lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)n1
InChIKey: XMVDDSSINBJQNA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 490.49, ALogP 6.78, HBA 4, HBD 3, PSA 87.63, QED 0.25
Compound (SMILES): CCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc(NC(=O)Nc3cccc(Cl)c3)c2)n1
InChIKey: XWRQRFRLQKTFJA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf by fluorescence anisotropy binding assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 456.94, ALogP 6.41, HBA 4, HBD 3, PSA 87.63, QED 0.29
Compound (SMILES): CCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)c2)n1
InChIKey: UXQKKNGDWVJRTL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf by fluorescence anisotropy binding assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 508.48, ALogP 6.92, HBA 4, HBD 3, PSA 87.63, QED 0.23
Compound (SMILES): O=C1COc2ccc(NC(=O)C3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2N1
InChIKey: WHSFWOMCIZMCFS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux by FLIPR
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 419.4, ALogP 3.89, HBA 4, HBD 2, PSA 70.67, QED 0.79
Compound (SMILES): O=C1COc2ccc(NC(=O)C3CCN(c4ccccc4)CC3)cc2N1
InChIKey: SIMIDDRAOCNPCA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux by FLIPR
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 351.41, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.89
Compound (SMILES): O=C1COc2ccc(NC(=O)C3CCN(c4cccc(F)c4)CC3)cc2N1
InChIKey: OQBVUVUZTRKEGV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux by FLIPR
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 369.4, ALogP 3.01, HBA 4, HBD 2, PSA 70.67, QED 0.87
Compound (SMILES): O=C1COc2ccc(NC(=O)C3CCN(c4cccc(Cl)c4)CC3)cc2N1
InChIKey: KQRVZKZPDUCBBG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux by FLIPR
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 385.85, ALogP 3.53, HBA 4, HBD 2, PSA 70.67, QED 0.85
Compound (SMILES): O=C1COc2ccc(NC(=O)C3CCN(c4cccc(Br)c4)CC3)cc2N1
InChIKey: NZOXEYGHHZFRQK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux by FLIPR
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 430.3, ALogP 3.64, HBA 4, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): O=C(COc1ccc2oc(-c3ccccc3)cc(=O)c2c1)Nc1ccccc1
InChIKey: PKMGSFYUCNVOOC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 371.39, ALogP 4.48, HBA 4, HBD 1, PSA 68.54, QED 0.56
Compound (SMILES): C[S+]([O-])c1ccc(/C=C2\C=C(CC(=O)O)c3cc(F)ccc32)cc1
InChIKey: ZJANWFSEWMXADV-MDWZMJQESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma expressed in human HCA7 cells assessed as induction of peroxisome proliferator response element after 12 hrs by luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.39, ALogP 3.98, HBA 2, HBD 1, PSA 60.36, QED 0.86
Compound (SMILES): CSc1ccc(/C=C2\C=C(CC(=O)O)c3cc(F)ccc32)cc1
InChIKey: NEQPIGQSLNSVDO-MDWZMJQESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma expressed in human HCA7 cells assessed as induction of peroxisome proliferator response element after 12 hrs by luciferase reporter assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 326.39, ALogP 4.96, HBA 2, HBD 1, PSA 37.3, QED 0.81
Compound (SMILES): C[C@H]1CCCC/C1=N/Nc1nc(-c2ccc(F)cc2)cs1
InChIKey: RVFUOFXZGZMHQW-UXNQKTKSSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 = 4940 nM (pChEMBL 5.309999942779541)
Descriptors: MW 303.41, ALogP 4.93, HBA 4, HBD 1, PSA 37.28, QED 0.82
Compound (SMILES): C[C@@H]1CCCC/C1=N/Nc1nc(-c2ccc(F)cc2)cs1
InChIKey: RVFUOFXZGZMHQW-PFMFLNCGSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 303.41, ALogP 4.93, HBA 4, HBD 1, PSA 37.28, QED 0.82
Compound (SMILES): C[C@H]1CCCC/C1=N/Nc1nc(-c2ccc(F)cc2F)cs1
InChIKey: GBSDYRSNVCORPF-JEPWKTLESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 321.4, ALogP 5.07, HBA 4, HBD 1, PSA 37.28, QED 0.8
Compound (SMILES): C[C@@H]1CCCC/C1=N/Nc1nc(-c2ccc(F)cc2F)cs1
InChIKey: GBSDYRSNVCORPF-JULGBPTESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 321.4, ALogP 5.07, HBA 4, HBD 1, PSA 37.28, QED 0.8
