lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]3CCCN3C2=O)cc1
InChIKey: OGVYQAXJPKYKOQ-XFBWMNOSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu receptor by cell based assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 607.71, ALogP 2.66, HBA 5, HBD 4, PSA 132.63, QED 0.26
Compound (SMILES): COc1ccc(C[C@@H]2NC(=O)[C@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC2=O)cc1
InChIKey: UWYXKSHDABLYGG-XFBWMNOSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu receptor by cell based assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 607.71, ALogP 2.66, HBA 5, HBD 4, PSA 132.63, QED 0.26
Compound (SMILES): O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCC[C@@H]2C(=O)N[C@H]1Cc1ccccc1
InChIKey: WLXBMPDHGQEWPS-RRGQHJHPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu receptor by cell based assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 595.68, ALogP 2.79, HBA 4, HBD 4, PSA 123.4, QED 0.27
Compound (SMILES): O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N[C@H]1Cc1ccc(F)cc1
InChIKey: FSJNHBOOBOERLI-RRGQHJHPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu receptor by cell based assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 595.68, ALogP 2.79, HBA 4, HBD 4, PSA 123.4, QED 0.27
Compound (SMILES): C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: VWVDKFKCFKUUJB-QQJYNPJZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu receptor by cell based assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 501.59, ALogP 1.43, HBA 4, HBD 4, PSA 123.4, QED 0.43
Compound (SMILES): C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LTBLKAZGCWAXOX-KDXIVRHGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse DOP stably expressed in CHO cell membrane
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 462.55, ALogP 0.95, HBA 4, HBD 3, PSA 107.61, QED 0.63
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: OTUDCPUMJPNZRR-UYGLSEIWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu receptor by cell based assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 501.59, ALogP 1.43, HBA 4, HBD 4, PSA 123.4, QED 0.43
Compound (SMILES): CCN1CCC(n2cc(CNc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)nn2)CC1
InChIKey: PHNZIIMWDVXPGG-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 539.45, ALogP 6.16, HBA 8, HBD 2, PSA 94.69, QED 0.29
Compound (SMILES): O=C1OC2(CCN(C(=O)Nc3ncc(-c4ccccc4)cn3)CC2)c2ccccc21
InChIKey: UQZIBYPLWBTFTR-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: Displacement of [125I]PYY from rat NPY Y5 receptor
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 400.44, ALogP 3.84, HBA 5, HBD 1, PSA 84.42, QED 0.66
Compound (SMILES): N#Cc1ccc(N2CCN(c3nnc(Cc4ccc(C(F)(F)F)cc4)c4ccccc34)CC2)nc1
InChIKey: HHXPOXSFJXKWIY-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mouse Smoothened receptor expressed in CHO-K1 cells by membrane filter binding assay
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 474.49, ALogP 4.83, HBA 6, HBD 0, PSA 68.94, QED 0.42
Compound (SMILES): COC(=O)c1ccc(Cc2nnc(N3CCN(c4ccc(C#N)cn4)CC3)c3ccccc23)cc1
InChIKey: MFFKXBCWGKLRSA-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 464.53, ALogP 3.6, HBA 8, HBD 0, PSA 95.24, QED 0.41
Compound (SMILES): N#Cc1ccc(N2CCN(c3nnc(Cc4ccc(C(=O)O)cc4)c4ccccc34)CC2)nc1
InChIKey: AOFZFQXTMXXBDW-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 450.5, ALogP 3.51, HBA 7, HBD 1, PSA 106.24, QED 0.49
Compound (SMILES): N#Cc1ccc(N2CCCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIKey: QGEYSRVCRYCOOT-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 420.52, ALogP 4.2, HBA 6, HBD 0, PSA 68.94, QED 0.49
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: OYXZMSRRJOYLLO-KGZHIOMZSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Displacement of 25-[3H]hydroxycholesterol from GST-tagged ROR alpha ligand binding domain (unknown origin) expressed in Escherichia coli BL21 gold (DE3) cells by radioligand competition assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 402.66, ALogP 6.36, HBA 2, HBD 2, PSA 40.46, QED 0.53
