H](C(=O)NCCc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCN=C(N)N
InChIKey: MARRJEHZNHPBTI-JVVMDBNWSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 822.03, ALogP -0.16, HBA 10, HBD 9, PSA 285.74, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](NC(=O)CCNC(=N)N)C/C=C\C[C@H](C(N)=O)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: DDFRGEJQCCTAEI-PTPDITJCSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells; range = 1-10 uM
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 649.76, ALogP -1.71, HBA 7, HBD 11, PSA 283.29, QED 0.06
Compound (SMILES): N=C(N)NCCC(=O)N[C@H]1C/C=C\CC[C@H](C(N)=O)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: XUSHRSKCJWTASB-BUQUWYIASA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells; range = 1-10 uM
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 663.78, ALogP -1.53, HBA 7, HBD 10, PSA 285.79, QED 0.06
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccc(O)c(N)c4)CC3)cccc2n1
InChIKey: NTWRIBWXGNMFKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY-100635 from human 5-hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: Ki < 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 392.5, ALogP 3.03, HBA 6, HBD 2, PSA 74.85, QED 0.5
Compound (SMILES): COc1cccc(-c2cn(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1Cl
InChIKey: CKNBKJGROXDJEP-QFIPXVFZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor (GNRHR) using GnRH peptide as radioligand
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 547.94, ALogP 5.25, HBA 6, HBD 1, PSA 79.25, QED 0.32
Compound (SMILES): NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1c[nH]cn1
InChIKey: OVIZBCMXCJAPHP-PGXSJUQOSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: In vitro agonist potency for Mouse Melanocortin 1 receptor
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 643.75, ALogP -0.76, HBA 7, HBD 9, PSA 265.28, QED 0.04
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)cccc2n1
InChIKey: LBMUXQIIUJNCCP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY-100635 from human 5-hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 430.38, ALogP 5.05, HBA 4, HBD 0, PSA 28.6, QED 0.55
Compound (SMILES): CCOC(=O)Cc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(C)cc2)c1C
InChIKey: WNBVYZJUSZQNIF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 1 in murine J774 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.52, ALogP 4.27, HBA 5, HBD 0, PSA 65.37, QED 0.57
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4cccc5ncccc45)CC3)cccc2n1
InChIKey: RDRCWUAGNOMDCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY-100635 from human 5-hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 412.54, ALogP 4.29, HBA 5, HBD 0, PSA 41.49, QED 0.47
Compound (SMILES): Cc1cc(Cl)ccc1-c1cccc([C@H](O)CC[C@H]2CCCC(=O)N2CCSCCCC(=O)O)c1
InChIKey: ROTJMAOISZJFSF-ILBGXUMGSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Effective concentration required for prostanoid EP4 receptor activity was determined
Measurement: EC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 504.09, ALogP 6.11, HBA 4, HBD 2, PSA 77.84, QED 0.34
Compound (SMILES): Cn1nnc(-c2onc(O)c2C[C@H](N)C(=O)O)n1
InChIKey: YXLQKZHKWIKJKC-BYPYZUCNSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity for kainate Glutamate receptor GluR6 expressed in Sf9 cells
Measurement: Ki = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 254.21, ALogP -1.47, HBA 9, HBD 3, PSA 153.18, QED 0.59
Compound (SMILES): O=C(O)CCCSCCN1C(=O)CCC[C@@H]1/C=C/C(O)C1(c2ccccc2)CC1
InChIKey: ZBZBHMXLGJPNGB-REDMIVHSSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Effective concentration required for prostanoid EP4 receptor activity was determined
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 417.57, ALogP 3.61, HBA 4, HBD 2, PSA 77.84, QED 0.42
Compound (SMILES): O=C1C(CCc2ccccc2)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
InChIKey: PDCMPQONIUTMIY-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibitory concentration against MurA enzyme in Escherichia coli
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 425.31, ALogP 5.54, HBA 2, HBD 0, PSA 40.62, QED 0.5