Compound (SMILES): C[C@H]1CCCC/C1=N/Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIKey: PSORHSVNOKESRG-WMEZLHQCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 = 42310 nM (pChEMBL 4.369999885559082)
Descriptors: MW 330.41, ALogP 4.7, HBA 6, HBD 1, PSA 80.42, QED 0.65
Compound (SMILES): Cc1cc(CNc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)on1
InChIKey: MJQVDJSEAMOVCO-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human TrkB expressed in Sf9 cells by homogeneous time-resolved fluorescence technology
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 390.25, ALogP 3.49, HBA 7, HBD 3, PSA 104.55, QED 0.59
Compound (SMILES): Brc1cnc(NCc2ccccc2)nc1Nc1cc(C2CC2)[nH]n1
InChIKey: IZEZSPVHWUPXAH-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA expressed in Sf9 cells by amplified luminescent proximity assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 385.27, ALogP 4.2, HBA 5, HBD 3, PSA 78.52, QED 0.59
Compound (SMILES): COc1cccc(CNc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)c1
InChIKey: XSRNXUBVNYNCJC-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA expressed in Sf9 cells by amplified luminescent proximity assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 415.3, ALogP 4.2, HBA 6, HBD 3, PSA 87.75, QED 0.54
Compound (SMILES): Cc1cccc(S(=O)(=O)NC(=O)NCCNC(=O)NS(=O)(=O)c2cccc(C)c2)c1
InChIKey: CLHMNUWPSDCYOS-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.53, ALogP 0.98, HBA 6, HBD 4, PSA 150.54, QED 0.46
Compound (SMILES): Cc1cccc(S(=O)(=O)NC(=O)NCCCNC(=O)NS(=O)(=O)c2cccc(C)c2)c1
InChIKey: VRVOXYZFKSPXFR-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.56, ALogP 1.37, HBA 6, HBD 4, PSA 150.54, QED 0.43
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc(C(=O)NCCc3c[nH]c4ccccc34)cc2)cc1
InChIKey: MWFJVEVABQMUPA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 396.53, ALogP 6.1, HBA 1, HBD 2, PSA 44.89, QED 0.42
Compound (SMILES): COc1ccc(-c2ccc(C(=O)NCCc3c[nH]c4ccccc34)cc2)cc1
InChIKey: QNRPFMWLGIKPOS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 370.45, ALogP 4.82, HBA 2, HBD 2, PSA 54.12, QED 0.51
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1cccc(-c2ccccc2)c1
InChIKey: QWNMBSQBTRLCSX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 340.43, ALogP 4.81, HBA 1, HBD 2, PSA 44.89, QED 0.54
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccccc1-c1ccc(F)cc1
InChIKey: GDUJQFIDWWKPIY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 358.42, ALogP 4.95, HBA 1, HBD 2, PSA 44.89, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc(-c2ccccc2C(=O)NCCc2c[nH]c3ccccc23)cc1
InChIKey: DDZYJWMNPLPNTR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 396.53, ALogP 6.1, HBA 1, HBD 2, PSA 44.89, QED 0.42
Compound (SMILES): COc1ccc(C2CC(c3cccc(O)c3)=Nc3ccccc3S2)cc1OC
InChIKey: MSILPFKEHTXPTA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BchE
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 391.49, ALogP 5.77, HBA 5, HBD 1, PSA 51.05, QED 0.61
Compound (SMILES): O=C(O)c1ccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)cc1
InChIKey: GTBCQFYKMQRRPD-ZEQRLZLVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 421.92, ALogP 4.89, HBA 3, HBD 3, PSA 69.56, QED 0.53
Compound (SMILES): O=C(O)c1ccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CCC3)cc1
InChIKey: GAHCDAQSFPIJLO-DQEYMECFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 435.95, ALogP 5.28, HBA 3, HBD 3, PSA 69.56, QED 0.46
Compound (SMILES): O=C(O)c1ccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)nc1
InChIKey: DTUBINNOYURNEY-GMAHTHKFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 422.91, ALogP 4.28, HBA 4, HBD 3, PSA 82.45, QED 0.55
Compound (SMILES): O=C(O)c1ccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)s1
InChIKey: ASLXIOZFLLFQLE-PMACEKPBSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 427.95, ALogP 4.95, HBA 4, HBD 3, PSA 69.56, QED 0.52
