lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(CO)nc2ccccc2c1-c1ccccc1
InChIKey: YEJPDQREQRKUNO-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from human recombinant NK1 receptor expressed in CHO cells after 90 mins
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 504.43, ALogP 6.36, HBA 3, HBD 2, PSA 62.22, QED 0.31
Compound (SMILES): CCCCCCCCCC[C@H]1CC[C@H]2[C@H](O)CCCN2C1
InChIKey: ASQOQJYHIYYTEJ-GBESFXJTSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Concentration required to inhibit rat liver 2,3-oxidosqualene-lanosterol cyclase
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 295.51, ALogP 4.75, HBA 2, HBD 1, PSA 23.47, QED 0.62
Compound (SMILES): CN(Cc1ccccc1)Cc1nc2ccccc2c(-c2ccccc2)c1C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: FAMLZMYNJFMLTL-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against human Tachykinin receptor 1 expressed in astrocytoma UC11MG cells using [125I]- SP radioligand
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 607.6, ALogP 8.5, HBA 3, HBD 1, PSA 45.23, QED 0.18
Compound (SMILES): O=C1c2ccccc2C(=O)C1c1ccc(Cl)cc1
InChIKey: NJDUWAXIURWWLN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase activity in RBL-1 cells.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 256.69, ALogP 3.5, HBA 2, HBD 0, PSA 34.14, QED 0.73
Compound (SMILES): CCc1nc2c([N+](=O)[O-])c(OC3CCN(C(C)=N)CC3)ccc2n1Cc1ccc2ccc(C(=N)N)cc2c1
InChIKey: JPZAPLAFJYUWQP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for the inhibitory potency against Coagulation factor Xa
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 513.6, ALogP 4.83, HBA 7, HBD 3, PSA 147.15, QED 0.14
Compound (SMILES): CCc1nc2ccc(OC3CCN(C(C)=N)CC3)cc2n1Cc1cccc(-c2ccc(C(=N)N)cc2)c1
InChIKey: NCFLYHHOMLLYCQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for the inhibitory potency against Coagulation factor Xa
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 494.64, ALogP 5.44, HBA 5, HBD 3, PSA 104.01, QED 0.24
Compound (SMILES): CSc1ccc(C2C(=O)c3ccccc3C2=O)cc1
InChIKey: DUPNDGNGVHBLFT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase activity in RBL-1 cells.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 268.34, ALogP 3.57, HBA 3, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): Ic1ccccc1CN[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
InChIKey: WSLTYZVXORBNLB-KAYWLYCHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against human Tachykinin receptor 1 expressed in astrocytoma UC11MG cells using [125I]- SP radioligand
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 508.45, ALogP 5.68, HBA 2, HBD 1, PSA 15.27, QED 0.43
Compound (SMILES): COc1cccc(-c2cc3c(c(=O)o2)C(=O)C2[C@@]4(C)CC[C@H](O)[C@@](C)(CO)C4C[C@H](O)[C@@]2(C)O3)c1
InChIKey: MOTFHVTUJOZZAG-AAJGEYFASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase
Measurement: IC50 > 93000 nM (pChEMBL 4.0320000648498535)
Descriptors: MW 484.55, ALogP 2.81, HBA 8, HBD 3, PSA 126.43, QED 0.61
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1ccccc1-3
InChIKey: BZKUYNBAFQJRDM-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro displacement of [3H]8-OH-DPAT binding to rat hippocampal 5-hydroxytryptamine 1A receptor
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 235.33, ALogP 3.44, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): CN1C(=S)OC(C)(C)c2cc(-c3cccc(Br)c3)ccc21
InChIKey: SIMDIPRHWWBILA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration on alkaline phosphatase activity in human T47D breast carcinoma cell line.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.29, ALogP 5.1, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): CCCC[C@@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCC(=O)C=C12
InChIKey: UYOQAIUOBLCZNG-CQPDLKSQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration was tested on Cytochrome P450 19A1 in human placental microsomes 20 (microg) of protein incubated for 20 min
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 342.52, ALogP 5.5, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)C(=O)O
InChIKey: WMUIIGVAWPWQAW-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transactivation using receptor transactivation assay against hPPAR alpha
Measurement: EC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 419.48, ALogP 5.04, HBA 5, HBD 1, PSA 68.23, QED 0.52
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(CBr)nc2ccccc2c1-c1ccccc1
InChIKey: UIBQKGCCXYTNSB-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against human Tachykinin receptor 1 expressed in astrocytoma UC11MG cells using [125I]- SP radioligand
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 567.33, ALogP 7.76, HBA 2, HBD 1, PSA 41.99, QED 0.2
Compound (SMILES): SC1=Nc2ccc(-c3cccc(Cl)c3)cc2C(Cc2ccccc2)(Cc2ccccc2)O1
InChIKey: FNXHYOFYGFDMGS-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration on alkaline phosphatase activity in human T47D breast carcinoma cell line.