Compound (SMILES): Cn1cc(/C=C/C(=O)c2ccc(Br)cc2)cc1/C=C/C(=O)NO
InChIKey: BJYMCHPKQZHUDX-UTHJXJOOSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against maize histone deacetylase 2
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 375.22, ALogP 3.2, HBA 4, HBD 2, PSA 71.33, QED 0.36
Compound (SMILES): CCCCCCCCCCNC(=O)CC12CC3CC(CC(C3)C1)C2
InChIKey: CIOJRKYNUJJCLZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibitory concentration against mouse soluble epoxide hydrolase (sEH) at 0.12 uM
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 333.56, ALogP 5.85, HBA 1, HBD 1, PSA 29.1, QED 0.47
Compound (SMILES): Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)N1CCCC1
InChIKey: OSGKTFURMVRNOJ-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 338.45, ALogP 2.53, HBA 4, HBD 0, PSA 39.68, QED 0.84
Compound (SMILES): CCCc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)N(CC)CC
InChIKey: GQUKZMKYVNVNKR-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 368.53, ALogP 3.42, HBA 4, HBD 0, PSA 39.68, QED 0.78
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]1CSSC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: KIFNALNSUOJQPJ-XVRHLUALSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibition of [125I]NDP-alpha-MSH binding to melanocortin-1 receptor expressed in HEK293 cells
Measurement: Ki = 8.22 nM (pChEMBL 8.09000015258789)
Descriptors: MW 1372.99
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]1CSSC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: CHBTZNAADZTZLP-XVRHLUALSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibition of [125I]NDP-alpha-MSH binding to melanocortin-1 receptor expressed in HEK293 cells
Measurement: Ki = 9.91 nM (pChEMBL 8)
Descriptors: MW 1356.54
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]1CSSC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cncn2C)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: JCRBBWBYSVHLIT-PYPSSTHSSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibition of [125I]NDP-alpha-MSH binding to melanocortin-1 receptor expressed in HEK293 cells
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1352.57
Compound (SMILES): O=C(OCC#CCN1CC2CC2C1)C(O)(c1ccccc1)c1ccccc1
InChIKey: FFFPBQIUJCFZFA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Affinity for rat Muscarinic acetylcholine receptor M3
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 361.44, ALogP 2.42, HBA 4, HBD 1, PSA 49.77, QED 0.66
Compound (SMILES): Cc1cc(C)cc(O)c1
InChIKey: TUAMRELNJMMDMT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 122.17, ALogP 2.01, HBA 1, HBD 1, PSA 20.23, QED 0.56
Compound (SMILES): COc1ccc(Cc2nc(O)c3c(C)nc([C@@H](CCCc4ccccc4)[C@@H](C)O)n3n2)cc1OC
InChIKey: MYTWFJKBZGMYCS-NQIIRXRSSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A (unknown origin)
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 476.58, ALogP 4.23, HBA 8, HBD 2, PSA 102, QED 0.35
Compound (SMILES): Cn1cc(/C=C/C(=O)c2ccc(-c3ccccc3)cc2)cc1/C=C/C(=O)NO
InChIKey: DCDINNYICHWGDA-FELDBCONSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against maize histone deacetylase 2
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 372.42, ALogP 4.11, HBA 4, HBD 2, PSA 71.33, QED 0.3
Compound (SMILES): O=C1N(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C(=O)C1(CCCCCCc1ccccc1)CCCCCCc1ccccc1
InChIKey: YJJBMNIHQCUFAL-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibitory concentration against MurA enzyme in Escherichia coli
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 641.68, ALogP 10.66, HBA 2, HBD 0, PSA 40.62, QED 0.09
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(N)=O
InChIKey: RQMATGFLPHRUQG-GEUZJVICSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity against human vasopressin V1a receptor expressed in CHO cells
Measurement: Ki = 1492 nM (pChEMBL 5.829999923706055)
Descriptors: MW 1398.33
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(N)=O
InChIKey: PGRWSRZRELQERV-QXUIBVHVSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity against human vasopressin V1a receptor expressed in CHO cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1474.43