Compound (SMILES): O=C(O)COc1ccc2c(c1)C[C@@H](NC[C@H](O)c1cccc(Cl)c1)CC2
InChIKey: PLYWAKPAFSZPAL-HKUYNNGSSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 375.85, ALogP 2.98, HBA 4, HBD 3, PSA 78.79, QED 0.69
Compound (SMILES): Nc1ncnc(Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)c1/C=N/N1CCN(CCO)CC1
InChIKey: QHAHIGAQWUSAND-FJEPWZHXSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human ErbB2
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 489.56, ALogP 2.28, HBA 10, HBD 3, PSA 120.72, QED 0.32
Compound (SMILES): COC[C@@H]1CCCN1/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1
InChIKey: ITVLSWHERKANSP-KANZSPMSSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human ErbB2
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 474.54, ALogP 3.78, HBA 9, HBD 2, PSA 106.48, QED 0.37
Compound (SMILES): COC[C@H]1CCCN1/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1
InChIKey: ITVLSWHERKANSP-RWINEGRVSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human ErbB2
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 474.54, ALogP 3.78, HBA 9, HBD 2, PSA 106.48, QED 0.37
Compound (SMILES): CCOc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)NC(=O)N23)cc1
InChIKey: XATHDQDHNCBCBU-MJGOQNOKSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 361.4, ALogP 3.13, HBA 3, HBD 2, PSA 74.43, QED 0.7
Compound (SMILES): CCOc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C)C(=O)N23)cc1
InChIKey: ITXUXMDFKDWLQJ-UYAOXDASSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 375.43, ALogP 3.47, HBA 3, HBD 1, PSA 65.64, QED 0.71
Compound (SMILES): CCOc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CC)C(=O)N23)cc1
InChIKey: OCJJEAAQPFYCNP-TZIWHRDSSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 389.46, ALogP 3.86, HBA 3, HBD 1, PSA 65.64, QED 0.69
Compound (SMILES): CC(C)OCc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIKey: BTQUJFUWPMZTDJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced activation
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 506.45, ALogP 7.4, HBA 5, HBD 1, PSA 59.93, QED 0.28
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(COCc3ccccc3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1
InChIKey: MXSCESHKBLICIQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced activation
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 554.49, ALogP 8.19, HBA 5, HBD 1, PSA 59.93, QED 0.21
Compound (SMILES): O=P(O)(O)OCc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIKey: HFFHDPHGORWKBE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced activation
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 544.35, ALogP 6.08, HBA 6, HBD 3, PSA 117.46, QED 0.2
Compound (SMILES): CCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)n1
InChIKey: LQTOFIINEFIDNP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf by fluorescence anisotropy binding assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 524.93, ALogP 7.43, HBA 4, HBD 3, PSA 87.63, QED 0.22
Compound (SMILES): CCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc(NC(=O)Nc3cccc(OC)c3)c2)n1
InChIKey: IMXOZHDOGFUUPQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf by fluorescence anisotropy binding assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 452.52, ALogP 5.77, HBA 5, HBD 3, PSA 96.86, QED 0.3
Compound (SMILES): CCn1cc(-c2ccnc3[nH]cc(Br)c23)c(-c2cccc(NC(=O)Nc3ccccc3)c2)n1
InChIKey: RVEQFTVCNSMDSI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf by fluorescence anisotropy binding assay
Measurement: IC50 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 501.39, ALogP 6.52, HBA 4, HBD 3, PSA 87.63, QED 0.26
Compound (SMILES): COc1cccc(N2CCC(C(=O)Nc3ccc4c(c3)NC(=O)CO4)CC2)c1
InChIKey: XMJLRJGZWLNVQK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux by FLIPR
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 381.43, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.85
