lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CC2(CCN(C(=O)NC3CCc4ccccc4C3)CC2)Oc2ccccc21
InChIKey: RSJUYPGFGAQOLP-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human microsomal epoxide hydrolase
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 390.48, ALogP 3.75, HBA 3, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): CN(C)c1cccc(-c2cccc(CNc3nc(C#N)nc4c3ncn4CCCO)c2)c1
InChIKey: KRPQJLQXOMQLEZ-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 427.51, ALogP 3.43, HBA 8, HBD 2, PSA 102.89, QED 0.44
Compound (SMILES): N#Cc1nc(NCc2cccc(-c3ccc(Cl)cc3)c2)c2ncn(CCCO)c2n1
InChIKey: OOFYLAAQDHCYFX-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 418.89, ALogP 4.01, HBA 7, HBD 2, PSA 99.65, QED 0.47
Compound (SMILES): COC(=O)c1cccc(-c2cccc(CNc3nc(C#N)nc4c3ncn4CCCO)c2)c1
InChIKey: PNAOPWGEIDEZMT-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 442.48, ALogP 3.15, HBA 9, HBD 2, PSA 125.95, QED 0.4
Compound (SMILES): CC(C)N1CCC(Nc2ccc3[nH]c(C(=O)N4CCOCC4)cc3c2)CC1
InChIKey: SCFIWGDFNXLWQX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO cells by GTPgamma[35S] binding assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 370.5, ALogP 2.93, HBA 4, HBD 2, PSA 60.6, QED 0.87
Compound (SMILES): CCOC(=O)c1cc2cc(C(=O)O)ccc2[nH]1
InChIKey: CAVYPAYXEMVXMS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO cells by GTPgamma[35S] binding assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 233.22, ALogP 2.04, HBA 3, HBD 2, PSA 79.39, QED 0.79
Compound (SMILES): O=C(c1ccc2c(c1)cc(C(=O)N1CCOCC1)n2CC(F)(F)F)N1CCN(C2CCC2)CC1
InChIKey: JYHISTRLDOWQMN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO cells by GTPgamma[35S] binding assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 478.52, ALogP 2.99, HBA 5, HBD 0, PSA 58.02, QED 0.68
Compound (SMILES): Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Nc3ncnc4ccc([N+](=O)[O-])cc34)cc2)c1
InChIKey: DMZNDLZAGFMTCP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Activity of wild type chicken c N-terminal His-tagged Src expressed in Escherichia coli BL21 (DE3)
Measurement: Kd = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 536.6, ALogP 6.72, HBA 8, HBD 3, PSA 139.9, QED 0.16
Compound (SMILES): Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Nc3ncnc4ccc(N)cc34)cc2)c1
InChIKey: ZKESOLNZMJUNTF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Activity of wild type chicken c N-terminal His-tagged Src expressed in Escherichia coli BL21 (DE3)
Measurement: Kd = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 506.61, ALogP 6.39, HBA 7, HBD 4, PSA 122.78, QED 0.2
Compound (SMILES): CCC(=O)Nc1ccc2ncnc(Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccc(C)c4)cc3)c2c1
InChIKey: FQVDDJWQBNAYCH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL T315I mutant (unknown origin)-mediated phosphorylation of biotinylated poly-Glu-Tyr preincubated for 30 to 60 mins prior to substrate addition by TR-FRET assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 562.68, ALogP 7.16, HBA 7, HBD 4, PSA 125.86, QED 0.17
Compound (SMILES): CCC#CCOc1cc(CNc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: KHAMFOORFHTJFN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPARgamma receptor by filtration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 569.65, ALogP 7.6, HBA 5, HBD 2, PSA 67.79, QED 0.25
Compound (SMILES): CCC#CCOc1cc(COC2CCOCC2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: ZCKPNGWVLHEGFP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.65, ALogP 5.67, HBA 6, HBD 1, PSA 74.22, QED 0.41
Compound (SMILES): CCC#CCOc1cc(COC2CCCC2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: KAECBKOTTYPVDM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 494.65, ALogP 6.43, HBA 5, HBD 1, PSA 64.99, QED 0.38
Compound (SMILES): CCC#CCOc1cc(COCC2CC2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: XENYHKPTFFTRLB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPARgamma receptor by filtration assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 480.63, ALogP 5.9, HBA 5, HBD 1, PSA 64.99, QED 0.4
Compound (SMILES): O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1c[nH]c2ccccc12
InChIKey: GIZJWWQFOGQPRY-GCXHJFECSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]diprenorphine from rat cloned KOR expressed in CHO cells after 90 mins by scintillation counting analysis
Measurement: Ki = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 577.69, ALogP 2.65, HBA 4, HBD 4, PSA 123.4, QED 0.28
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]1Cc1ccccc1
InChIKey: GIZJWWQFOGQPRY-RRGQHJHPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta receptor by cell based assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 577.69, ALogP 2.65, HBA 4, HBD 4, PSA 123.4, QED 0.28
Compound (SMILES): O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)N[C@H]1Cc1ccccc1
InChIKey: YTXYSUHLDDXFGK-RRGQHJHPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta receptor by cell based assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 593.68, ALogP 2.36, HBA 5, HBD 5, PSA 143.63, QED 0.23