Compound (SMILES): CCC(CC)CC1C(=O)N(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1=O
InChIKey: WGQUOLXZCRGUQA-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibitory concentration against MurA enzyme in Escherichia coli
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 405.33, ALogP 5.73, HBA 2, HBD 0, PSA 40.62, QED 0.58
Compound (SMILES): CCCCCCCC1C(=O)N(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1=O
InChIKey: LSBGZRFVJBHCDW-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibitory concentration against MurA enzyme in Escherichia coli
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 419.35, ALogP 6.26, HBA 2, HBD 0, PSA 40.62, QED 0.37
Compound (SMILES): Cc1c[n+](Cc2cccc(-c3cccc(C[n+]4cc(C)c(N)c5ccccc54)c3)c2)c2ccccc2c1N.[Br-].[Br-]
InChIKey: GIYUNIJMQRTNDJ-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Ex vivo inhibitory concentration against human choline kinase
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 496.66, ALogP 6.11, HBA 2, HBD 2, PSA 59.8, QED 0.28
Compound (SMILES): CN(C)c1cc[n+](Cc2cccc(-c3cccc(C[n+]4ccc(N(C)C)c5ccccc54)c3)c2)c2ccccc12.[Br-].[Br-]
InChIKey: LQXTVGZBLFXLRZ-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Ex vivo inhibitory concentration against human choline kinase
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 524.71, ALogP 6.46, HBA 2, HBD 0, PSA 14.24, QED 0.22
Compound (SMILES): [Br-].[Br-].c1cc(C[n+]2ccc(N3CCCCCC3)c3ccccc32)cc(-c2cccc(C[n+]3ccc(N4CCCCCC4)c4ccccc43)c2)c1
InChIKey: RNEMIEJXMPEDTF-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Ex vivo inhibitory concentration against human choline kinase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 632.9, ALogP 9.09, HBA 2, HBD 0, PSA 14.24, QED 0.16
Compound (SMILES): [Br-].[Br-].c1ccc(Nc2cc[n+](Cc3cccc(-c4cccc(C[n+]5ccc(Nc6ccccc6)c6ccccc65)c4)c3)c3ccccc23)cc1
InChIKey: NMEJQPQWPYEKSR-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Ex vivo inhibitory concentration against human choline kinase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 620.8, ALogP 9.82, HBA 2, HBD 2, PSA 31.82, QED 0.16
Compound (SMILES): CN(c1ccccc1)c1cc[n+](Cc2cccc(-c3cccc(C[n+]4ccc(N(C)c5ccccc5)c5ccccc54)c3)c2)c2ccccc12.[Br-].[Br-]
InChIKey: OPXQOMWPDXBRGL-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Ex vivo inhibitory concentration against human choline kinase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 648.85, ALogP 9.87, HBA 2, HBD 0, PSA 14.24, QED 0.14
Compound (SMILES): CC(C)c1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1
InChIKey: IKPPIUNQWSRCOZ-WOJGMQOQSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Estrogen-Related Receptor gamma activity in FRET assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 282.34, ALogP 3.28, HBA 3, HBD 2, PSA 61.69, QED 0.67
Compound (SMILES): O=C(NCCc1ccccc1)NC1CCCCC1
InChIKey: YJAMPQZPTKVFIU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibitory concentration against mouse soluble epoxide hydrolase (sEH) at 0.12 uM
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 246.35, ALogP 2.86, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): C[C@@H](c1cccc(Cl)c1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: YGQDAIKCTADEOW-USHQGOFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 284.76, ALogP 2.34, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): COc1cccc(C(=O)/C=C/c2cc(/C=C/C(=O)NO)n(C)c2)c1
InChIKey: RHXILNXFMGUMGY-CDJQDVQCSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize histone deacetylase 1B
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 326.35, ALogP 2.45, HBA 5, HBD 2, PSA 80.56, QED 0.37
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)c(N1CCCCCC1)cc[n+]2Cc1ccc(CCc2ccc(C[n+]3ccc(N4CCCCCC4)c4ccccc43)cc2)cc1
InChIKey: YIKPBXOBHBVCBK-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Ex vivo inhibitory concentration against human choline kinase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 660.95, ALogP 9.21, HBA 2, HBD 0, PSA 14.24, QED 0.14
Compound (SMILES): [Br-].[Br-].c1ccc(Nc2cc[n+](Cc3ccc(CCc4ccc(C[n+]5ccc(Nc6ccccc6)c6ccccc65)cc4)cc3)c3ccccc23)cc1