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 456.01, ALogP 7.64, HBA 2, HBD 1, PSA 21.59, QED 0.31
Compound (SMILES): CC1(Cc2ccccc2)OC(S)=Nc2ccc(-c3cccc(Cl)c3)cc21
InChIKey: JSOJTUILYANJMW-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration on alkaline phosphatase activity in human T47D breast carcinoma cell line.
Measurement: EC50 = 88.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 379.91, ALogP 6.41, HBA 2, HBD 1, PSA 21.59, QED 0.52
Compound (SMILES): CC1(c2ccccc2)OC(S)=Nc2ccc(-c3cccc(Cl)c3)cc21
InChIKey: YBBTTYFZWTXGQD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration on alkaline phosphatase activity in human T47D breast carcinoma cell line.
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 365.89, ALogP 6.22, HBA 2, HBD 1, PSA 21.59, QED 0.53
Compound (SMILES): CCCCCCCCCC[C@@H]1CC[C@H]2[C@H](O)CCCN2C1
InChIKey: ASQOQJYHIYYTEJ-CEXWTWQISA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Concentration required to inhibit rat liver 2,3-oxidosqualene-lanosterol cyclase (OSC)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 295.51, ALogP 4.75, HBA 2, HBD 1, PSA 23.47, QED 0.62
Compound (SMILES): CCC[C@@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCC(=O)C=C12
InChIKey: GPQZGTVZFASECT-XTORZRHISA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration was tested on Cytochrome P450 19A1 in human placental microsomes 20 (microg) of protein incubated for 20 min
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 328.5, ALogP 5.11, HBA 2, HBD 0, PSA 34.14, QED 0.71
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(CN)nc2ccccc2c1-c1ccccc1
InChIKey: BQDJZPXUORQZMS-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against human Tachykinin receptor 1 expressed in astrocytoma UC11MG cells using [125I]- SP radioligand
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 517.47, ALogP 6.67, HBA 3, HBD 1, PSA 59.22, QED 0.3
Compound (SMILES): CC1(C)OC(S)=Nc2c(Br)cc(-c3ccc(Cl)c(F)c3)cc21
InChIKey: LGCLNWPGTFJGOQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration on alkaline phosphatase activity in human T47D breast carcinoma cell line.
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 400.7, ALogP 6.09, HBA 2, HBD 1, PSA 21.59, QED 0.57
Compound (SMILES): CCN1C(=S)OC(C)(C)c2cc(-c3cc(F)cc(C#N)c3)ccc21
InChIKey: CFQMMYOYPCDNTL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration on alkaline phosphatase activity in human T47D breast carcinoma cell line.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.42, ALogP 4.74, HBA 3, HBD 0, PSA 36.26, QED 0.74
Compound (SMILES): C=CCc1cc2c(cc1O)C(C)(C)C(Cc1ccc(OC)cc1)O2
InChIKey: ASYNVUZEFUTORE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Tested for its inhibitory activity against arachidonic acid in rat 5-lipoxygenase.
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 324.42, ALogP 4.41, HBA 3, HBD 1, PSA 38.69, QED 0.83
Compound (SMILES): COc1ccc(C2C(=O)c3ccccc3C2=O)cc1
InChIKey: XRCFXMGQEVUZFC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 252.27, ALogP 2.86, HBA 3, HBD 0, PSA 43.37, QED 0.77
Compound (SMILES): O=C1c2ccccc2C(=O)C1c1ccc(F)cc1
InChIKey: NASXCEITKQITLD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase activity in RBL-1 cells.
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 240.23, ALogP 2.99, HBA 2, HBD 0, PSA 34.14, QED 0.72
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)O)cc2)cc1-c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: CLRWWCPGUDJRNE-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transcriptional activation in CV-1 cells expressing Retinoic acid receptor alpha
Measurement: AC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 398.55, ALogP 7.38, HBA 1, HBD 1, PSA 37.3, QED 0.5
Compound (SMILES): CCc1nc2cc(OC3CCN(C(C)=N)CC3)ccc2n1Cc1ccc(-c2cccc(C(=N)N)c2)cc1
InChIKey: JOJOIJJNZOVEKT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for the inhibitory potency against Coagulation factor Xa
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 494.64, ALogP 5.44, HBA 5, HBD 3, PSA 104.01, QED 0.24
Compound (SMILES): N#Cc1cccc(-c2ccc3c(c2)C2(CCCCC2)OC(S)=N3)c1
InChIKey: SHWQSMSSKKIGRW-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration on alkaline phosphatase activity in human T47D breast carcinoma cell line.
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 334.44, ALogP 5.33, HBA 3, HBD 1, PSA 45.38, QED 0.72
Compound (SMILES): CCC1(CC)OC(S)=Nc2ccc(-c3cccc([N+](=O)[O-])c3)cc21
InChIKey: COIUOECSBDDSNQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration on alkaline phosphatase activity in human T47D breast carcinoma cell line.
