lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)CC(=O)C(=O)N1CCCC[C@H]1C(=O)OCCC/N=C(S)/N=C1\C=CC(=C2c3ccc(O)cc3Oc3cc(O)ccc32)C(C(=O)O)=C1
InChIKey: OPKFEZVEEVXWRP-RFYLIDLWSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity of compound for FK506 binding protein 12
Measurement: Ki = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 701.8, ALogP 5.63, HBA 9, HBD 4, PSA 175.39, QED 0.06
Compound (SMILES): CC1=C(NCCCN2CCN(CCCN)CC2)C(=O)c2c(O)cccc2C1=O
InChIKey: LOGUPSSZMNTALP-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 386.5, ALogP 0.99, HBA 7, HBD 3, PSA 98.9, QED 0.57
Compound (SMILES): CC1=C(NCCCNCCCCNCCCN)C(=O)c2ccccc2C1=O
InChIKey: GZFRYIAWJXNYJU-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 372.51, ALogP 1.63, HBA 6, HBD 4, PSA 96.25, QED 0.39
Compound (SMILES): CC1=C(CCCCNC(=O)OC(C)(C)C)C(=O)c2ccccc2C1=O
InChIKey: QPRSTVFKPNOCSS-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 343.42, ALogP 4.08, HBA 4, HBD 1, PSA 72.47, QED 0.82
Compound (SMILES): CC1=C(CCNC(=O)OC(C)(C)C)C(=O)c2ccccc2C1=O
InChIKey: ARDSFNTYAWJFAN-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 315.37, ALogP 3.3, HBA 4, HBD 1, PSA 72.47, QED 0.93
Compound (SMILES): CC1=C(CCCCCC(=O)NCCCCNCCCNC(=O)CCCCCC2=C(C)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O
InChIKey: JCXBGBYHJIAXJG-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 681.87, ALogP 6.67, HBA 7, HBD 3, PSA 138.51, QED 0.13
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCCCN1CCC(C2CCCCC2)CC1
InChIKey: BDTGPPGDWDIRIY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards 5-hydroxytryptamine receptor 7 on rat hypothalamus membranes using [3H]5-CT as radioligand.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 440.65, ALogP 5.81, HBA 3, HBD 0, PSA 40.62, QED 0.51
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(Cc3cc(C)n(-c4cccc(C(=N)N)c4)n3)S(C)(=O)=O)cc2)CC1
InChIKey: KMVBQTLUYWSPIQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration to factor Xa
Measurement: IC50 = 934 nM (pChEMBL 6.03000020980835)
Descriptors: MW 523.66, ALogP 3.27, HBA 7, HBD 3, PSA 141.39, QED 0.31
Compound (SMILES): Cc1cc(CN(c2ccc(-c3ccccc3S(N)(=O)=O)cc2)S(C)(=O)=O)nn1-c1cccc(C(=N)N)c1
InChIKey: KQWJYHINBPOPOK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration to factor Xa
Measurement: IC50 = 3933 nM (pChEMBL 5.409999847412109)
Descriptors: MW 538.66, ALogP 2.75, HBA 7, HBD 3, PSA 165.23, QED 0.23
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)C1C2CC3CC(C2)CC1C3)C(=O)N[C@H](CC(=O)O)Cc1ccccc1
InChIKey: LACRWWBFLYVSDD-SFMDGOMNSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type A receptor in the rat pancreas.
Measurement: IC50 = 69.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 541.69, ALogP 4.86, HBA 3, HBD 4, PSA 111.29, QED 0.29
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)C1C2CC3CC(C2)CC1C3)C(=O)N[C@H](CNC(=O)CCC(=O)O)Cc1ccccc1
InChIKey: VCASOFCWRBBFPL-JWZQQOIUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type A receptor in the rat pancreas.