Compound (SMILES): N#Cc1nc(NCc2cccc(-c3ccc4ccccc4c3)c2)c2ncn(CCCO)c2n1
InChIKey: BILXHJBONVDEDN-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 434.5, ALogP 4.51, HBA 7, HBD 2, PSA 99.65, QED 0.39
Compound (SMILES): N#Cc1nc(NCc2cccc(-c3ccco3)c2)c2ncn(CCCO)c2n1
InChIKey: JZEFKJPYPCBZGF-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 374.4, ALogP 2.95, HBA 8, HBD 2, PSA 112.79, QED 0.51
Compound (SMILES): N#Cc1nc(NCc2cccc(-c3ccoc3)c2)c2ncn(CCCO)c2n1
InChIKey: ZTYQZHLPARCVSW-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 374.4, ALogP 2.95, HBA 8, HBD 2, PSA 112.79, QED 0.51
Compound (SMILES): N#Cc1nc(NCc2cccc(-c3cccs3)c2)c2ncn(CCCO)c2n1
InChIKey: NHSUTAMAYPVEKR-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 390.47, ALogP 3.42, HBA 8, HBD 2, PSA 99.65, QED 0.5
Compound (SMILES): N#Cc1nc(NCc2cccc(-c3ccsc3)c2)c2ncn(CCCO)c2n1
InChIKey: ROQSYDCGYWIBSQ-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 390.47, ALogP 3.42, HBA 8, HBD 2, PSA 99.65, QED 0.5
Compound (SMILES): O=C(CP(=O)([O-])[O-])N(O)CCCc1cccc(Oc2ccc(Cl)c(Cl)c2)c1.[K+].[K+]
InChIKey: WKXIWUBOOBFOCM-UHFFFAOYSA-L
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase expressed in Escherichia coli cells assessed as conversion of [3H]FPP to squalene by liquid scintillation
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 434.21, ALogP 4.11, HBA 4, HBD 3, PSA 107.3, QED 0.33
Compound (SMILES): O=C(CP(=O)([O-])[O-])N(O)CCCc1cccc(Oc2ccccc2)c1.[K+].[K+]
InChIKey: QYYREVVYJUNTBK-UHFFFAOYSA-L
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase expressed in Escherichia coli cells assessed as conversion of [3H]FPP to squalene by liquid scintillation
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 365.32, ALogP 2.81, HBA 4, HBD 3, PSA 107.3, QED 0.38
Compound (SMILES): O=C(CP(=O)(O)O)NCCCc1ccc(-c2ccccc2)cc1
InChIKey: RQYBXGWKARSING-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase expressed in Escherichia coli cells assessed as conversion of [3H]FPP to squalene by liquid scintillation
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 333.32, ALogP 2.58, HBA 2, HBD 3, PSA 86.63, QED 0.54
Compound (SMILES): O=C(CS(=O)(=O)O)NCCCc1cccc(Oc2ccccc2)c1
InChIKey: HJBQXVFJHLDMPK-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase expressed in Escherichia coli cells assessed as conversion of [3H]FPP to squalene by liquid scintillation
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.41, ALogP 2.42, HBA 4, HBD 2, PSA 92.7, QED 0.56
Compound (SMILES): CN(CCCc1cccc(Oc2ccccc2)c1)C(=O)CP(=O)([O-])[O-].[K+].[K+]
InChIKey: CUQCSOIYPIZZPS-UHFFFAOYSA-L
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase expressed in Escherichia coli cells assessed as conversion of [3H]FPP to squalene by liquid scintillation
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 363.35, ALogP 3.05, HBA 3, HBD 2, PSA 87.07, QED 0.7
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(NCc2ccccc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: GDVXPWFZZWZMHU-UHFFFAOYSA-M
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells assessed as inhibition of UTP-activated intracellular calcium mobilization preincubated for 30 mins followed by UTP addition by fluo-4-dye based fluorescence assay
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 408.44, ALogP 2.9, HBA 6, HBD 3, PSA 126.56, QED 0.35
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(NCCc2ccccc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: FGUXIMRAQZCDSO-UHFFFAOYSA-M
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]PSB0413 from human platelet P2Y12 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 422.46, ALogP 2.95, HBA 6, HBD 3, PSA 126.56, QED 0.33
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2cccc3ccccc23)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: BLOBABILSRPNHR-UHFFFAOYSA-M
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 444.47, ALogP 4.19, HBA 6, HBD 3, PSA 126.56, QED 0.28