Compound (SMILES): Cc1cccc(N2CCC(C(=O)Nc3ccc4c(c3)NC(=O)CO4)CC2)c1
InChIKey: LULQEEMGHQSVIL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux by FLIPR
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 365.43, ALogP 3.18, HBA 4, HBD 2, PSA 70.67, QED 0.88
Compound (SMILES): O=C1COc2ccc(NC(=O)C3CCN(c4ccccc4F)CC3)cc2N1
InChIKey: YWXDULAFPNNZFR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux by FLIPR
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 369.4, ALogP 3.01, HBA 4, HBD 2, PSA 70.67, QED 0.87
Compound (SMILES): O=C1COc2ccc(NC(=O)C3CCN(c4ccccc4Cl)CC3)cc2N1
InChIKey: DNXSXFMFHRARPK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux by FLIPR
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 385.85, ALogP 3.53, HBA 4, HBD 2, PSA 70.67, QED 0.85
Compound (SMILES): O=C1COc2ccc(NC(=O)C3CCN(c4ccccc4Br)CC3)cc2N1
InChIKey: JKYZWCDVAWOHQP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux by FLIPR
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 430.3, ALogP 3.64, HBA 4, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): CS(=O)(=O)c1ccc(/C=C2\C=C(CC(=O)O)c3cc(F)ccc32)cc1
InChIKey: UQDVBDDGYONDNT-MDWZMJQESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma expressed in human HCA7 cells assessed as induction of peroxisome proliferator response element after 12 hrs by luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.39, ALogP 3.64, HBA 3, HBD 1, PSA 71.44, QED 0.91
Compound (SMILES): O=C(O)CC1=C/C(=C\c2ccc(C(=O)O)cc2)c2ccc(F)cc21
InChIKey: ZKMYIZMNTQPMDC-NTUHNPAUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma expressed in human HCA7 cells assessed as induction of peroxisome proliferator response element after 12 hrs by luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.31, ALogP 3.94, HBA 2, HBD 2, PSA 74.6, QED 0.89
Compound (SMILES): O=C(O)CC1=C/C(=C\c2ccc(Br)cc2)c2ccc(F)cc21
InChIKey: ROJRYAFCVBNBDH-KPKJPENVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma expressed in human HCA7 cells assessed as induction of peroxisome proliferator response element after 12 hrs by luciferase reporter assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 359.19, ALogP 5, HBA 1, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): O=C(O)CC1=CCc2ccc(F)cc21
InChIKey: ZRPIKTXRSSYELZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma expressed in human HCA7 cells assessed as induction of peroxisome proliferator response element after 12 hrs by luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 192.19, ALogP 2.24, HBA 1, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): O=C(O)CC1=C/C(=C\c2ccccc2)c2ccc(F)cc21
InChIKey: OXFSLWWQZNLBRN-MDWZMJQESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma expressed in human HCA7 cells assessed as induction of peroxisome proliferator response element after 12 hrs by luciferase reporter assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 280.3, ALogP 4.24, HBA 1, HBD 1, PSA 37.3, QED 0.91
Compound (SMILES): Cc1ccc(/C=C2\C=C(CC(=O)O)c3cc(F)ccc32)cc1
InChIKey: BSBUARGYZOOGST-RIYZIHGNSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma expressed in human HCA7 cells assessed as induction of peroxisome proliferator response element after 12 hrs by luciferase reporter assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 294.32, ALogP 4.55, HBA 1, HBD 1, PSA 37.3, QED 0.9
Compound (SMILES): C[C@@H]1CCCC/C1=N/Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIKey: PSORHSVNOKESRG-GMVXBXSFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 = 43950 nM (pChEMBL 4.360000133514404)
Descriptors: MW 330.41, ALogP 4.7, HBA 6, HBD 1, PSA 80.42, QED 0.65
Compound (SMILES): C[C@H]1CCCC/C1=N/Nc1nc(-c2ccc(C#N)cc2)cs1
InChIKey: URFCVNLIHMXZAL-BMOWLENRSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 = 7220 nM (pChEMBL 5.139999866485596)
Descriptors: MW 310.43, ALogP 4.66, HBA 5, HBD 1, PSA 61.07, QED 0.84
Compound (SMILES): C[C@@H]1CCCC/C1=N/Nc1nc(-c2ccc(C#N)cc2)cs1