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 612.77, ALogP 4.37, HBA 4, HBD 5, PSA 140.39, QED 0.2
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)C1C2CC3CC(C2)CC1C3)C(=O)N[C@H](CNC(=O)/C=C/C(=O)O)Cc1ccccc1
InChIKey: ZNXFVKZELXQZCI-PKIUTDBJSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type A receptor in the rat pancreas.
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 610.76, ALogP 4.14, HBA 4, HBD 5, PSA 140.39, QED 0.2
Compound (SMILES): CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1
InChIKey: KQXKVJAGOJTNJS-HNNXBMFYSA-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 = 27795.9 nM (pChEMBL 4.559999942779541)
Descriptors: MW 291.44, ALogP 3.47, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): Cc1ccccc1C(=O)c1ccc(Nc2ccccc2)cc1Cl
InChIKey: VPTQOJQQTLPBGP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity determined against human mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 321.81, ALogP 5.62, HBA 2, HBD 1, PSA 29.1, QED 0.63
Compound (SMILES): Cc1ccccc1C(=O)c1ccc(N(C)c2ccccc2N)cc1Cl
InChIKey: GIBQUDGWUOVOMR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity determined against human mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 350.85, ALogP 5.23, HBA 3, HBD 1, PSA 46.33, QED 0.52
Compound (SMILES): CCOC(=O)Nc1ccccc1Nc1ccc(C(=O)c2ccccc2C)c(Cl)c1
InChIKey: ZDVAPIURGKFNMX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity determined against human mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 408.89, ALogP 6.19, HBA 4, HBD 2, PSA 67.43, QED 0.48
Compound (SMILES): CN(CCCc1c(N)nc(N)nc1O)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: FSMSLEVHAQLDLW-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition activity against Glycinamide ribonucleotide transformylase (GAR-TFase) from L cell
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 446.46, ALogP 0.46, HBA 9, HBD 6, PSA 204.99, QED 0.28
Compound (SMILES): CC1=C(O)c2ccccc2C(=O)/C1=N\CCCN1CCN(C)CC1
InChIKey: FALQLITXWZAKLX-JZJYNLBNSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 327.43, ALogP 2.25, HBA 5, HBD 1, PSA 56.14, QED 0.86
Compound (SMILES): O=C(O)c1ccccc1C(=O)NCCc1ccc(Br)cc1
InChIKey: GXBIXECSXGJVHK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: Inhibition of pig kidney aldose reductase (ALR2)
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 348.2, ALogP 3.12, HBA 2, HBD 2, PSA 66.4, QED 0.87
Compound (SMILES): CC(C)C(NC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: TVBXEIUTDFUCCT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 357.39, ALogP -0.71, HBA 5, HBD 4, PSA 155.66, QED 0.5
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(Cc3cccc(-c4cccc(C(=N)N)c4)c3)S(C)(=O)=O)cc2)CC1
InChIKey: NSNKLQDKIRIFBD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration to factor Xa
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 519.67, ALogP 4.44, HBA 5, HBD 3, PSA 123.57, QED 0.3
Compound (SMILES): CC1=C(NCCCCN)C(=O)c2c(O)cccc2C1=O
InChIKey: CBUBFEXHIISARR-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 274.32, ALogP 1.37, HBA 5, HBD 3, PSA 92.42, QED 0.71
Compound (SMILES): CC1=C(CCC(=O)O)C(=O)c2ccccc2C1=O
InChIKey: XDYLYDATVANZFF-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 244.25, ALogP 2.25, HBA 3, HBD 1, PSA 71.44, QED 0.88
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)C1C2CC3CC(C2)CC1C3)C(=O)N[C@H](CO)Cc1ccccc1
InChIKey: RJUFHBSFLMKSJK-AUIJHKDYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type A receptor in the rat pancreas.