Compound (SMILES): O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N2CCC[C@@H]2C(=O)N[C@H]1Cc1ccccc1
InChIKey: FTRPHDADAQFTRY-YTFSRNRJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu receptor by cell based assay
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 487.56, ALogP 1.04, HBA 4, HBD 4, PSA 123.4, QED 0.44
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: QSSNQOOVGHTMHO-OKDNLZPVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu receptor by cell based assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 636.75, ALogP 2.15, HBA 5, HBD 5, PSA 166.49, QED 0.15
Compound (SMILES): CC(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WEBVKDVBAOYUMD-GASGPIRDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu receptor by cell based assay
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 636.75, ALogP 2.15, HBA 5, HBD 5, PSA 166.49, QED 0.15
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(N)=O
InChIKey: FCKYLHYBJRMIPQ-MLMSKLGMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu receptor by cell based assay
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 636.75, ALogP 2.15, HBA 5, HBD 5, PSA 166.49, QED 0.15
Compound (SMILES): CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WWBWUYRIIPFJJT-MLMSKLGMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu receptor by cell based assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 636.75, ALogP 2.15, HBA 5, HBD 5, PSA 166.49, QED 0.15
Compound (SMILES): CC(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WEBVKDVBAOYUMD-RTNMLALUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu receptor by cell based assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 636.75, ALogP 2.15, HBA 5, HBD 5, PSA 166.49, QED 0.15
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(N)=O
InChIKey: FCKYLHYBJRMIPQ-RTNMLALUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu receptor by cell based assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 636.75, ALogP 2.15, HBA 5, HBD 5, PSA 166.49, QED 0.15
Compound (SMILES): CC(=O)n1cc(C[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c2ccccc21
InChIKey: FZKWAAOYDMGZPT-OEJLITGSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu receptor by cell based assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 636.75, ALogP 2.1, HBA 7, HBD 4, PSA 169.62, QED 0.19
Compound (SMILES): CCCN1CCC(n2cc(CNc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)nn2)CC1
InChIKey: DATRTCJGCFQUHH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 553.47, ALogP 6.55, HBA 8, HBD 2, PSA 94.69, QED 0.26
Compound (SMILES): CC(C)N1CCC(n2cc(CNc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)nn2)CC1
InChIKey: GBYSPHCOZHPPFX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 553.47, ALogP 6.54, HBA 8, HBD 2, PSA 94.69, QED 0.27
Compound (SMILES): N#Cc1cnc2c(Cl)cc(NCc3cn(C4CCN(C5CCC5)CC4)nn3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: YGHNIYXOYMJYDH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 565.48, ALogP 6.69, HBA 8, HBD 2, PSA 94.69, QED 0.26
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)C3(C(=O)NO)CCNCC3)cc2)c2ccccc2n1
InChIKey: OVRNSWPIJUFVHN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: inhibition of human recombinant MMP2 catalytic domain
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 455.54, ALogP 2.52, HBA 7, HBD 3, PSA 117.62, QED 0.39
Compound (SMILES): C[C@H]1CN(c2nnc(Cc3ccccc3)c3ccccc23)CCN1c1ccc(C#N)cn1
InChIKey: ISXNBYFYHJAITP-IBGZPJMESA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mouse Smoothened receptor expressed in CHO-K1 cells by membrane filter binding assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 420.52, ALogP 4.2, HBA 6, HBD 0, PSA 68.94, QED 0.49
Compound (SMILES): C[C@@H]1CN(c2nnc(Cc3ccccc3)c3ccccc23)CCN1c1ccc(C#N)cn1
InChIKey: ISXNBYFYHJAITP-LJQANCHMSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 420.52, ALogP 4.2, HBA 6, HBD 0, PSA 68.94, QED 0.49
Compound (SMILES): C[C@@H]1CN(c2ccc(C#N)cn2)CCN1c1nnc(Cc2ccccc2)c2ccccc12