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(O)cc1
InChIKey: YMZQUJVCPUZHJG-RRGQHJHPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta receptor by cell based assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 593.68, ALogP 2.36, HBA 5, HBD 5, PSA 143.63, QED 0.23
Compound (SMILES): O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N2CCC[C@@H]2C(=O)N[C@H]1Cc1ccccc1
InChIKey: NMGCCCXRAFVYBR-RRGQHJHPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta receptor by cell based assay
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 593.68, ALogP 2.36, HBA 5, HBD 5, PSA 143.63, QED 0.23
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCC(N3Cc4cccc(F)c4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: HBOINTMVWRSZQS-SSEXGKCCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 expressed in insect microsomes by AMMC assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 644.8, ALogP 4.62, HBA 5, HBD 3, PSA 116.91, QED 0.36
Compound (SMILES): N#Cc1ccc(N2CCN(c3nnc(Cc4ccc(F)cc4)c4ccccc34)CC2)nc1
InChIKey: PZHMWEYKHTVOIV-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 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 424.48, ALogP 3.95, HBA 6, HBD 0, PSA 68.94, QED 0.49
Compound (SMILES): N#Cc1ccc(N2CCN(c3nnc(Cc4cccc(Cl)c4)c4ccccc34)CC2)nc1
InChIKey: UWCQBFHABOTGRR-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 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 440.94, ALogP 4.47, HBA 6, HBD 0, PSA 68.94, QED 0.47
Compound (SMILES): N#Cc1ccc(N2CCN(c3nnc(Cc4ccc(Cl)cc4)c4ccccc34)CC2)nc1
InChIKey: HZYOJTRPVYPKHR-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 440.94, ALogP 4.47, HBA 6, HBD 0, PSA 68.94, QED 0.47
Compound (SMILES): N#Cc1ccc(Cc2nnc(N3CCN(c4ccc(C#N)cn4)CC3)c3ccccc23)cc1
InChIKey: FEGUPQZONWIBEH-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
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 human Smoothened receptor expressed in CHO-K1 cells by membrane filter binding assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 431.5, ALogP 3.69, HBA 7, HBD 0, PSA 92.73, QED 0.49
Compound (SMILES): COc1ccc(-c2cccc(CNc3nc(C#N)nc4c3ncn4CCCO)c2)cc1
InChIKey: NASGVNPYCNAHQR-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 414.47, ALogP 3.37, HBA 8, HBD 2, PSA 108.88, QED 0.45
Compound (SMILES): C=Cc1cccc(-c2cccc(CNc3nc(C#N)nc4c3ncn4CCCO)c2)c1
InChIKey: PMVGCPHYTUXQDM-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 410.48, ALogP 4, HBA 7, HBD 2, PSA 99.65, QED 0.46
Compound (SMILES): C=Cc1ccc(-c2cccc(CNc3nc(C#N)nc4c3ncn4CCCO)c2)cc1
InChIKey: ZNBRPMTXGJMBHD-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 410.48, ALogP 4, HBA 7, HBD 2, PSA 99.65, QED 0.46
Compound (SMILES): Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Nc3ncnc4ccc([N+](=O)[O-])cc34)c2)c1
InChIKey: KYFLIYLKGJJPKB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Activity of human N-terminal His-tagged p38alpha expressed in Escherichia coli BL21 (DE3)
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 536.6, ALogP 6.72, HBA 8, HBD 3, PSA 139.9, QED 0.16
Compound (SMILES): Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Nc3ncnc4ccc(N)cc34)c2)c1
InChIKey: MWDKKNFEOXEAEC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Activity of wild type chicken c N-terminal His-tagged Src expressed in Escherichia coli BL21 (DE3)
Measurement: Kd = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 506.61, ALogP 6.39, HBA 7, HBD 4, PSA 122.78, QED 0.2
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]1Cc1cccc(O)c1
InChIKey: NXAWTNITTPJQAL-RRGQHJHPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta receptor by cell based assay
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 593.68, ALogP 2.36, HBA 5, HBD 5, PSA 143.63, QED 0.23
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta receptor by cell based assay
Measurement: Ki > 1000 nM (pChEMBL 6)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta receptor by cell based assay
Measurement: Ki > 1000 nM (pChEMBL 6)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta receptor by cell based assay
Measurement: Ki > 1000 nM (pChEMBL 6)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta receptor by cell based assay
Measurement: Ki > 1000 nM (pChEMBL 6)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta receptor by cell based assay
Measurement: Ki > 1000 nM (pChEMBL 6)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]diprenorphine from rat KOP stably expressed in CHO cell membrane
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta receptor by cell based assay
Measurement: Ki > 1000 nM (pChEMBL 6)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 539.45, ALogP 6.16, HBA 8, HBD 2, PSA 94.69, QED 0.29
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: 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 = 366 nM (pChEMBL 6.440000057220459)
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), Homo sapiens
UniProt: Q99835
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 human Smoothened receptor expressed in CHO-K1 cells by membrane filter binding assay
Measurement: IC50 = 2929 nM (pChEMBL 5.53000020980835)