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 513.68, ALogP 4.38, HBA 3, HBD 4, PSA 94.22, QED 0.34
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCCN1CCN(c2ccccc2)CC1
InChIKey: HDWOTMHKEURJPF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to 5HT7 (unknown origin)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 421.57, ALogP 3.95, HBA 4, HBD 0, PSA 43.86, QED 0.57
Compound (SMILES): CS(=O)(=O)N(Cc1ccc2ccc(C(=N)N)cc2c1)c1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIKey: NEADDJFFXHODFW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration to factor Xa
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 508.63, ALogP 3.4, HBA 5, HBD 3, PSA 147.41, QED 0.26
Compound (SMILES): CCNC(=O)Nc1ccccc1Nc1ccc(C(=O)c2ccccc2C)c(Cl)c1
InChIKey: SALBEPPKTYADGM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity determined against human mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 407.9, ALogP 5.76, HBA 3, HBD 3, PSA 70.23, QED 0.45
Compound (SMILES): O=C(O)Cn1cnc2c(O)nc(Nc3ccccc3)nc21
InChIKey: BCRLJJVCUZUELT-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of HSV-1 thymidine kinase, 1 uM [3H]thymidine and ATP as phosphate donor
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 285.26, ALogP 1.36, HBA 7, HBD 3, PSA 113.16, QED 0.66
Compound (SMILES): COc1ccc(-c2ccc(C(=O)CCc3ccc4ccccc4c3C(=O)NO)cc2)cc1
InChIKey: SJEZCZDPHRGCGU-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Stromelysin (MMP-3)
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 425.48, ALogP 5.45, HBA 4, HBD 2, PSA 75.63, QED 0.23
Compound (SMILES): CN1CCN(c2nc(NCCCc3ccccc3)nc(NCCc3ccc(O)cc3)n2)CC1
InChIKey: NHTJJZKDVJPZAK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity towards human Estrogen receptor 2 using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 447.59, ALogP 3.03, HBA 8, HBD 3, PSA 89.44, QED 0.41
Compound (SMILES): NC(=O)N(O)CC1=Cc2cc(Oc3ccccc3)ccc2OCC1
InChIKey: AAMLFGWTUJRCRM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibition in guinea pig PMNs was determined based on LTB4 production
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 326.35, ALogP 3.41, HBA 4, HBD 2, PSA 85.02, QED 0.67
Compound (SMILES): COc1oc(=O)c2cc(N)ccc2c1Cl
InChIKey: AMDGKLWVCUXONP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase mediated amyloid beta level reduction in HEK293 cells expressing APP after 72 hrs by chemiluminescence assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 225.63, ALogP 2.04, HBA 4, HBD 1, PSA 65.46, QED 0.75
Compound (SMILES): C=C(c1c[nH]cn1)C1CCNCC1
InChIKey: SHLFGPWXEGNEBK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibitory activity determined by the inhibition of cAMP- stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H3 receptor
Measurement: EC50 = 2.344 nM (pChEMBL 8.630000114440918)
Descriptors: MW 177.25, ALogP 1.42, HBA 2, HBD 2, PSA 40.71, QED 0.72
Compound (SMILES): N#C[C@H](CCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
InChIKey: MXYZRWQQCYFNLZ-VXKWHMMOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Equilibrium dissociation constant determined using fluorescence based competitive binding assay towards Cathepsin S
Measurement: Kd = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 426.56, ALogP 3.01, HBA 4, HBD 2, PSA 94.46, QED 0.67
Compound (SMILES): CC(C)(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C#N)CCc1ccccc1
InChIKey: HXYKZFPAKIQGQS-OALUTQOASA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Equilibrium dissociation constant determined using fluorescence based competitive binding assay towards Cathepsin S