InChIKey: HKXCZRUEROVSHN-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Ex vivo inhibitory concentration against human choline kinase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 648.85, ALogP 9.94, HBA 2, HBD 2, PSA 31.82, QED 0.14
Compound (SMILES): CN(c1ccccc1)c1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(N(C)c5ccccc5)c5ccccc54)cc3)cc2)c2ccccc12.[Br-].[Br-]
InChIKey: YMNIXLWGKJJRJR-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Ex vivo inhibitory concentration against human choline kinase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 676.91, ALogP 9.99, HBA 2, HBD 0, PSA 14.24, QED 0.13
Compound (SMILES): CN(c1ccc(Cl)cc1)c1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(N(C)c5ccc(Cl)cc5)c5ccccc54)cc3)cc2)c2ccccc12.[Br-].[Br-]
InChIKey: DFZPGUIFGBZUCJ-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Ex vivo inhibitory concentration against human choline kinase
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 745.8, ALogP 11.29, HBA 2, HBD 0, PSA 14.24, QED 0.12
Compound (SMILES): C[C@H](CN(C(=O)c1ccc(Cl)cc1)c1ccccn1)N1CCN(c2cccc3c2OCCO3)CC1
InChIKey: FXHJZKJQENSKRQ-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of 8-OH-DPAT from human 5-hydroxytryptamine 1A receptor expressed in chinese hamster ovary cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 493.01, ALogP 4.36, HBA 6, HBD 0, PSA 58.14, QED 0.51
Compound (SMILES): CCOC(=O)C(=O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(C(F)(F)F)cc2)c1C
InChIKey: RZOQNKVXMAFZAI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 1 in murine J774 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 479.48, ALogP 4.62, HBA 6, HBD 0, PSA 82.44, QED 0.29
Compound (SMILES): Cc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(CC(=O)O)c2C)cc1
InChIKey: HIWNWPOCTOASRP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 1 in murine J774 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.47, ALogP 3.79, HBA 4, HBD 1, PSA 76.37, QED 0.73
Compound (SMILES): Cn1cc(/C=C/C(=O)c2ccc(F)cc2)cc1/C=C/C(=O)NO
InChIKey: BLURRRKFZRONLD-UTHJXJOOSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against maize histone deacetylase 2
Measurement: IC50 = 35300 nM (pChEMBL 4.449999809265137)
Descriptors: MW 314.32, ALogP 2.58, HBA 4, HBD 2, PSA 71.33, QED 0.39
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1
InChIKey: WLKOCYWYAWBGKY-CPNJWEJPSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Estrogen-Related Receptor gamma activity in FRET assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 311.39, ALogP 3, HBA 4, HBD 2, PSA 64.93, QED 0.64
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H](COP(=O)(O)O)C(F)F
InChIKey: FJPWQJDOXYSIEW-JBVUFVISSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Agonistic activity as increased intracellular calcium level by human LPA3 receptor expressed in Sf9 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.51, ALogP 6.31, HBA 4, HBD 2, PSA 93.06, QED 0.1
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)CN1Cc2ccccc2C[C@H](NC(=O)Cc2ccccc2)C1=O
InChIKey: QRIQVBATGIEMJM-IGKIAQTJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]naloxone binding to rat Opioid receptor mu
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 471.6, ALogP 3.19, HBA 4, HBD 3, PSA 95.66, QED 0.49
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: JYOUATXRHWNDDW-YRCZKMHPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 on rat forebrain membranes by [3H]sufentanil displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 634.73, ALogP 2.76, HBA 6, HBD 5, PSA 162.06, QED 0.16
Compound (SMILES): O=C(Nc1cccc(Cl)c1)NC1CCCCC1
InChIKey: WUPWWTKSYQSCFQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 252.74, ALogP 3.79, HBA 1, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)O[C@H](COP(=O)(O)O)CC(F)F
InChIKey: VRLQVTSTXLGLOM-SFHVURJKSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Agonistic activity as increased intracellular calcium level by human LPA3 receptor expressed in Sf9 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.5, ALogP 6.14, HBA 4, HBD 2, PSA 93.06, QED 0.13
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H](COC)COP(O)(O)=S