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 342.42, ALogP 5.22, HBA 4, HBD 1, PSA 64.73, QED 0.47
Compound (SMILES): COc1ccc(CC2SC(=O)NC2=O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1
InChIKey: NFFXEUUOMTXWCX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity for Peroxisome proliferator activated receptor alpha (PPAR alpha)
Measurement: Kd = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 438.43, ALogP 3.54, HBA 5, HBD 2, PSA 84.5, QED 0.72
Compound (SMILES): CCO[C@H](Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)C(=O)O
InChIKey: WMUIIGVAWPWQAW-XMMPIXPASA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Receptor binding affinity to human Peroxisome proliferator activated receptor alpha against [3H]-NNC 0061-4655 radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.48, ALogP 5.04, HBA 5, HBD 1, PSA 68.23, QED 0.52
Compound (SMILES): CCC1(CC)OC(S)=Nc2ccc(-c3cccc(Cl)c3)cc21
InChIKey: HWFFFZIEYMMDDC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration on alkaline phosphatase activity in human T47D breast carcinoma cell line.
Measurement: EC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 331.87, ALogP 5.97, HBA 2, HBD 1, PSA 21.59, QED 0.69
Compound (SMILES): CCCN1[C@H](C)C[C@H]2c3c(cccc3OC)CC[C@H]21
InChIKey: FWQJZNALGBTYNB-BPLDGKMQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus, used [3H]8-OH-DPAT as radioligand
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 259.39, ALogP 3.6, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): C=CCN1CCC2Cc3c(O)cccc3C[C@H]21
InChIKey: GNOHLPXINNYCLR-TYZXPVIJSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus, used [3H]8-OH-DPAT as radioligand
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 229.32, ALogP 2.37, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): C=CCC1(C)OC(S)=Nc2ccc(-c3cccc(Cl)c3)cc21
InChIKey: UXICZAAUDQWRQA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration on alkaline phosphatase activity in human T47D breast carcinoma cell line.
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 329.85, ALogP 5.75, HBA 2, HBD 1, PSA 21.59, QED 0.56
Compound (SMILES): CC1OC(S)=Nc2ccc(-c3cccc(F)c3)cc21
InChIKey: NAQUDAIOMWNXJF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration on alkaline phosphatase activity in human T47D breast carcinoma cell line.
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 273.33, ALogP 4.5, HBA 2, HBD 1, PSA 21.59, QED 0.76
Compound (SMILES): CC1(C)OC(S)=Nc2c(Br)cc(-c3cc(F)cc(C#N)c3)cc21
InChIKey: RILXTHFMVLBOPN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration on alkaline phosphatase activity in human T47D breast carcinoma cell line.
Measurement: EC50 = 80.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 391.26, ALogP 5.31, HBA 3, HBD 1, PSA 45.38, QED 0.67
Compound (SMILES): Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: JDJHTJNBMZSSLK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity at human peroxidase proliferator activated receptor gamma (hPPARgamma)
Measurement: IC50 = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 457.53, ALogP 6.18, HBA 5, HBD 1, PSA 81.79, QED 0.32
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O
InChIKey: CXGTZJYQWSUFET-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity for human peroxisome proliferator activated receptor alpha
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 408.47, ALogP 2.68, HBA 6, HBD 1, PSA 99.13, QED 0.57
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1ccc([N+](=O)[O-])cc1
InChIKey: PHBJJKVNDZUAGC-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Binding affinity to Nav 1.2 (unknown origin)
Measurement: Ki = 65560 nM (pChEMBL 4.179999828338623)
Descriptors: MW 268.23, ALogP 2.4, HBA 4, HBD 0, PSA 80.52, QED 0.48
Compound (SMILES): CNCc1nc2ccccc2c(-c2ccccc2)c1C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: KUPDICLCUUMCDF-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against human Tachykinin receptor 1 expressed in astrocytoma UC11MG cells using [125I]- SP radioligand
Measurement: IC50 = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 517.47, ALogP 6.59, HBA 3, HBD 2, PSA 54.02, QED 0.28
Compound (SMILES): CC1(C)OC(S)=Nc2c(Br)cc(-c3ccc(C#N)c(F)c3)cc21
InChIKey: GNKOPWLHLUFXJA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration on alkaline phosphatase activity in human T47D breast carcinoma cell line.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.26, ALogP 5.31, HBA 3, HBD 1, PSA 45.38, QED 0.67
Compound (SMILES): CCc1nc2c(NC(C)=O)c(OC3CCN(C(C)=N)CC3)ccc2n1Cc1ccc2ccc(C(=N)N)cc2c1
InChIKey: IMFOAYUDZBQOFF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for the inhibitory potency against Coagulation factor Xa
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 525.66, ALogP 4.88, HBA 6, HBD 4, PSA 133.11, QED 0.2
Compound (SMILES): CN1C(=S)OC(C)(C)c2cc(-c3cc(F)cc(Br)c3)ccc21
InChIKey: AAZLXHMTANMOOL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration on alkaline phosphatase activity in human T47D breast carcinoma cell line.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.28, ALogP 5.24, HBA 2, HBD 0, PSA 12.47, QED 0.63
Compound (SMILES): O=C(CCCN1CCC(NC(=O)c2ccccc2)CC1)c1ccccc1
InChIKey: VVSOHUNZJUMVHS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity was tested on human Alpha-1A adrenergic receptor
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 350.46, ALogP 3.54, HBA 3, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): Oc1cc2c(cc1CCCOc1ccccc1)OC(CCc1ccccc1)C2