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: 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 > 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), Homo sapiens
UniProt: Q99835
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 human Smoothened receptor expressed in CHO-K1 cells by membrane filter binding assay
Measurement: IC50 = 391 nM (pChEMBL 6.409999847412109)
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-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(-c3ccc4ccccc4c3)c2)c2ncn(CCCO)c2n1
InChIKey: BILXHJBONVDEDN-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 390.47, ALogP 3.42, HBA 8, HBD 2, PSA 99.65, QED 0.5
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2cccc3ccccc23)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: BLOBABILSRPNHR-UHFFFAOYSA-M
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2 receptor expressed in astrocytoma cells assessed as inhibition of intracellular calcium mobilization
Measurement: IC50 = 6670 nM (pChEMBL 5.179999828338623)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta receptor by cell based assay
Measurement: Ki > 1000 nM (pChEMBL 6)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta 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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta 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-MLMSKLGMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta 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](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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta 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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta 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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta 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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta 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: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
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: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 553.47, ALogP 6.54, HBA 8, HBD 2, PSA 94.69, QED 0.27
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)C3(C(=O)NO)CCNCC3)cc2)c2ccccc2n1
InChIKey: OVRNSWPIJUFVHN-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: inhibition of human recombinant MMP13 catalytic domain
Measurement: IC50 = 8624 nM (pChEMBL 5.059999942779541)
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: 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 = 79 nM (pChEMBL 7.099999904632568)
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), Homo sapiens
UniProt: Q99835
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 human Smoothened receptor expressed in CHO-K1 cells by membrane filter binding assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
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), Homo sapiens
UniProt: Q99835
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 human Smoothened receptor expressed in CHO-K1 cells by membrane filter binding assay
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
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: 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 = 25 nM (pChEMBL 7.599999904632568)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 521.42, ALogP 4.91, HBA 8, HBD 2, PSA 108.88, QED 0.32
Compound (SMILES): Nc1ccccc1Nc1cc(S(=O)(=O)[O-])c(N)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: MWGDCDYWKZHXBL-UHFFFAOYSA-M
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 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 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 409.42, ALogP 2.62, HBA 7, HBD 4, PSA 152.58, QED 0.3
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)C3(C(=O)NO)CCN(C=O)CC3)cc2)c2ccccc2n1
InChIKey: DVAPUVGZYOTZOY-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: inhibition of human recombinant MMP13 catalytic domain
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: inhibition of human recombinant MMP13 catalytic domain
Measurement: IC50 = 1336 nM (pChEMBL 5.869999885559082)
Descriptors: MW 497.57, ALogP 2.78, HBA 7, HBD 2, PSA 125.9, QED 0.4
Compound (SMILES): N#Cc1ccc(C2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)cc1
InChIKey: ZCBPOKGVMMAGFY-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 > 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: 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 > 5000 nM (pChEMBL 5.301000118255615)
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: 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 > 5000 nM (pChEMBL 5.301000118255615)
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), Homo sapiens
UniProt: Q99835
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 human Smoothened receptor expressed in CHO-K1 cells by membrane filter binding assay
Measurement: IC50 = 401 nM (pChEMBL 6.400000095367432)
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: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: GPCR PRESTO-Tango dose-response in agonist mode with target: GPR183