InChIKey: URFCVNLIHMXZAL-FWORZXNSSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 310.43, ALogP 4.66, HBA 5, HBD 1, PSA 61.07, QED 0.84
Compound (SMILES): CCCN1C(=O)/C(=N\NC(=O)c2ccccc2)c2ccccc21
InChIKey: FOVSUKIDLXHZMA-MNDPQUGUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells by [35S]GTPgammaS assay
Measurement: EC50 = 200.7 nM (pChEMBL 6.699999809265137)
Descriptors: MW 307.35, ALogP 2.58, HBA 3, HBD 1, PSA 61.77, QED 0.88
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MRIDWVSVNKEVEJ-ROUUACIJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]SP1-7 from NK1 receptor in Sprague-Dawley rat spinal cord membrane
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 353.42, ALogP 0.95, HBA 3, HBD 3, PSA 101.29, QED 0.66
Compound (SMILES): Clc1ccccc1CNc1ncc(Br)c(Nc2cc(C3CC3)[nH]n2)n1
InChIKey: PGFQSOQKZDCUIL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA expressed in Sf9 cells by amplified luminescent proximity assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 419.71, ALogP 4.85, HBA 5, HBD 3, PSA 78.52, QED 0.53
Compound (SMILES): COc1ccccc1CNc1ncc(Br)c(Nc2cc(C3CC3)[nH]n2)n1
InChIKey: OOBAQMLMJUYICG-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA expressed in Sf9 cells by amplified luminescent proximity assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 415.3, ALogP 4.2, HBA 6, HBD 3, PSA 87.75, QED 0.54
Compound (SMILES): Fc1ccc(CNc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)cc1
InChIKey: SDNIEOMSMZTJNX-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA expressed in Sf9 cells by amplified luminescent proximity assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 403.26, ALogP 4.33, HBA 5, HBD 3, PSA 78.52, QED 0.57
Compound (SMILES): Clc1ccc(CNc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)cc1
InChIKey: SKSUFRGHAZAZHS-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA expressed in Sf9 cells by amplified luminescent proximity assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 419.71, ALogP 4.85, HBA 5, HBD 3, PSA 78.52, QED 0.53
Compound (SMILES): C[C@H](Nc1ncc(Br)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccccc1
InChIKey: UEBUEWAMMXNGMS-NSHDSACASA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA expressed in Sf9 cells by amplified luminescent proximity assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 399.3, ALogP 4.76, HBA 5, HBD 3, PSA 78.52, QED 0.56
Compound (SMILES): O=C(NCCCCNC(=O)NS(=O)(=O)c1cccc(Cl)c1)NS(=O)(=O)c1cccc(Cl)c1
InChIKey: OJNQWDISEJKSNW-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase
Measurement: IC50 = 2755 nM (pChEMBL 5.559999942779541)
Descriptors: MW 523.42, ALogP 2.45, HBA 6, HBD 4, PSA 150.54, QED 0.37
Compound (SMILES): Cc1cccc(S(=O)(=O)NC(=O)NCCCCNC(=O)NS(=O)(=O)c2cccc(C)c2)c1
InChIKey: OYSZHTIOWMAWFU-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase
Measurement: IC50 = 3396 nM (pChEMBL 5.46999979019165)
Descriptors: MW 482.58, ALogP 1.76, HBA 6, HBD 4, PSA 150.54, QED 0.4
Compound (SMILES): O=C(NCCCCCNC(=O)NS(=O)(=O)c1cccc(Cl)c1)NS(=O)(=O)c1cccc(Cl)c1
InChIKey: XAVDNDBFEDIDHP-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 537.45, ALogP 2.84, HBA 6, HBD 4, PSA 150.54, QED 0.34
Compound (SMILES): Cc1cccc(S(=O)(=O)NC(=O)NCCCCCNC(=O)NS(=O)(=O)c2cccc(C)c2)c1
InChIKey: XLPYVOTWAZIVLA-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 496.61, ALogP 2.15, HBA 6, HBD 4, PSA 150.54, QED 0.37
Compound (SMILES): COc1ccc(-c2ccccc2C(=O)NCCc2c[nH]c3ccccc23)cc1
InChIKey: IIYPXRKYLVCZSU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 370.45, ALogP 4.82, HBA 2, HBD 2, PSA 54.12, QED 0.51
Compound (SMILES): COc1cccc(-c2ccccc2C(=O)NCCc2c[nH]c3ccccc23)c1
InChIKey: NAIJXDFVTWBBNE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 370.45, ALogP 4.82, HBA 2, HBD 2, PSA 54.12, QED 0.51
Compound (SMILES): COc1ccccc1-c1ccccc1C(=O)NCCc1c[nH]c2ccccc12
InChIKey: AUGHDMPWXNMXSA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 370.45, ALogP 4.82, HBA 2, HBD 2, PSA 54.12, QED 0.51