InChIKey: WPWMIRXEAPDWIV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Tested for its inhibitory activity against arachidonic acid in rat 5-lipoxygenase.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 374.48, ALogP 5.34, HBA 3, HBD 1, PSA 38.69, QED 0.54
Compound (SMILES): C=CCc1c(O)ccc2c1CC(CCc1ccccc1)O2
InChIKey: WQCCAPLJOCDURD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Tested for its inhibitory activity against arachidonic acid in rat 5-lipoxygenase.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 280.37, ALogP 4.06, HBA 2, HBD 1, PSA 29.46, QED 0.84
Compound (SMILES): CCCCC(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCc3c(cccc3N(C)C)C2)NC1=O
InChIKey: HBIFBDPJBOXLAF-CGCPGLDKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin receptor (hMC4R).
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 1032.26
Compound (SMILES): CCCCC(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCc3c(cccc3C(C)C)C2)NC1=O
InChIKey: WTILZTLRGPPYOW-MWAUWXHKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin receptor (hMC4R).
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1031.27
Compound (SMILES): COCc1nc2ccccc2c(-c2ccccc2)c1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SGGSCEPQSJZAAL-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against human Tachykinin receptor 1 expressed in astrocytoma UC11MG cells using [125I]- SP radioligand
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 532.48, ALogP 7.36, HBA 3, HBD 0, PSA 42.43, QED 0.24
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)O)cc2)cc1-c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: CCGXUTGFPUFBMA-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transcriptional activation in CV-1 cells expressing Retinoic acid receptor alpha
Measurement: AC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 412.57, ALogP 7.68, HBA 1, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1cnc2ccccc2c1-c1ccccc1
InChIKey: HOXMJKBXEYOSML-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against human Tachykinin receptor 1 expressed in astrocytoma UC11MG cells using [125I]- SP radioligand
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 488.43, ALogP 7.21, HBA 2, HBD 0, PSA 33.2, QED 0.28
Compound (SMILES): Cc1nc2ccccc2c(-c2ccccc2)c1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CEKXKDBQOLAVMC-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against human Tachykinin receptor 1 expressed in astrocytoma UC11MG cells using [125I]- SP radioligand
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 502.46, ALogP 7.52, HBA 2, HBD 0, PSA 33.2, QED 0.27
Compound (SMILES): CC1(C)OC(S)=Nc2ccc(-c3cc(Br)cc(C#N)c3)cc21
InChIKey: MPDWRXDQABCNLP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration on alkaline phosphatase activity in human T47D breast carcinoma cell line.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.27, ALogP 5.17, HBA 3, HBD 1, PSA 45.38, QED 0.7
Compound (SMILES): CC1=C2NCC3C(CC[C@@]4(C)C3CC[C@@H]4C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)[C@@]2(C)CCC1=O
InChIKey: VEBGFZDIXSWIAZ-NLVWCVCDSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Binding affinity for human 5 alpha reductase 1 isozyme
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 542.56, ALogP 6.97, HBA 3, HBD 2, PSA 58.2, QED 0.4
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCN1CCOCC1
InChIKey: WOSBEBRTYHKLTR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor kinase activity at a concentration of 2 uM of ATP
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 432.88, ALogP 3.89, HBA 7, HBD 1, PSA 68.74, QED 0.61
Compound (SMILES): C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)Nc1ccccc1
InChIKey: NEXQLYFTKBAWDD-KFFMOSLCSA-N
Target: 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14060
Assay: Binding affinity for 3-beta-hydroxysteroid dehydrogenase
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 392.54, ALogP 4.54, HBA 3, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCN1CCN(C)CC1
InChIKey: GSFNVLNOUTVLFC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of fms-like tyrosine kinase receptor (Flt-1) kinase activity at a concentration of 2 uM of ATP
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 445.93, ALogP 3.8, HBA 7, HBD 1, PSA 62.75, QED 0.59
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(CCCNC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)CC1
InChIKey: UBEGVPCWEXAFEJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity was tested on CEC-pretreated rat hippocampus Alpha-1A adrenergic receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 530.07, ALogP 5.67, HBA 5, HBD 1, PSA 65.79, QED 0.31
Compound (SMILES): Cc1c(-c2ccccc2)oc2c(C(=O)NCCCN3CCN(c4ccccc4OC(C)C)CC3)cccc2c1=O
InChIKey: AJGRLCBBNXKRHK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity was tested on CEC-pretreated rat hippocampus Alpha-1A adrenergic receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 539.68, ALogP 5.5, HBA 6, HBD 1, PSA 75.02, QED 0.28
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1
InChIKey: MNHDKMDLOJSCGN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO cell membranes
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 417.55, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: WOJPQMHAJQJQJK-XXRHFDIKSA-N
Target: 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14060
Assay: Binding affinity for 3-beta-hydroxysteroid dehydrogenase
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 482.67, ALogP 5.81, HBA 3, HBD 2, PSA 58.2, QED 0.58
Compound (SMILES): CC1(C)OC(S)=Nc2ccc(-c3cc(C#N)cc(C#N)c3)cc21
InChIKey: JFVUMXTYUNVCJF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration on alkaline phosphatase activity in human T47D breast carcinoma cell line.