InChIKey: PMRAAQBUIPXQJQ-RQWLHQTBSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Agonistic activity as increased intracellular calcium level by human LPA3 receptor expressed in Sf9 cells
Measurement: EC50 ~ 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 466.62, ALogP 5.81, HBA 5, HBD 2, PSA 85.22, QED 0.1
Compound (SMILES): COc1ccc(CN2CCN(CCOc3cccc4nc(C)ccc34)CC2)cc1[N+](=O)[O-]
InChIKey: KZRNXNCVTREXNC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY-100635 from human 5-hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 436.51, ALogP 3.66, HBA 7, HBD 0, PSA 80.97, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)/C=C/c1ccc(CN(C(=O)C2CCCCC2)c2cccc(/C=C/C(=O)OC(C)(C)C)c2)cc1
InChIKey: CNKFSIZBLWQKMB-FLFKKZLDSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 545.72, ALogP 7.51, HBA 5, HBD 0, PSA 72.91, QED 0.25
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/C(=O)OC(C)(C)C)cc2O)C(=O)C2CCCCC2)c1
InChIKey: AMDKVKPMNHPBDM-CJQREAPYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 519.64, ALogP 6.05, HBA 6, HBD 1, PSA 93.14, QED 0.34
Compound (SMILES): O=C(NCC1CCCN(C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)C1)c1ccc2ncccc2c1
InChIKey: NKESGSSPZVLTKI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory concentration against BaF3 cell line expressed recombinant human CCR3 using the LDH assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 511.5, ALogP 5.65, HBA 4, HBD 1, PSA 48.47, QED 0.47
Compound (SMILES): CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OCC(C)(C)C(=O)O
InChIKey: RYGRTZWSBJRQOU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of human Peroxisome proliferator activated receptor gamma binding
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 387.4, ALogP 5.24, HBA 4, HBD 1, PSA 72.56, QED 0.67
Compound (SMILES): CN(C(=O)Cc1ccc(CNS(=O)(=O)c2ccc(F)cc2)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: YGDNZEQEQWCWEU-AHKZPQOWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity assessed by ability to stimulate [35S]GTP gammaS binding to opioid receptor kappa in human membranes
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 525.65, ALogP 3.11, HBA 5, HBD 2, PSA 89.95, QED 0.42
Compound (SMILES): Cc1cc(COc2ccc(C3(N4CCN(CC(C)(C)C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: ZWTFDOKRWKJVER-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro binding affinity against matrix metalloprotease 1
Measurement: Ki > 4950 nM (pChEMBL 5.304999828338623)
Descriptors: MW 529.64, ALogP 3.35, HBA 7, HBD 2, PSA 103.87, QED 0.47
Compound (SMILES): Cc1cc(COc2ccc(C3(N4CCN(Cc5ccccc5)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: WZUCVDGGDSHNQU-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro binding affinity against matrix metalloprotease 1
Measurement: Ki > 4950 nM (pChEMBL 5.304999828338623)
Descriptors: MW 549.63, ALogP 3.5, HBA 7, HBD 2, PSA 103.87, QED 0.34
Compound (SMILES): Cc1cc(COc2ccc(C3(N4CCN(CCc5ccccc5)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: OCBYWAVDKLDIDI-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro binding affinity against matrix metalloprotease 1
Measurement: Ki > 4950 nM (pChEMBL 5.304999828338623)
Descriptors: MW 563.66, ALogP 3.54, HBA 7, HBD 2, PSA 103.87, QED 0.32
Compound (SMILES): Cc1cc(COc2ccc(C3(N4CCN(CCCc5ccccc5)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: WOGNSQDLIXXYFU-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro binding affinity against matrix metalloprotease 1
Measurement: Ki > 4950 nM (pChEMBL 5.304999828338623)
Descriptors: MW 577.69, ALogP 3.93, HBA 7, HBD 2, PSA 103.87, QED 0.29
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(F)c(Cl)c3)cc2)C(=O)C(C)C)c1
InChIKey: FGCOPZHACKMLEJ-NTEUORMPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 465.95, ALogP 6.52, HBA 3, HBD 0, PSA 46.61, QED 0.29
Compound (SMILES): CCNc1nc(NCC)nc(NCCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: KAZQGFWXNPUZQP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 365.46, ALogP 1.04, HBA 8, HBD 4, PSA 134.92, QED 0.52
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3cccc(OC(F)(F)F)c3)cc2)C(=O)C2CCCCC2)c1