InChIKey: AOYORYCIQQUHIQ-LJQANCHMSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mouse Smoothened receptor expressed in CHO-K1 cells by membrane filter binding assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 420.52, ALogP 4.2, HBA 6, HBD 0, PSA 68.94, QED 0.49
Compound (SMILES): C[C@H]1CN(c2ccc(C#N)cn2)CCN1c1nnc(Cc2ccccc2)c2ccccc12
InChIKey: AOYORYCIQQUHIQ-IBGZPJMESA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mouse Smoothened receptor expressed in CHO-K1 cells by membrane filter binding assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 420.52, ALogP 4.2, HBA 6, HBD 0, PSA 68.94, QED 0.49
Compound (SMILES): N#Cc1nc(NCc2cccc(-c3cccnc3)c2)c2ncn(CCCO)c2n1
InChIKey: CTXFBWQMUWDDIK-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 385.43, ALogP 2.75, HBA 8, HBD 2, PSA 112.54, QED 0.5
Compound (SMILES): CC(C)Oc1c(Br)cccc1-c1cccc(CNc2nc(C#N)nc3c2ncn3CCCO)c1
InChIKey: YCSYUPWXKQVTEC-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 521.42, ALogP 4.91, HBA 8, HBD 2, PSA 108.88, QED 0.32
Compound (SMILES): CC(C)(C(=O)NCCCc1cccc(Oc2ccccc2)c1)P(=O)([O-])[O-].[K+].[K+]
InChIKey: RJZOFKGKBUPEQY-UHFFFAOYSA-L
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase expressed in Escherichia coli cells assessed as conversion of [3H]FPP to squalene by liquid scintillation
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 377.38, ALogP 3.48, HBA 3, HBD 3, PSA 95.86, QED 0.48
Compound (SMILES): O=C(CP(=O)([O-])[O-])NCCc1cccc(Oc2ccccc2)c1.[K+].[K+]
InChIKey: QYQSYQLOHPAUBO-UHFFFAOYSA-L
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase expressed in Escherichia coli cells assessed as conversion of [3H]FPP to squalene by liquid scintillation
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 335.3, ALogP 2.32, HBA 3, HBD 3, PSA 95.86, QED 0.67
Compound (SMILES): O=C(NO)C(CCCc1cccc(Oc2ccccc2)c1)P(=O)([O-])[O-].[K+].[K+]
InChIKey: HBTBPRVGWKPRSW-UHFFFAOYSA-L
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase expressed in Escherichia coli cells assessed as conversion of [3H]FPP to squalene by liquid scintillation
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 365.32, ALogP 2.85, HBA 4, HBD 4, PSA 116.09, QED 0.32
Compound (SMILES): O=C(CP(=O)([O-])[O-])NCCCCc1cccc(Oc2ccccc2)c1.[K+].[K+]
InChIKey: HWQUAYIYQYCQCP-UHFFFAOYSA-L
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase expressed in Escherichia coli cells assessed as conversion of [3H]FPP to squalene by liquid scintillation
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.35, ALogP 3.1, HBA 3, HBD 3, PSA 95.86, QED 0.47
Compound (SMILES): O=C(CP(=O)([O-])[O-])OCCCc1cccc(Oc2ccccc2)c1.[K+].[K+]
InChIKey: ABQFSBDLTVTJLP-UHFFFAOYSA-L
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase expressed in Escherichia coli cells assessed as conversion of [3H]FPP to squalene by liquid scintillation
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.31, ALogP 3.13, HBA 4, HBD 2, PSA 93.06, QED 0.43
Compound (SMILES): Nc1ccccc1Nc1cc(S(=O)(=O)[O-])c(N)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: MWGDCDYWKZHXBL-UHFFFAOYSA-M
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 409.42, ALogP 2.62, HBA 7, HBD 4, PSA 152.58, QED 0.3
Compound (SMILES): Nc1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1.[Na+]
InChIKey: BRJFZCXWKYXAOE-UHFFFAOYSA-M
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.42, ALogP 2.62, HBA 7, HBD 4, PSA 152.58, QED 0.3
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCNCC2)cc1
InChIKey: PVOQKYVUWAHQSO-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: inhibition of human recombinant MMP13 catalytic domain
Measurement: IC50 = 4019 nM (pChEMBL 5.400000095367432)
Descriptors: MW 352.41, ALogP 0.49, HBA 6, HBD 3, PSA 104.73, QED 0.4
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)C3(C(=O)NO)CCN(C=O)CC3)cc2)c2ccccc2n1
InChIKey: DVAPUVGZYOTZOY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: inhibition of human recombinant MMP2 catalytic domain
Measurement: IC50 = 1401 nM (pChEMBL 5.849999904632568)