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 319.39, ALogP 4.28, HBA 4, HBD 1, PSA 69.17, QED 0.8
Compound (SMILES): CC1(C)OC(S)=Nc2ccc(-c3cc(Cl)cc(C#N)c3)cc21
InChIKey: HDYOFEAGTBBGEN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration on alkaline phosphatase activity in human T47D breast carcinoma cell line.
Measurement: EC50 = 44.9 nM (pChEMBL 7.349999904632568)
Descriptors: MW 328.82, ALogP 5.06, HBA 3, HBD 1, PSA 45.38, QED 0.74
Compound (SMILES): CC1(C)OC(S)=Nc2ccc(-c3ccc(F)c(Cl)c3)cc21
InChIKey: IUQHQDMKFBMQME-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration on alkaline phosphatase activity in human T47D breast carcinoma cell line.
Measurement: EC50 = 79.5 nM (pChEMBL 7.099999904632568)
Descriptors: MW 321.8, ALogP 5.33, HBA 2, HBD 1, PSA 21.59, QED 0.7
Compound (SMILES): C=CCc1cc2c(cc1O)C(C)(C)C(CCc1ccc(OC)cc1)O2
InChIKey: VOADRUOFYKAFQL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Tested for its inhibitory activity against arachidonic acid in rat 5-lipoxygenase.
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 338.45, ALogP 4.8, HBA 3, HBD 1, PSA 38.69, QED 0.77
Compound (SMILES): Cc1c(O[C@@H](C)c2ccc(CC(C)C)cc2)ccc(C(=O)Nc2ccccc2OCCCC(=O)O)c1C
InChIKey: XWNSOVPLENXWNU-QHCPKHFHSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31214
Assay: Compound was tested in vitro for inhibitory activity against type 1 5-alpha reductase Isozyme homogenated from rat epididymis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 503.64, ALogP 7.14, HBA 4, HBD 2, PSA 84.86, QED 0.26
Compound (SMILES): CN1C(=O)CC[C@@H]2c3ccc(Cl)cc3CC[C@H]21
InChIKey: WQBIOEFDDDEARX-CHWSQXEVSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P24008
Assay: Binding affinity on rat 5-alpha reductase-1 isozyme
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 249.74, ALogP 2.99, HBA 1, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCCc1c(OCCCc2cc3c(cc2O)CC(CCc2ccccc2)O3)ccc(C(C)=O)c1O
InChIKey: SJONRTDCBUYMFS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Tested for its inhibitory activity against arachidonic acid in rat 5-lipoxygenase.
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 474.6, ALogP 6.2, HBA 5, HBD 2, PSA 75.99, QED 0.26
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@@H](CO)CCSC)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: PMLQJXADXWPWHU-GOSISDBHSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration against prostaglandin G/H synthase 1
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 475.01, ALogP 4.07, HBA 6, HBD 2, PSA 80.56, QED 0.49
Compound (SMILES): CN(C)c1ccc(C2C(=O)c3ccccc3C2=O)cc1
InChIKey: BVXHKFRCTLLFTR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase activity in RBL-1 cells.
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 265.31, ALogP 2.92, HBA 3, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIKey: QDGZDCVAUDNJFG-FXQIFTODSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 277.28, ALogP -0.83, HBA 7, HBD 4, PSA 130.05, QED 0.53
Compound (SMILES): CCCCc1nc(Cl)c(CC(=O)O)n1Cc1ccccc1Cl
InChIKey: PQRKWOSQTRDIPE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]angiotensin II receptor specific binding to rat mesenteric arteries
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 341.24, ALogP 4.21, HBA 3, HBD 1, PSA 55.12, QED 0.82
Compound (SMILES): COc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)C1
InChIKey: CPVZPPFHQBIJNB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine receptor D4
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 427.93, ALogP 3.7, HBA 4, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): CC1(C)OC(S)=Nc2ccc(-c3cc(Cl)cc(Cl)c3)cc21
InChIKey: IACXCHAZSQLGJN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration on alkaline phosphatase activity in human T47D breast carcinoma cell line.