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccccc1-c1cccc(F)c1
InChIKey: VNLGYUNDFJCHRC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 358.42, ALogP 4.95, HBA 1, HBD 2, PSA 44.89, QED 0.52
Compound (SMILES): Cc1cccc(-c2ccccc2C(=O)NCCc2c[nH]c3ccccc23)c1
InChIKey: RKXFHVXIVWLLMC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 354.45, ALogP 5.12, HBA 1, HBD 2, PSA 44.89, QED 0.51
Compound (SMILES): Cc1ccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)cc1C(=O)O
InChIKey: RFYGTPHLVAOIDY-OFVILXPXSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 451.95, ALogP 5.32, HBA 4, HBD 3, PSA 78.79, QED 0.45
Compound (SMILES): CCOc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CC)C(=O)N23)cc1
InChIKey: OCJJEAAQPFYCNP-CTNGQTDRSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 389.46, ALogP 3.86, HBA 3, HBD 1, PSA 65.64, QED 0.69
Compound (SMILES): CCOc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccccc4)C(=O)N23)cc1
InChIKey: LFENEOIFAJXLSV-AOYPEHQESA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 451.53, ALogP 5.05, HBA 3, HBD 1, PSA 65.64, QED 0.43
Compound (SMILES): CCOc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccccc4)C(=O)N23)cc1
InChIKey: LFENEOIFAJXLSV-RSXGOPAZSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 451.53, ALogP 5.05, HBA 3, HBD 1, PSA 65.64, QED 0.43
Compound (SMILES): CCOc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCCCC4)C(=O)N23)cc1
InChIKey: FIOOEPVDEGOUBI-ILBGXUMGSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 443.55, ALogP 5.18, HBA 3, HBD 1, PSA 65.64, QED 0.57
Compound (SMILES): O=C(O)COCc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIKey: SHVRJGKZAMPNNR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced activation
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 522.41, ALogP 6.07, HBA 6, HBD 2, PSA 97.23, QED 0.28
Compound (SMILES): COCCc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIKey: WXIHXYDSBPDUPK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced activation
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 492.42, ALogP 6.66, HBA 5, HBD 1, PSA 59.93, QED 0.31
Compound (SMILES): OCCc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIKey: VMBAACIMDCBWFW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced activation
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 478.4, ALogP 6.01, HBA 5, HBD 2, PSA 70.93, QED 0.34
Compound (SMILES): CC1CN(Cc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC(C)O1
InChIKey: CJCRMTDJINOTAK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced activation
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 561.53, ALogP 7.08, HBA 6, HBD 1, PSA 63.17, QED 0.26
Compound (SMILES): CCC(Cc1cc(F)c(OC)c(CNC(=O)c2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: PQGSGRHMFZFYPG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha transfected in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 427.39, ALogP 4.44, HBA 3, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): O=C1COc2ccc(NC(=O)C3CCN(c4ccccc4C(F)(F)F)CC3)cc2N1
InChIKey: DLQYCUAUNGADOX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux by FLIPR
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 419.4, ALogP 3.89, HBA 4, HBD 2, PSA 70.67, QED 0.79
Compound (SMILES): Cc1ccccc1N1CCC(C(=O)Nc2ccc3c(c2)NC(=O)CO3)CC1
InChIKey: PTLKLRUAHYFNGA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux by FLIPR
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 365.43, ALogP 3.18, HBA 4, HBD 2, PSA 70.67, QED 0.88
Compound (SMILES): CCc1ccccc1N1CCC(C(=O)Nc2ccc3c(c2)NC(=O)CO3)CC1
InChIKey: NFBAXQMDZSEUMQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux by FLIPR
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 379.46, ALogP 3.44, HBA 4, HBD 2, PSA 70.67, QED 0.85
Compound (SMILES): CC(C)c1ccccc1N1CCC(C(=O)Nc2ccc3c(c2)NC(=O)CO3)CC1
InChIKey: DCEKQJJHTPZBRY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux by FLIPR