Measurement: EC50 = 104.88 nM (pChEMBL 6.980000019073486)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
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: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 398.47, ALogP 3.67, HBA 7, HBD 2, PSA 99.65, QED 0.49
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccccc2C(=O)O)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: UQWUDXYPYWXKKT-UHFFFAOYSA-M
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 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 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 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 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 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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: inhibition of human recombinant MMP13 catalytic domain
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: inhibition of human recombinant MMP13 catalytic domain
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 559.64, ALogP 4.08, HBA 7, HBD 2, PSA 125.9, QED 0.26
Compound (SMILES): FC(F)(F)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4occc34)CC2)nc1
InChIKey: SBGNBKAOBXLSTB-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
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 human Smoothened receptor expressed in CHO-K1 cells by membrane filter binding assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
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: 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 > 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: 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 > 5000 nM (pChEMBL 5.301000118255615)
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 L76V mutant using Abz-Thr-Ile-Nle-p-nitro-Phe-Gln-Arg-NH2 as substrate after 5 mins by spectrophotometry
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
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: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2 receptor expressed in astrocytoma cells assessed as inhibition of intracellular calcium mobilization
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
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: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]PSB0413 from human platelet P2Y12 receptor
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
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: 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 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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: inhibition of human recombinant MMP13 catalytic domain
Measurement: IC50 = 349 nM (pChEMBL 6.460000038146973)
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: inhibition of human recombinant MMP13 catalytic domain
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 555.65, ALogP 4.17, HBA 8, HBD 2, PSA 135.13, QED 0.34
Compound (SMILES): Cc1cccc(C)c1CNc1cc(C(=O)NCCO)cn2c(C)c(C)nc12
InChIKey: GHVIMBCFLRTFHI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
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: 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 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 304.35, ALogP 3.15, HBA 2, HBD 2, PSA 61.96, QED 0.58
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 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 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 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 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 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 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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: inhibition of human recombinant MMP13 catalytic domain
Measurement: IC50 = 835 nM (pChEMBL 6.079999923706055)
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: inhibition of human recombinant MMP13 catalytic domain
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: inhibition of human recombinant MMP13 catalytic domain
Measurement: IC50 = 1451 nM (pChEMBL 5.840000152587891)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
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-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 = 95 nM (pChEMBL 7.019999980926514)
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: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Displacement of [3H]flumazenil from rat GABA-A alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
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: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Displacement of [3H]flumazenil from rat GABA-A alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 394.34, ALogP 2.97, HBA 6, HBD 2, PSA 148.24, QED 0.29
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: ZHWWUNQUSCAJKE-CQPWUTEUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I][Nle4,Dphe7]-alpha-MSH from human MC4R expressed in HEK293 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 965.13, ALogP 0.2, HBA 10, HBD 10, PSA 311.57, QED 0.09