Measurement: EC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 338.26, ALogP 5.84, HBA 2, HBD 1, PSA 21.59, QED 0.65
Compound (SMILES): C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: IQDPQNZYVDAQDB-XXRHFDIKSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human 5-alpha reductase-1 at a concentration of 5 microL after pre-incubation for 10 minutes
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 551.56, ALogP 7.11, HBA 3, HBD 2, PSA 58.2, QED 0.43
Compound (SMILES): CCCc1cc2c(cc1O)C(C)C(Cc1ccc(OC)cc1)O2
InChIKey: ZFVTXNKIVWXHKR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: The compound was tested for its inhibitory activity against arachidonic acid in rat 5-lipoxygenase
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 312.41, ALogP 4.46, HBA 3, HBD 1, PSA 38.69, QED 0.89
Compound (SMILES): COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCC1CCN(C)CC1
InChIKey: OORQGKRPXSYBAR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of fms-like tyrosine kinase receptor (Flt-1) kinase activity at a concentration of 2 uM of ATP
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 489.39, ALogP 5.39, HBA 6, HBD 1, PSA 59.51, QED 0.48
Compound (SMILES): Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1
InChIKey: DRZDMSPFGPTPER-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 272.69, ALogP 2.72, HBA 3, HBD 1, PSA 63.4, QED 0.64
Compound (SMILES): CN(C)CC[C@H]1CN(C)C(=S)c2cc(Cl)cnc2O1
InChIKey: MSWSTFGMFSCANV-JTQLQIEISA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibition of [3H]mepyramine binding to the Histamine H1 receptor in guinea pig cortex
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 299.83, ALogP 2.06, HBA 4, HBD 0, PSA 28.6, QED 0.8
Compound (SMILES): CN(C)CC[C@@H]1CN(C)C(=S)c2cccnc2O1
InChIKey: DPPDPATYPQFYDL-SNVBAGLBSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibition of [3H]mepyramine binding to the histamine receptor in guinea pig cortex
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 265.38, ALogP 1.4, HBA 4, HBD 0, PSA 28.6, QED 0.77
Compound (SMILES): CN1C[C@@H](CCN2CCC2)Oc2ncc(Cl)cc2C1=S
InChIKey: TTZNDWMUJXPGIQ-LLVKDONJSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibition of [3H]mepyramine binding to the histamine receptor in guinea pig cortex
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 311.84, ALogP 2.2, HBA 4, HBD 0, PSA 28.6, QED 0.8
Compound (SMILES): O=C(c1ccc(-c2ccc(OCCCN3CCOCC3)cc2)cc1)N1CCOCC1
InChIKey: SUSCRCGESBAMOT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human recombinant H3 receptor
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 410.51, ALogP 2.93, HBA 5, HBD 0, PSA 51.24, QED 0.66
Compound (SMILES): CCN(CC)CCCOc1ccc(-c2ccc(C(=O)N3CCC(C)CC3)cc2)cc1
InChIKey: GVTYNYBEBVWRFJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human recombinant H3 receptor
Measurement: Ki = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 408.59, ALogP 5.34, HBA 3, HBD 0, PSA 32.78, QED 0.53
Compound (SMILES): COc1cc(NC(=O)C(=O)NC(C)(C)c2ccccc2)ccc1-c1cnco1
InChIKey: JRSWWHVWCZEBSH-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 379.42, ALogP 3.34, HBA 5, HBD 2, PSA 93.46, QED 0.66
Compound (SMILES): COc1cc(NC(=O)C(=O)NC(C)(C)C(=O)O)ccc1-c1cnco1
InChIKey: HCQJFKOPTAOXNT-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.33, ALogP 1.27, HBA 6, HBD 3, PSA 130.76, QED 0.69
Compound (SMILES): CN1C[C@H](CCN2CCC2)Oc2ncc(Cl)cc2C1=S
InChIKey: TTZNDWMUJXPGIQ-NSHDSACASA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibition of [3H]mepyramine binding to the Histamine H1 receptor in guinea pig cortex
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 311.84, ALogP 2.2, HBA 4, HBD 0, PSA 28.6, QED 0.8
Compound (SMILES): CN(C)CCC(c1ccc(Cl)cc1)c1ccc(Cl)cn1
InChIKey: WSNDRKOLHPSTJY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibition of [3H]mepyramine binding to the Histamine H1 receptor in guinea pig cortex
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 309.24, ALogP 4.47, HBA 2, HBD 0, PSA 16.13, QED 0.81
Compound (SMILES): CN(C)CCC(c1ccccn1)c1ccc(Cl)cn1
InChIKey: QDLPMDNTFNXMQC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibition of [3H]mepyramine binding to the Histamine H1 receptor in guinea pig cortex
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 275.78, ALogP 3.21, HBA 3, HBD 0, PSA 29.02, QED 0.84
Compound (SMILES): CNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)C(CC(C)C)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1
InChIKey: JAJRKQPDHKTRGI-ZBAATNBSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against recombinant matrix metalloprotease-1 (MMP-1).