Measurement: Kd = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 400.52, ALogP 2.47, HBA 4, HBD 2, PSA 94.46, QED 0.74
Compound (SMILES): CN1CCN(c2nc(NCCc3ccc(O)cc3)nc(SCCCc3ccccc3)n2)CC1
InChIKey: WEMVJEIGVSUDQG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity towards human Estrogen receptor 2 using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 464.64, ALogP 3.71, HBA 8, HBD 2, PSA 77.41, QED 0.35
Compound (SMILES): CN1CCN(c2nc(NCCCc3ccccc3)nc(NCc3ccc(O)cc3)n2)CC1
InChIKey: RTJMIJZJDCZBFG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity towards human Estrogen receptor 2 using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 433.56, ALogP 2.99, HBA 8, HBD 3, PSA 89.44, QED 0.44
Compound (SMILES): CC(C)S(=O)(=O)N1CCN(c2nc(NCCc3ccc(O)cc3)nc(N(C)CCCc3ccc(Cl)cc3)n2)CC1
InChIKey: CFVFVUZJSMVOEC-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity towards human Estrogen receptor 2 using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 588.18, ALogP 3.81, HBA 9, HBD 2, PSA 114.79, QED 0.33
Compound (SMILES): Oc1ccc(CCNc2nc(NCCCc3ccc(Cl)cc3)nc(N3CCNCC3)n2)cc1
InChIKey: AEXKCVYSHOYUNV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity towards human Estrogen receptor 2 using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 468.01, ALogP 3.34, HBA 8, HBD 4, PSA 98.23, QED 0.34
Compound (SMILES): CC(C)(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C#N)COCc1ccccc1
InChIKey: SXIIFTDRVOJBPT-MOPGFXCFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Equilibrium dissociation constant determined using fluorescence based competitive binding assay towards Cathepsin S
Measurement: Kd = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 416.52, ALogP 2.06, HBA 5, HBD 2, PSA 103.69, QED 0.68
Compound (SMILES): [N-]=[N+]=Nc1ccc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1I
InChIKey: DGGQFCKCVDYJDO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro inhibition of [3H]5-HT (2 nM) binding to 5-hydroxytryptamine 1A receptor from bovine hippocampus
Measurement: IC50 = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 501.29, ALogP 5.62, HBA 3, HBD 0, PSA 55.24, QED 0.23
Compound (SMILES): C(=C1CCNCC1)c1c[nH]cn1
InChIKey: JMLMXWQMJKUERA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibitory activity determined by the inhibition of cAMP- stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H3 receptor
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 163.22, ALogP 1.18, HBA 2, HBD 2, PSA 40.71, QED 0.65
Compound (SMILES): [N-]=[N+]=Nc1cccc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIKey: QBWDPICEHBTNKL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro inhibition of [3H]5-HT (2 nM) binding to 5-hydroxytryptamine 1A receptor from bovine hippocampus
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 375.4, ALogP 5.01, HBA 3, HBD 0, PSA 55.24, QED 0.42
Compound (SMILES): Cc1nc(CN2CCN(c3nc(NCCc4ccc(O)cc4)nc(N(C)CCCc4ccc(Cl)cc4)n3)CC2)cs1
InChIKey: PVIFHDOPIPOZGE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity towards human Estrogen receptor 2 using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 593.2, ALogP 5.04, HBA 10, HBD 2, PSA 93.54, QED 0.23
Compound (SMILES): CN1CCN(c2nc(NCCc3ccc(O)cc3)nc(NC3CCc4ccccc43)n2)CC1
InChIKey: MAUFRWSTBICIPT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity towards human Estrogen receptor 2 using [3H]17-beta-estradiol as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 445.57, ALogP 3.08, HBA 8, HBD 3, PSA 89.44, QED 0.51
Compound (SMILES): c1ccc(-n2nnc3ccccc32)cc1
InChIKey: ZBJLUVHQIPUCPM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 195.22, ALogP 2.42, HBA 3, HBD 0, PSA 30.71, QED 0.6