InChIKey: XNAPDPIGSPOUGO-OBGWFSINSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 537.58, ALogP 7.55, HBA 4, HBD 0, PSA 55.84, QED 0.22
Compound (SMILES): CC(C)Nc1nc(NCCc2ccc(S(N)(=O)=O)cc2)nc(NC(C)C)n1
InChIKey: ZGKBTKDLBWSEFX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 393.52, ALogP 1.81, HBA 8, HBD 4, PSA 134.92, QED 0.51
Compound (SMILES): CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3[nH]c(-c4c(Cl)cccc4Cl)nc3-c3ccccc3)cc21.CS(=O)(=O)O
InChIKey: VOPZUEGYBUVNRC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of mouse p38alpha in anisomycin-stimulated RAW 264.7 cells by ELISA
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 526.45, ALogP 6.24, HBA 6, HBD 2, PSA 106.66, QED 0.28
Compound (SMILES): CS(=O)(=O)O.CS(=O)(=O)O.Nc1nc2ccc(-c3[nH]c(-c4c(F)cccc4F)nc3-c3ccccc3)cc2n1S(=O)(=O)C1CCCC1
InChIKey: OPHKHUCQAYSHKT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: In vitro inhibitory concentration against Cytochrome P450 3A4
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 519.58, ALogP 5.74, HBA 6, HBD 2, PSA 106.66, QED 0.31
Compound (SMILES): CC(=O)NCc1cccc(CC(=O)N(C)[C@H](CN2CCCC2)c2ccccc2)c1
InChIKey: DZXOBHQYCCRRCJ-HSZRJFAPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity assessed by ability to stimulate [35S]GTP gammaS binding to opioid receptor kappa in human membranes
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 393.53, ALogP 3.16, HBA 3, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): CN(C(=O)Cc1ccc(CNS(=O)(=O)Cc2ccccc2)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: CGGYRECKAHVGKU-WUFINQPMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity assessed by ability to stimulate [35S]GTP gammaS binding to opioid receptor kappa in human membranes
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 521.68, ALogP 3.12, HBA 5, HBD 2, PSA 89.95, QED 0.4
Compound (SMILES): CN1CCCC1c1ccc(CCc2ccccc2)nc1
InChIKey: YJFYNYHEHYBROJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for rat Nicotinic acetylcholine receptor alpha2-beta2
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 266.39, ALogP 3.63, HBA 2, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)C1CNCC(C2)C1
InChIKey: KKVSVXVHHIOCHW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibition of [3H]epibatidine binding to nicotinic acetylcholine receptor alpha3-beta4 of IMR32 cells
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 218.26, ALogP 1.84, HBA 3, HBD 1, PSA 55.17, QED 0.58
Compound (SMILES): CCN(CC)c1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(N(CC)CC)n1
InChIKey: VODDDBVZPRKIFW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 393.52, ALogP 1.96, HBA 8, HBD 2, PSA 117.34, QED 0.66
Compound (SMILES): CCCN(C)c1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(N(C)CCC)n1
InChIKey: LRENUDMAQGTQSW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 393.52, ALogP 1.96, HBA 8, HBD 2, PSA 117.34, QED 0.66
Compound (SMILES): COc1ccc2c(c1)CC1CNCC2C1
InChIKey: IJGXBJUJDSODSN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]-nicotine binding to nicotinic acetylcholine receptor alpha4-beta2 in rat cortex
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 203.28, ALogP 1.94, HBA 2, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): N#Cc1cccc([C@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(Cl)c4)C[C@H]2C3)c1
InChIKey: KJGRXEJUJKUECU-PGTSUSQTSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibition constant for mouse Melanin concentrating hormone receptor 1
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 497.01, ALogP 4.76, HBA 4, HBD 2, PSA 79.6, QED 0.6
Compound (SMILES): N[C@H]1CC[C@H](CNC(=O)[C@@H]2CCCN2C(=O)C2(O)c3ccccc3-c3ccccc32)CC1
InChIKey: WJPYSLNVRNBWAJ-BSRJHKFKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin was determined
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 433.55, ALogP 2.53, HBA 4, HBD 3, PSA 95.66, QED 0.69
Compound (SMILES): N#Cc1ccccc1[C@]12CC[C@@H](N(CCN3CC[C@@H](O)C3)C(=O)Nc3ccc(F)c(C(F)(F)F)c3)[C@H]1C2
InChIKey: ZXXLRCVKQUILPH-JKWAAVNQSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Inhibition constant for human Melanin concentrating hormone receptor 2