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 550.64, ALogP 4.89, HBA 4, HBD 4, PSA 115.73, QED 0.23
Compound (SMILES): CC(C)[C@@H](NC(=O)C(Cc1ccccc1)CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
InChIKey: TVBUDTWGDVKZLU-DXISBFFWSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of endothelin-converting enzyme in human umbilical vein endothelial cells
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 580.62, ALogP 4.84, HBA 5, HBD 4, PSA 142.03, QED 0.2
Compound (SMILES): CC1CCN(C(=O)c2ccc(-c3ccc(OCCCN4CC[C@H](O)C4)cc3)cc2)CC1
InChIKey: ZRDMIXKRGONFQT-DEOSSOPVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human recombinant H3 receptor
Measurement: Ki = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 422.57, ALogP 4.06, HBA 4, HBD 1, PSA 53.01, QED 0.68
Compound (SMILES): C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)N1CCOCC1
InChIKey: ACOCIZXLRWIONJ-PAJIOFOTSA-N
Target: 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14060
Assay: Binding affinity for 3-beta-hydroxysteroid dehydrogenase
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 386.54, ALogP 2.76, HBA 4, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NC(C)(C)CO)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: MBLSUSPJGSASBD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration against prostaglandin G/H synthase 1
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 428.92, ALogP 3.73, HBA 5, HBD 2, PSA 80.56, QED 0.63
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCN(C)c1ccncc1
InChIKey: HTZZYCNEQVCJJB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: In vitro vascular endothelial growth factor receptor 1 inhibitory activity at 2 uM of ATP.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 453.91, ALogP 5.08, HBA 7, HBD 1, PSA 72.4, QED 0.4
Compound (SMILES): CN(C)CC[C@@H]1CN(C)C(=S)c2cc(Cl)cnc2O1
InChIKey: MSWSTFGMFSCANV-SNVBAGLBSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibition of [3H]mepyramine binding to the histamine receptor in guinea pig cortex
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 299.83, ALogP 2.06, HBA 4, HBD 0, PSA 28.6, QED 0.8
Compound (SMILES): Cc1c(C(=O)c2ccc3c(c2)OC(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)O3)c2ccccc2n1CCCC(=O)O
InChIKey: SWSOLWZGKLCZDP-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration was tested on human 5-alpha reductase 1 isozyme
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 586.47, ALogP 8.02, HBA 5, HBD 1, PSA 77.76, QED 0.19
Compound (SMILES): COc1cc(NC(=O)C(=O)NC(C)(C)CN(C)C)ccc1-c1cnco1
InChIKey: WCGUNBGJDAKQDV-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 360.41, ALogP 1.75, HBA 6, HBD 2, PSA 96.7, QED 0.76
Compound (SMILES): Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1
InChIKey: JTEGQNOMFQHVDC-NKWVEPMBSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 229.26, ALogP -0.59, HBA 7, HBD 2, PSA 90.37, QED 0.7
Compound (SMILES): CC1CCN(C(=O)c2ccc(-c3ccc(OCCCN4[C@@H](C)CC[C@@H]4C)cc3)cc2)CC1
InChIKey: WWSWVZCIHWNVED-GOTSBHOMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human recombinant H3 receptor
Measurement: Ki = 0.6026 nM (pChEMBL 9.220000267028809)
Descriptors: MW 434.62, ALogP 5.87, HBA 3, HBD 0, PSA 32.78, QED 0.51
Compound (SMILES): CC(C)N(C(=O)[C@H]1CCC2C3C=CC4=CC(C(=O)O)=CC[C@]4(C)C3CC[C@@]21C)C(C)C
InChIKey: YNWNNHNPVXWHLN-RCFJZYRUSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against Steroid 5-alpha-reductase was determined in human prostatic tissue expressed as apparent inhibition constant; Range is 7-12
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 425.61, ALogP 5.61, HBA 2, HBD 1, PSA 57.61, QED 0.64
Compound (SMILES): CN(C(=O)Cc1ccccc1)[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: ZENOFYULYVVPCE-VUGWUCEWSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [125I]- HO-LVA from human Vasopressin V1a receptor in membranes of CHO cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1111.28
Compound (SMILES): CC[C@H](C)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: ZSYGHBADRJNZOU-AWEZNQCLSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration against prostaglandin G/H synthase 1
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 412.92, ALogP 4.76, HBA 4, HBD 1, PSA 60.33, QED 0.63
Compound (SMILES): CC[C@@H](C)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: ZSYGHBADRJNZOU-CQSZACIVSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration against prostaglandin G/H synthase 1
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 412.92, ALogP 4.76, HBA 4, HBD 1, PSA 60.33, QED 0.63
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(-c3cccc(-c4ccc(C(=O)O)cc4)n3)ccc21
InChIKey: WVHLPGUOXHALCP-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transcriptional activation in CV-1 cells expressing Retinoic acid receptor alpha
Measurement: AC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 385.51, ALogP 6.46, HBA 2, HBD 1, PSA 50.19, QED 0.56
Compound (SMILES): CNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)C(CC(C)C)CP(=O)(O)Cc1cccc(CCc2ccccc2)c1
InChIKey: DEVSZOOQQVOWML-FUJFQHJFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against recombinant matrix metalloprotease-1 (MMP-1).