Descriptors: MW 483.55, ALogP 2.39, HBA 7, HBD 2, PSA 125.9, QED 0.3
Compound (SMILES): CC(=O)N1CCC(C(=O)NO)(S(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1
InChIKey: VOYWXVODQDUTJD-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: inhibition of human recombinant MMP2 catalytic domain
Measurement: IC50 = 6958 nM (pChEMBL 5.159999847412109)
Descriptors: MW 497.57, ALogP 2.78, HBA 7, HBD 2, PSA 125.9, QED 0.4
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(C(C)=O)CC2)cc1
InChIKey: UZCHBPQXZPPPNZ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: inhibition of human recombinant MMP13 catalytic domain
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 394.45, ALogP 0.75, HBA 6, HBD 2, PSA 113.01, QED 0.43
Compound (SMILES): N#Cc1ccc(C2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)cc1
InChIKey: ZCBPOKGVMMAGFY-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 404.52, ALogP 5.48, HBA 4, HBD 0, PSA 52.81, QED 0.45
Compound (SMILES): N#Cc1ccc(N2CCN(c3cnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIKey: GYIIAGMRYYSGSS-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 405.51, ALogP 4.42, HBA 5, HBD 0, PSA 56.05, QED 0.5
Compound (SMILES): N#Cc1ccc(N2CCN(c3ncc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIKey: SACCJQYKNINQME-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 2987 nM (pChEMBL 5.53000020980835)
Descriptors: MW 405.51, ALogP 4.42, HBA 5, HBD 0, PSA 56.05, QED 0.5
Compound (SMILES): N#Cc1ccc(N2CCC(c3cn(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIKey: UHDWNJLWTHGBCP-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mouse Smoothened receptor expressed in CHO-K1 cells by membrane filter binding assay
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 392.51, ALogP 5.34, HBA 4, HBD 0, PSA 44.85, QED 0.47
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: OYXZMSRRJOYLLO-RVOWOUOISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of 25-[3H]hydroxycholesterol from GST-tagged ROR gamma ligand binding domain (unknown origin) expressed in Escherichia coli BL21 gold (DE3) cells by radioligand competition assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 402.66, ALogP 6.36, HBA 2, HBD 2, PSA 40.46, QED 0.53
Compound (SMILES): N#Cc1nc(NCc2cccc(-c3ccccc3)c2)c2ncn(CCCO)c2n1
InChIKey: XPRAVWVEAFPXFC-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 384.44, ALogP 3.36, HBA 7, HBD 2, PSA 99.65, QED 0.51
Compound (SMILES): Cc1ccccc1-c1cccc(CNc2nc(C#N)nc3c2ncn3CCCO)c1
InChIKey: OYZUGEDAXUYEJV-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 398.47, ALogP 3.67, HBA 7, HBD 2, PSA 99.65, QED 0.49
Compound (SMILES): O=C(CCCCc1cccc(Oc2ccccc2)c1)CP(=O)([O-])[O-].[K+].[K+]
InChIKey: YWVMNNNQCNTPIX-UHFFFAOYSA-L
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase expressed in Escherichia coli cells assessed as conversion of [3H]FPP to squalene by liquid scintillation
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 348.33, ALogP 3.94, HBA 3, HBD 2, PSA 83.83, QED 0.53
Compound (SMILES): O=P([O-])([O-])CS(=O)(=O)NCCCc1cccc(Oc2ccccc2)c1.[K+].[K+]
InChIKey: KTBGTSMOBYNDGE-UHFFFAOYSA-L
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase expressed in Escherichia coli cells assessed as conversion of [3H]FPP to squalene by liquid scintillation
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.38, ALogP 2.47, HBA 4, HBD 3, PSA 112.93, QED 0.45
Compound (SMILES): Cc1ccc(-c2ccc(CCCN(O)C(=O)CP(=O)(O)O)cc2)cc1
InChIKey: IEWQBBWGDSJTPP-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase expressed in Escherichia coli cells assessed as conversion of [3H]FPP to squalene by liquid scintillation
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.35, ALogP 2.99, HBA 3, HBD 3, PSA 98.07, QED 0.4
Compound (SMILES): O=C([O-])CC(=O)NCCCc1cccc(Oc2ccccc2)c1.[K+]
InChIKey: WMMPEDWPOKDWRL-UHFFFAOYSA-M
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase expressed in Escherichia coli cells assessed as conversion of [3H]FPP to squalene by liquid scintillation