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 516.54, ALogP 4.74, HBA 4, HBD 2, PSA 79.6, QED 0.54
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3cccc(Cl)c3)cc2)C(=O)C(C)C)c1
InChIKey: FANWNPWSPCGQPB-VTRAWOOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 474, ALogP 6.89, HBA 3, HBD 0, PSA 46.61, QED 0.2
Compound (SMILES): Cc1cc(COc2ccc3cc(C4(C)C(=O)NC(=O)NC4=O)ccc3c2)c2ccccc2n1
InChIKey: HYJDMXKMWHHPTM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro binding affinity against matrix metalloprotease 2
Measurement: Ki = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 439.47, ALogP 3.9, HBA 5, HBD 2, PSA 97.39, QED 0.47
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3cccc(Cl)c3)cc2)C(=O)NC(C)C)c1
InChIKey: SLGUAIKFXOGAQV-NTCAYCPXSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 462.98, ALogP 6.32, HBA 3, HBD 1, PSA 58.64, QED 0.33
Compound (SMILES): NNc1nc(NN)nc(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: FSDJLAZOUWTWCT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 325.36, ALogP -1.3, HBA 10, HBD 6, PSA 186.96, QED 0.28
Compound (SMILES): Cc1ncc(CO)c(CNc2nc(NCc3ccc(S(N)(=O)=O)cc3)nc(NCc3c(CO)cnc(C)c3O)n2)c1O
InChIKey: BAGJAZBXNDNTKO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 596 nM (pChEMBL 6.21999979019165)
Descriptors: MW 597.66, ALogP 1.16, HBA 14, HBD 8, PSA 241.62, QED 0.11
Compound (SMILES): Cc1ncc(CO)c(CNc2nc(NCCc3ccc(S(N)(=O)=O)cc3)nc(NCc3c(CO)cnc(C)c3O)n2)c1O
InChIKey: GSFHDNWJBAEUMU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 611.68, ALogP 1.2, HBA 14, HBD 8, PSA 241.62, QED 0.11
Compound (SMILES): CCCNc1nc(NCCC)nc(NCCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: QTLGZLOQBCFENA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 393.52, ALogP 1.82, HBA 8, HBD 4, PSA 134.92, QED 0.45
Compound (SMILES): Cc1cc(COc2ccc(C3(N4CCNCC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: VIJGBSAWWJKQHY-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro binding affinity against matrix metalloprotease 1
Measurement: Ki > 4950 nM (pChEMBL 5.304999828338623)
Descriptors: MW 459.51, ALogP 1.59, HBA 7, HBD 3, PSA 112.66, QED 0.5
Compound (SMILES): CN(C)c1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(N(C)C)n1
InChIKey: OMCXNNLRKQYPQX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 337.41, ALogP 0.39, HBA 8, HBD 2, PSA 117.34, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nc(Cl)nc(NCCC(=O)O)n2)cc1
InChIKey: ZHCSUKRMPQMZHD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 400.85, ALogP 0.71, HBA 8, HBD 4, PSA 160.19, QED 0.47
Compound (SMILES): CCCNc1nc(NCCC)nc(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: FBAJDCGFKVNCEX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 379.49, ALogP 1.77, HBA 8, HBD 4, PSA 134.92, QED 0.49
Compound (SMILES): CCCN(C)c1nc(NCCc2ccc(S(N)(=O)=O)cc2)nc(N(C)CCC)n1
InChIKey: YIOKLEKAQKTUKP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 421.57, ALogP 1.87, HBA 8, HBD 2, PSA 117.34, QED 0.56
Compound (SMILES): O=C1NCc2c1c1c3ccc(O)cc3[nH]c1c1[nH]c3ccccc3c21
InChIKey: GMSWOSYARKHCHX-UHFFFAOYSA-N
Target: Zinc finger protein GLI2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10070
Assay: Inhibition of Gli2-mediated transcription expressed in human PANC1 cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 327.34, ALogP 3.9, HBA 2, HBD 4, PSA 80.91, QED 0.35
Compound (SMILES): Cc1cccc2c(=O)oc(-c3ccccc3Cl)nc12
InChIKey: MOCSZHZXZSPFMB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Enzymatic Assay for Thrombin: The thrombin assay utilizes a fluorogenic peptide substrate (Boc-VPR-AMC (R&D Systems) and was run at room temperature in an assay buffer containing 20 mM Hepes, pH 7.4, 140 mM NaCl and 0.1% Tween 20. Assay parameters were adjusted such that the assay was linear with respect to time, enzyme and substrate concentrations. Under these optimized assays conditions, IC50values were equivalent to Ki values, except in a few cases of tight binding inhibitors. Cases of tight binding or possible slow binding inhibitors were handled by the methods described in Copeland R. A. (2013) Evaluation of Enzyme Inhibitors in Drug Discovery. 2nd Ed. John Wiley and Sons, Inc., Chapters 5-7.