Compound (SMILES): Fc1ccc(C(Oc2ccc(Cl)c(Cl)c2)C2CCCNC2)cc1
InChIKey: XWBPISXEMVNFRZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 354.25, ALogP 5.25, HBA 2, HBD 1, PSA 21.26, QED 0.81
Compound (SMILES): N#Cc1ccc(OC(c2ccc(F)cc2)C2CCCNC2)cc1
InChIKey: NAUGJIPCCWPJEN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 310.37, ALogP 3.82, HBA 3, HBD 1, PSA 45.05, QED 0.93
Compound (SMILES): Oc1ccc(CCNc2nc(NC/C=C/c3ccccc3)nc(N3CCNCC3)n2)cc1
InChIKey: MYWMXSJPLVTXFS-QPJJXVBHSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity towards human Estrogen receptor 2 using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 431.54, ALogP 2.77, HBA 8, HBD 4, PSA 98.23, QED 0.41
Compound (SMILES): Oc1ccc(CCNc2nc(NCCc3ccccc3)nc(N3CCNCC3)n2)cc1
InChIKey: KUTNKZOUCQQIIX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity towards human Estrogen receptor 2 using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 419.53, ALogP 2.3, HBA 8, HBD 4, PSA 98.23, QED 0.42
Compound (SMILES): Oc1ccc(CCNc2nc(NCCCc3ccccc3)nc(N3CCNCC3)n2)cc1
InChIKey: CHVWALVAKFEZLK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity towards human Estrogen receptor 2 using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 433.56, ALogP 2.69, HBA 8, HBD 4, PSA 98.23, QED 0.36
Compound (SMILES): c1nc(CC2CCCCN2)c[nH]1
InChIKey: DLZVJIHUEYGTJF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibitory activity determined by the inhibition of cAMP- stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H3 receptor
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 165.24, ALogP 1.09, HBA 2, HBD 2, PSA 40.71, QED 0.69
Compound (SMILES): CCC(=O)CCN1CCN(c2nc(NCCc3ccc(O)cc3)nc(N(C)CCCc3ccc(Cl)cc3)n2)CC1
InChIKey: TUVJIFINMSRIRU-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity towards human Estrogen receptor 2 using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 566.15, ALogP 4.45, HBA 9, HBD 2, PSA 97.72, QED 0.29
Compound (SMILES): CNCC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: RTHCYVBBDHJXIQ-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 309.33, ALogP 4.44, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): Fc1ccc(OC(c2ccc(F)cc2)C2CCCNC2)cc1
InChIKey: CNLNLRSKSQWGOC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 303.35, ALogP 4.08, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Nc1ccc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1I
InChIKey: SRQUFBCRUHYBHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro inhibition of [3H]DPAT (1 nM) binding to 5-HT1A receptor from bovine hippocampus
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 475.3, ALogP 4.26, HBA 3, HBD 1, PSA 32.5, QED 0.53
Compound (SMILES): CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCN(Cc3ccncc3)CC2)n1
InChIKey: BMBRGXHCBMOLNP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity towards human Estrogen receptor 2 using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 573.15, ALogP 4.67, HBA 9, HBD 2, PSA 93.54, QED 0.25
Compound (SMILES): O=[N+]([O-])c1ccc(OC(CCN2CCN(c3noc4ccccc34)CC2)c2ccccc2)cc1
InChIKey: CAEVTCNGVAGFQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: Ki = 53.3 nM (pChEMBL 7.269999980926514)
Descriptors: MW 458.52, ALogP 5.07, HBA 7, HBD 0, PSA 84.88, QED 0.27
Compound (SMILES): COc1ccc(OC(c2ccc(F)cc2)C2CCCNC2)cc1
InChIKey: GHRXOERWFGLWFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 315.39, ALogP 3.95, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): COS(N)(=O)=O
InChIKey: FIYXUOWXHWJDAM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II.