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 393.49, ALogP 4, HBA 4, HBD 2, PSA 70.67, QED 0.82
Compound (SMILES): O=C1COc2ccc(NC(=O)C3CCN(c4cccc(F)c4Br)CC3)cc2N1
InChIKey: CAUCBHGCKXUWGO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux by FLIPR
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 448.29, ALogP 3.77, HBA 4, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): O=C(O)CC1=C/C(=C\c2ccc(C(F)(F)F)cc2)c2ccc(F)cc21
InChIKey: SQPNVCUGHYUOEK-KPKJPENVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma expressed in human HCA7 cells assessed as induction of peroxisome proliferator response element after 12 hrs by luciferase reporter assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 348.3, ALogP 5.26, HBA 1, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): C#Cc1ccc(/C=C2\C=C(CC(=O)O)c3cc(F)ccc32)cc1
InChIKey: OLMBCUZWJVTVBA-OQLLNIDSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma expressed in human HCA7 cells assessed as induction of peroxisome proliferator response element after 12 hrs by luciferase reporter assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 304.32, ALogP 4.22, HBA 1, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): [N-]=[N+]=NCc1ccc(/C=C2\C=C(CC(=O)O)c3cc(F)ccc32)cc1
InChIKey: YEZBAAFVXWXQDA-VGOFMYFVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma expressed in human HCA7 cells assessed as induction of peroxisome proliferator response element after 12 hrs by luciferase reporter assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 335.34, ALogP 5.05, HBA 2, HBD 1, PSA 86.06, QED 0.47
Compound (SMILES): COc1ccc(/C=C2\C=C(CC(=O)O)c3cc(F)ccc32)cc1
InChIKey: GKMAPNIKFMYEQG-MDWZMJQESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma expressed in human HCA7 cells assessed as induction of peroxisome proliferator response element after 12 hrs by luciferase reporter assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 310.32, ALogP 4.25, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): CC(C)(C)Oc1ccc(/C=C2\C=C(CC(=O)O)c3cc(F)ccc32)cc1
InChIKey: CGFBDMOUJWFUTH-XNTDXEJSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma expressed in human HCA7 cells assessed as induction of peroxisome proliferator response element after 12 hrs by luciferase reporter assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 352.41, ALogP 5.42, HBA 2, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): O=C(N/N=C1\C(=O)N(CCC2CCCCC2)c2ccccc21)c1ccccc1
InChIKey: BUNAXLWTUFPOJI-FLFQWRMESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells by [35S]GTPgammaS assay
Measurement: EC50 = 103.4 nM (pChEMBL 6.989999771118164)
Descriptors: MW 375.47, ALogP 4.14, HBA 3, HBD 1, PSA 61.77, QED 0.8
Compound (SMILES): O=C(Cc1ccccc1)N/N=C1\C(=O)N(CCC2CCCCC2)c2ccccc21
InChIKey: DNLAJKUSVDDLAN-RWEWTDSWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells by [35S]GTPgammaS assay
Measurement: EC50 = 1238.8 nM (pChEMBL 5.909999847412109)
Descriptors: MW 389.5, ALogP 4.07, HBA 3, HBD 1, PSA 61.77, QED 0.76
Compound (SMILES): C[C@@H](Nc1ncc(Br)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccccc1
InChIKey: UEBUEWAMMXNGMS-LLVKDONJSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA expressed in Sf9 cells by amplified luminescent proximity assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 399.3, ALogP 4.76, HBA 5, HBD 3, PSA 78.52, QED 0.56
Compound (SMILES): OC[C@@H](Nc1ncc(Br)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccccc1
InChIKey: XDAYSURCVISUSU-OAHLLOKOSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA expressed in Sf9 cells by amplified luminescent proximity assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 415.3, ALogP 3.73, HBA 6, HBD 4, PSA 98.75, QED 0.47
Compound (SMILES): OC[C@H](Nc1ncc(Br)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccccc1
InChIKey: XDAYSURCVISUSU-HNNXBMFYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA expressed in Sf9 cells by amplified luminescent proximity assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 415.3, ALogP 3.73, HBA 6, HBD 4, PSA 98.75, QED 0.47