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.35, ALogP 3, HBA 3, HBD 2, PSA 75.63, QED 0.58
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccccc2C(=O)O)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: UQWUDXYPYWXKKT-UHFFFAOYSA-M
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 438.42, ALogP 2.73, HBA 7, HBD 4, PSA 163.86, QED 0.28
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(S(=O)(=O)[O-])cc2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+]
InChIKey: RMYJBERGSQNQGT-UHFFFAOYSA-L
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 474.47, ALogP 2.28, HBA 8, HBD 4, PSA 180.93, QED 0.25
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccccc2O)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: MYXWNFHCAASTKL-UHFFFAOYSA-M
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 410.41, ALogP 2.74, HBA 7, HBD 4, PSA 146.79, QED 0.23
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)C3(C(=O)NO)CCN(C(=O)C(C)C)CC3)cc2)c2ccccc2n1
InChIKey: LJJFKNOMQHHBEW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: inhibition of human recombinant MMP2 catalytic domain
Measurement: IC50 = 1241 nM (pChEMBL 5.909999847412109)
Descriptors: MW 525.63, ALogP 3.42, HBA 7, HBD 2, PSA 125.9, QED 0.36
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)C3(C(=O)NO)CCN(C(=O)c4ccccc4)CC3)cc2)c2ccccc2n1
InChIKey: VNIVLVJMMLQGNQ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: inhibition of human recombinant MMP2 catalytic domain
Measurement: IC50 = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 559.64, ALogP 4.08, HBA 7, HBD 2, PSA 125.9, QED 0.26
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(C(=O)c3ccccc3)CC2)cc1
InChIKey: WUOWVIUWLFFAMY-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: inhibition of human recombinant MMP13 catalytic domain
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 456.52, ALogP 2.04, HBA 6, HBD 2, PSA 113.01, QED 0.39
Compound (SMILES): FC(F)(F)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4occc34)CC2)nc1
InChIKey: SBGNBKAOBXLSTB-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 439.44, ALogP 4.55, HBA 6, HBD 0, PSA 58.29, QED 0.46
Compound (SMILES): FC(F)(F)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccoc34)CC2)nc1
InChIKey: QJUIBOLEMOFYRT-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 439.44, ALogP 4.55, HBA 6, HBD 0, PSA 58.29, QED 0.46
Compound (SMILES): FC(F)(F)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4[nH]cnc34)CC2)nc1
InChIKey: XPUXVKSBEIUMDI-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 1549 nM (pChEMBL 5.809999942779541)
Descriptors: MW 439.45, ALogP 3.68, HBA 6, HBD 1, PSA 73.83, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N(C[C@H]2CCC(=O)N2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2C[C@@H]3CCO[C@@H]3C2)cc1
InChIKey: RPIALZPTIFOQGC-CXLNPQPMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease I47V mutant using Abz-Thr-Ile-Nle-p-nitro-Phe-Gln-Arg-NH2 as substrate after 5 mins by spectrophotometry
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 601.72, ALogP 2.23, HBA 8, HBD 3, PSA 143.5, QED 0.34
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(O)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: VLZVLXBAUVQEKH-UHFFFAOYSA-M
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 410.41, ALogP 2.74, HBA 7, HBD 4, PSA 146.79, QED 0.23
Compound (SMILES): Nc1cc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)ccc1S(=O)(=O)[O-].[Na+].[Na+]
InChIKey: ISNVDXVHWSVHMS-UHFFFAOYSA-L
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51577
Assay: Antagonist activity against rat P2X4 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.49, ALogP 1.86, HBA 9, HBD 5, PSA 206.95, QED 0.21
Compound (SMILES): Nc1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1S(=O)(=O)[O-].[Na+].[Na+]
InChIKey: GUCIZQSDEMEOAP-UHFFFAOYSA-L
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 489.49, ALogP 1.86, HBA 9, HBD 5, PSA 206.95, QED 0.21