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 271.7, ALogP 3.82, HBA 3, HBD 0, PSA 43.1, QED 0.68
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccccc1)N(C(=O)C[C@H](N)C(=O)N1CCC[C@H]1C#N)CC2
InChIKey: QLNACVPURHNJCY-XWQVQCDNSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidylpeptidase IV [DPP-IV]
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 476.58, ALogP 2.6, HBA 6, HBD 1, PSA 108.89, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(Oc3ccccc3)nc(Oc3ccccc3)n2)cc1
InChIKey: GCNXTWSMEIQHBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 435.47, ALogP 3.85, HBA 8, HBD 2, PSA 129.32, QED 0.45
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3cccc(F)c3)cc2)C(=O)NC(C)C)c1
InChIKey: FQVAPXGJGPIMCP-VTRAWOOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 472.56, ALogP 6.31, HBA 3, HBD 1, PSA 58.64, QED 0.24
Compound (SMILES): Nc1nc(N)nc(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: UIXGEOKZLBOUMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 295.33, ALogP -0.7, HBA 8, HBD 4, PSA 162.9, QED 0.57
Compound (SMILES): CC(=O)c1ccc(N2CCN(C3(c4ccc(OCc5cc(C)nc6ccccc56)cc4)C(=O)NC(=O)NC3=O)CC2)cc1
InChIKey: JXUDAYOKNXBKHH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro binding affinity against matrix metalloprotease 1
Measurement: Ki > 4950 nM (pChEMBL 5.304999828338623)
Descriptors: MW 577.64, ALogP 3.71, HBA 8, HBD 2, PSA 120.94, QED 0.25
Compound (SMILES): Cc1cc(COc2ccc(C3(N4CCN(C(=O)C(C)(C)C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: NPIWTBAYANSBHN-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro binding affinity against matrix metalloprotease 1
Measurement: Ki > 4950 nM (pChEMBL 5.304999828338623)
Descriptors: MW 543.62, ALogP 2.87, HBA 7, HBD 2, PSA 120.94, QED 0.47
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/C(=O)O)cc2)C(=O)C2CCCCC2)c1
InChIKey: XFLUKKSJABUFLT-YXLFCKQPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 447.53, ALogP 5.08, HBA 4, HBD 1, PSA 83.91, QED 0.45
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)C(=O)C2CCCCC2)c1
InChIKey: APYBDLRDIDVHIU-XDHOZWIPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 537.58, ALogP 7.55, HBA 4, HBD 0, PSA 55.84, QED 0.22
Compound (SMILES): CCCCNc1nc(NCCCC)nc(NCCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: PHDVMNGQRDXRTI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 421.57, ALogP 2.6, HBA 8, HBD 4, PSA 134.92, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2nc(Cl)nc(NCC(=O)O)n2)cc1
InChIKey: HGULMEYATWWKDO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 372.79, ALogP 0.28, HBA 8, HBD 4, PSA 160.19, QED 0.53
Compound (SMILES): Cc1cc(COc2ccc(C3(N4CCN(S(C)(=O)=O)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: HEICZDBUMBAABJ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro binding affinity against matrix metalloprotease 1
Measurement: Ki > 4950 nM (pChEMBL 5.304999828338623)
Descriptors: MW 537.6, ALogP 1.26, HBA 8, HBD 2, PSA 138.01, QED 0.45
Compound (SMILES): Cc1cc(COc2ccc(C3(N4CCN(C(=O)OC(C)(C)C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: MUEJBYPIDLKGKN-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro binding affinity against matrix metalloprotease 1
Measurement: Ki > 4950 nM (pChEMBL 5.304999828338623)
Descriptors: MW 559.62, ALogP 3.24, HBA 8, HBD 2, PSA 130.17, QED 0.46