Compound (SMILES): C[C@H](Nc1ncc(Br)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1
InChIKey: BJULBAQIZYUYFI-JTQLQIEISA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA phosphorylation in human MVF10A cells overexpressing TrkA deletion mutant after 75 mins
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 417.29, ALogP 4.9, HBA 5, HBD 3, PSA 78.52, QED 0.53
Compound (SMILES): OC[C@H](Nc1ncc(Cl)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1
InChIKey: FXSOVNSBVDXYOV-HNNXBMFYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA expressed in Sf9 cells by amplified luminescent proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 388.83, ALogP 3.76, HBA 6, HBD 4, PSA 98.75, QED 0.49
Compound (SMILES): O=C(NCCCCCCNC(=O)NS(=O)(=O)c1cccc(Cl)c1)NS(=O)(=O)c1cccc(Cl)c1
InChIKey: QXFHDZXCDGQHJF-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 551.47, ALogP 3.23, HBA 6, HBD 4, PSA 150.54, QED 0.32
Compound (SMILES): Cc1cccc(S(=O)(=O)NC(=O)NCCCCCCNC(=O)NS(=O)(=O)c2cccc(C)c2)c1
InChIKey: JEYYWGCOZYHPDV-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 510.64, ALogP 2.54, HBA 6, HBD 4, PSA 150.54, QED 0.34
Compound (SMILES): O=C(NCCCCCCCNC(=O)NS(=O)(=O)c1cccc(Cl)c1)NS(=O)(=O)c1cccc(Cl)c1
InChIKey: WYYQITAYQRQOJA-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 565.5, ALogP 3.62, HBA 6, HBD 4, PSA 150.54, QED 0.29
Compound (SMILES): Cc1cccc(S(=O)(=O)NC(=O)NCCCCCCCNC(=O)NS(=O)(=O)c2cccc(C)c2)c1
InChIKey: AZJGRTIUYUMPSR-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 524.67, ALogP 2.93, HBA 6, HBD 4, PSA 150.54, QED 0.31
Compound (SMILES): O=C(c1ccccc1-c1ccc(F)cc1)N1CCc2c([nH]c3ccccc23)C1
InChIKey: DZLRTMJVDSMJFF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 370.43, ALogP 5.17, HBA 1, HBD 1, PSA 36.1, QED 0.52
Compound (SMILES): O=C(c1ccccc1-c1cccc(F)c1)N1CCc2c([nH]c3ccccc23)C1
InChIKey: YWIJBTOLKJUKSA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 370.43, ALogP 5.17, HBA 1, HBD 1, PSA 36.1, QED 0.52
Compound (SMILES): O=C(c1ccccc1-c1ccccc1F)N1CCc2c([nH]c3ccccc23)C1
InChIKey: SDDRICMIFMBMDP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 370.43, ALogP 5.17, HBA 1, HBD 1, PSA 36.1, QED 0.52
Compound (SMILES): Cc1cccc(-c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)C2)c1
InChIKey: HXKQDMUOVXCZRO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 366.46, ALogP 5.34, HBA 1, HBD 1, PSA 36.1, QED 0.51
Compound (SMILES): O=C(c1cccc(-c2ccc(F)cc2)c1)N1CCc2c([nH]c3ccccc23)C1
InChIKey: PDVQEWJUPVHAAR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.43, ALogP 5.17, HBA 1, HBD 1, PSA 36.1, QED 0.52
Compound (SMILES): Cl.NCc1nnc(O)o1
InChIKey: YXRVNWLUNSADLS-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30191
Assay: Displacement of [3H]Muscimol from GABAAalpha6 receptor in Sprague-Dawley rat brain cerebellum membrane
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 115.09, ALogP -0.77, HBA 5, HBD 2, PSA 85.17, QED 0.5
Compound (SMILES): Cl.NCCc1nnc(O)o1
InChIKey: GREFLBWCPLTZLQ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30191
Assay: Displacement of [3H]Muscimol from GABAAalpha6 receptor in Sprague-Dawley rat brain cerebellum membrane
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 129.12, ALogP -0.72, HBA 5, HBD 2, PSA 85.17, QED 0.55
Compound (SMILES): Cl.Sc1nnc(C2CCNCC2)o1
InChIKey: YAQXDVAWINSXFW-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30191
Assay: Displacement of [3H]Muscimol from GABAAalpha6 receptor in Sprague-Dawley rat brain cerebellum membrane
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 185.25, ALogP 0.83, HBA 5, HBD 2, PSA 50.95, QED 0.64
Compound (SMILES): COc1cc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)cc(C(=O)O)c1
InChIKey: HELINHYFLXXSFF-OFVILXPXSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 467.95, ALogP 5.02, HBA 5, HBD 3, PSA 88.02, QED 0.43