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)C3(C(=O)NO)CCN(C(=O)c4ccncc4)CC3)cc2)c2ccccc2n1
InChIKey: RPWIXTPWMSUQKW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: inhibition of human recombinant MMP2 catalytic domain
Measurement: IC50 = 1093 nM (pChEMBL 5.960000038146973)
Descriptors: MW 560.63, ALogP 3.47, HBA 8, HBD 2, PSA 138.79, QED 0.26
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)C3(C(=O)NO)CCN(C(=O)OC(C)(C)C)CC3)cc2)c2ccccc2n1
InChIKey: IBMUIXAPDBZOLE-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: inhibition of human recombinant MMP2 catalytic domain
Measurement: IC50 = 2674 nM (pChEMBL 5.570000171661377)
Descriptors: MW 555.65, ALogP 4.17, HBA 8, HBD 2, PSA 135.13, QED 0.34
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: DIUYYSMPEUKBTJ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: inhibition of human recombinant MMP13 catalytic domain
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 452.53, ALogP 2.14, HBA 7, HBD 2, PSA 122.24, QED 0.4
Compound (SMILES): O=C1OC2(CCN(C(=O)Nc3cc(-c4ccc(Cl)cc4)no3)CC2)c2ccccc21
InChIKey: SMBZAHVWKGZUJJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: Displacement of [125I]PYY from rat NPY Y5 receptor
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 423.86, ALogP 4.69, HBA 5, HBD 1, PSA 84.67, QED 0.6
Compound (SMILES): Cc1cccc(C)c1CNc1cc(C(=O)NCCO)cn2c(C)c(C)nc12
InChIKey: GHVIMBCFLRTFHI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein as substrate
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 366.47, ALogP 2.9, HBA 5, HBD 3, PSA 78.66, QED 0.63
Compound (SMILES): CCc1cccc(C)c1CNc1cccn2c(C)c(C)nc12
InChIKey: ABOWEPDTQXMFNL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein as substrate
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 293.41, ALogP 4.43, HBA 3, HBD 1, PSA 29.33, QED 0.77
Compound (SMILES): Cc1cccc(C)c1CNc1cc(-c2c[nH]c(=O)[nH]c2=O)cn2c(C)c(C)nc12
InChIKey: QSPSYONCWQHOSB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein as substrate
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 389.46, ALogP 3.22, HBA 5, HBD 3, PSA 95.05, QED 0.5
Compound (SMILES): O=C(N[C@@H]1CCc2ccccc21)C(=O)c1c[nH]c2ccccc12
InChIKey: HPOOEGNMALNZJV-QGZVFWFLSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Inhibition of [3H]flumazenil binding to rat alpha-5-beta-3-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 304.35, ALogP 3.15, HBA 2, HBD 2, PSA 61.96, QED 0.58
Compound (SMILES): CSc1cc(Oc2ccnc3[nH]c(=O)[nH]c23)ccc1NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: UVVMZEGRQRFIQS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 509.9, ALogP 6.08, HBA 5, HBD 4, PSA 111.9, QED 0.24
Compound (SMILES): CCOCCCO[C@@H](c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)N[C@H](CN)CC2CCCCC2)C1
InChIKey: CKMOOHFTUDCCKF-AFESJLNVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in presence of human plasma by competitive radioimmunoassay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 494.12, ALogP 5.54, HBA 4, HBD 2, PSA 76.82, QED 0.37
Compound (SMILES): Nc1cc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc(C(=O)O)c1.[Na+]
InChIKey: COXHNIHYGBWVHI-UHFFFAOYSA-M
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 453.43, ALogP 2.31, HBA 8, HBD 5, PSA 189.88, QED 0.23
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Cl)cc2C(=O)O)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: KKHVMQXDZXAZND-UHFFFAOYSA-M
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 472.86, ALogP 3.39, HBA 7, HBD 4, PSA 163.86, QED 0.26
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2cc(Cl)ccc2C(=O)O)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: VVUXDFLGOLNVTN-UHFFFAOYSA-M
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 472.86, ALogP 3.39, HBA 7, HBD 4, PSA 163.86, QED 0.26
Compound (SMILES): CCNC(=O)N1CCC(C(=O)NO)(S(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1
InChIKey: XQTUJUSPSCMEOC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: inhibition of human recombinant MMP2 catalytic domain