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 564.66, ALogP 5.08, HBA 4, HBD 4, PSA 115.73, QED 0.2
Compound (SMILES): COc1ccccc1N1CCN(c2nc3ccccc3s2)CC1
InChIKey: FSPUGBPPYQTYLN-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]BRL-43694 binding to rat 5-hydroxytryptamine 3 receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.44, ALogP 3.63, HBA 5, HBD 0, PSA 28.6, QED 0.74
Compound (SMILES): c1ccc2sc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc2c1
InChIKey: BYHKGNWKJMGHGE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 353.45, ALogP 3.35, HBA 6, HBD 0, PSA 37.83, QED 0.72
Compound (SMILES): CCN(CC)CCCOc1ccc(-c2ccc(C(=O)N3[C@@H](C)CC[C@@H]3C)cc2)cc1
InChIKey: FLYWWCRTJJKAIV-SFTDATJTSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human recombinant H3 receptor
Measurement: Ki = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 408.59, ALogP 5.48, HBA 3, HBD 0, PSA 32.78, QED 0.52
Compound (SMILES): CC(C)NCCCOc1ccc(-c2ccc(C(=O)N3[C@@H](C)CC[C@@H]3C)cc2)cc1
InChIKey: YZLRCAHWLPEQFF-PMACEKPBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human recombinant H3 receptor
Measurement: Ki = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 394.56, ALogP 5.13, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): COC(=O)C(C)(C)NC(=O)C(=O)Nc1ccc(-c2cnco2)c(OC)c1
InChIKey: MVUGQWXQRSMXPE-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 361.35, ALogP 1.36, HBA 7, HBD 2, PSA 119.76, QED 0.61
Compound (SMILES): SC1=Nc2ccc(-c3cccc(Cl)c3)cc2C12CCCCC2
InChIKey: LFOKDLJVIJPCIT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration of progesterone receptor agonist induction of alkaline phosphatase activity in human T47D breast carcinoma cells
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 327.88, ALogP 6.18, HBA 1, HBD 1, PSA 12.36, QED 0.6
Compound (SMILES): O=C(O)CCNC(=O)C(Cc1ccccc1)CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: ZXQUHVRIMPPGIY-FXDYGKIASA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of endothelin-converting enzyme in human umbilical vein endothelial cells
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 552.56, ALogP 4.2, HBA 5, HBD 4, PSA 142.03, QED 0.22
Compound (SMILES): N=C(N)NCCCC(NC(=O)C(Cc1ccccc1)CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
InChIKey: KZGJMDFWRSCWQN-KGRUDDIFSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of endothelin-converting enzyme in human umbilical vein endothelial cells
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 637.67, ALogP 3.44, HBA 6, HBD 7, PSA 203.93, QED 0.05
Compound (SMILES): CCCCC(NC(=O)C(Cc1ccccc1)CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
InChIKey: AWDVWUQBYLGBCA-BVDFDZHASA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of endothelin-converting enzyme in human umbilical vein endothelial cells
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 594.65, ALogP 5.37, HBA 5, HBD 4, PSA 142.03, QED 0.16
Compound (SMILES): CCOc1ccccc1N1CCN(c2nc3ccccc3s2)CC1
InChIKey: CVQCHUZYRQWPMY-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]BRL-43694 binding to rat 5-hydroxytryptamine 3 receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.46, ALogP 4.02, HBA 5, HBD 0, PSA 28.6, QED 0.72
Compound (SMILES): O=C(c1ccc(-c2ccc(OCCCN3CCCC3)cc2)cc1)N1CCCC1
InChIKey: KINYVKAOICLKCC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human recombinant H3 receptor
Measurement: Ki = 1.122 nM (pChEMBL 8.949999809265137)
Descriptors: MW 378.52, ALogP 4.45, HBA 3, HBD 0, PSA 32.78, QED 0.67
Compound (SMILES): CN1CCN(c2nc(N)nc3ccccc23)CC1
InChIKey: GORRKRHEHKVTEB-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in HEK cell membranes
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 243.31, ALogP 0.96, HBA 5, HBD 1, PSA 58.28, QED 0.81