Measurement: IC50 = 3614 nM (pChEMBL 5.440000057220459)
Descriptors: MW 526.62, ALogP 2.97, HBA 7, HBD 3, PSA 137.93, QED 0.32
Compound (SMILES): CCN(CC)C(=O)N1CCC(C(=O)NO)(S(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1
InChIKey: GKURRRNPHZGWQU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: inhibition of human recombinant MMP2 catalytic domain
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 554.67, ALogP 3.7, HBA 7, HBD 2, PSA 129.14, QED 0.32
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)C3(C(=O)NO)CCN(C)CC3)cc2)c2ccccc2n1
InChIKey: BWCDPDUCUGVEMN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: inhibition of human recombinant MMP2 catalytic domain
Measurement: IC50 = 15099 nM (pChEMBL 4.820000171661377)
Descriptors: MW 469.56, ALogP 2.87, HBA 7, HBD 2, PSA 108.83, QED 0.42
Compound (SMILES): Cc1cccc(C)c1CNc1cc(N2CCCCC2=O)cn2c(C)c(C)nc12
InChIKey: LAFOUUWSNUQMPK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein as substrate
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 376.5, ALogP 4.7, HBA 4, HBD 1, PSA 49.64, QED 0.72
Compound (SMILES): Cc1cccc(C)c1CNc1cc(-n2cccn2)cn2c(C)c(C)nc12
InChIKey: NVTYARUVRYHLSU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein as substrate
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 345.45, ALogP 4.37, HBA 5, HBD 1, PSA 47.15, QED 0.6
Compound (SMILES): Cc1cccc(C)c1CNc1cc(-n2ccccc2=O)cn2c(C)c(C)nc12
InChIKey: NMKSBEVTNZMDAE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein as substrate
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 372.47, ALogP 4.33, HBA 5, HBD 1, PSA 51.33, QED 0.58
Compound (SMILES): Cc1cccc(C)c1CNc1cc(-c2ccccn2)cn2c(C)c(C)nc12
InChIKey: CGEKXOQYPSFQKH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein as substrate
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 356.47, ALogP 5.24, HBA 4, HBD 1, PSA 42.22, QED 0.54
Compound (SMILES): Cc1cccc(C)c1CNc1cc(-n2cncn2)cn2c(C)c(C)nc12
InChIKey: YCAMYJGGAXTJHA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein as substrate
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 346.44, ALogP 3.76, HBA 6, HBD 1, PSA 60.04, QED 0.61
Compound (SMILES): O=C(N[C@@H]1CCc2ccccc21)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: KFWPQIRBHBKYME-QGZVFWFLSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P20236
Assay: Inhibition of [3H]flumazenil binding to rat alpha-3-beta-2-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 349.35, ALogP 3.06, HBA 4, HBD 2, PSA 105.1, QED 0.33
Compound (SMILES): O=C(NC1CCc2cc(F)ccc21)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: KCTWTQNQVBDHCG-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23576
Assay: Displacement of [3H]flumazenil from rat GABA-A alpha-2-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 367.34, ALogP 3.2, HBA 4, HBD 2, PSA 105.1, QED 0.32
Compound (SMILES): O=C(NC1CCc2cc([N+](=O)[O-])ccc21)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: YPSCSODEMUDTBM-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23576
Assay: Displacement of [3H]flumazenil from rat GABA-A alpha-2-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 394.34, ALogP 2.97, HBA 6, HBD 2, PSA 148.24, QED 0.29
Compound (SMILES): COc1cc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)ccc1Oc1ccnc2[nH]c(=O)[nH]c12
InChIKey: VQBCAPWCMULUPW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 493.83, ALogP 5.37, HBA 5, HBD 4, PSA 121.13, QED 0.3
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)ccc1Oc1ccnc2[nH]c(=O)[nH]c12
InChIKey: XYLXTYJZHSXFMG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 477.83, ALogP 5.67, HBA 4, HBD 4, PSA 111.9, QED 0.3
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1F
InChIKey: XQRRQHCJEABQOH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 481.79, ALogP 5.5, HBA 4, HBD 4, PSA 111.9, QED 0.29
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)c2ccccc12
InChIKey: LSPPAYVNCGWEHU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 513.86, ALogP 6.51, HBA 4, HBD 4, PSA 111.9, QED 0.22