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 111.12, ALogP -1.16, HBA 3, HBD 1, PSA 69.39, QED 0.46
Compound (SMILES): CN1CCN(c2nc(NCCCCc3ccccc3)nc(NCCc3ccc(O)cc3)n2)CC1
InChIKey: AYHUOEMBVSDVSF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity towards human Estrogen receptor 2 using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 461.61, ALogP 3.42, HBA 8, HBD 3, PSA 89.44, QED 0.37
Compound (SMILES): COc1cc2nc(-c3cccc(C)c3)cc(O)c2cc1-c1cnco1
InChIKey: YVQKKYMUYMMWRH-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibitory activity against inosine monophosphate dehydrogenase IMPDH type I
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 332.36, ALogP 4.58, HBA 5, HBD 1, PSA 68.38, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C#N)COCc1cccc(Cl)c1
InChIKey: LUDXTOOSADNGBU-MOPGFXCFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Equilibrium dissociation constant determined using fluorescence based competitive binding assay towards Cathepsin S
Measurement: Kd = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 436.94, ALogP 2.32, HBA 5, HBD 2, PSA 103.69, QED 0.62
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C#N)COCc1ccccc1
InChIKey: LXEDKIMJQBOMSU-MOPGFXCFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Equilibrium dissociation constant determined using fluorescence based competitive binding assay towards Cathepsin S
Measurement: Kd = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 402.5, ALogP 1.67, HBA 5, HBD 2, PSA 103.69, QED 0.65
Compound (SMILES): c1nc(CCC2CCCNC2)c[nH]1
InChIKey: ARRCCCIOHBCTKB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibitory activity determined by the inhibition of cAMP- stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H3 receptor
Measurement: EC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 179.27, ALogP 1.34, HBA 2, HBD 2, PSA 40.71, QED 0.73
Compound (SMILES): CCCN1CCN(C(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)CC1.O=C(O)C(=O)O
InChIKey: XLCUWKLXDCMFII-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: In vitro binding affinity to Opioid receptor delta 1 in rat brain membranes by [3H]DADLE (Tyr-D-Ala-Gly-Phe-D-Leu) displacement.
Measurement: Ki = 44.2 nM (pChEMBL 7.360000133514404)
Descriptors: MW 393.58, ALogP 4.29, HBA 3, HBD 0, PSA 26.79, QED 0.67
Compound (SMILES): Cc1ccc(OC(c2ccc(F)cc2)C2CCCNC2)cc1
InChIKey: APDAFEORIXULGY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 299.39, ALogP 4.25, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CN3CCN(C[C@@H](O)COc4ccc5sc(C)nc5c4)CC3)ccc21
InChIKey: WYMUHCAWPDYRJQ-HSZRJFAPSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of cytochrome P450 1A2 of isolated guinea pig heart
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 557.72, ALogP 4.73, HBA 8, HBD 2, PSA 82.86, QED 0.27
Compound (SMILES): CN(CCOc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCNCC2)n1
InChIKey: HXUMWNNFTZKWGW-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity towards human Estrogen receptor 2 using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 484, ALogP 2.81, HBA 9, HBD 3, PSA 98.67, QED 0.4
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(NCCN(C)C)c2cccc(OC)c2)cc1
InChIKey: UWWHXJUMGYMUHH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: In vitro binding affinity to Opioid receptor delta 1 in rat brain membranes by [3H]DADLE (Tyr-D-Ala-Gly-Phe-D-Leu) displacement.
Measurement: Ki = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 383.54, ALogP 3.42, HBA 4, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCN(Cc3cccnc3)CC2)n1
InChIKey: CDAFOCZZOLXAMW-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity towards human Estrogen receptor 2 using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 573.15, ALogP 4.67, HBA 9, HBD 2, PSA 93.54, QED 0.25
Compound (SMILES): CCCCOS(N)(=O)=O
InChIKey: BZTLBVUBTRSJCL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II.
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 153.2, ALogP 0.01, HBA 3, HBD 1, PSA 69.39, QED 0.58
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(OCCN(C)C)c2cccc(OC)c2)cc1.O=C(O)C(=O)O
InChIKey: MEFOOHOCBPLWES-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: In vitro binding affinity to Opioid receptor delta 1 in rat brain membranes by [3H]DADLE (Tyr-D-Ala-Gly-Phe-D-Leu) displacement.
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 384.52, ALogP 3.84, HBA 4, HBD 0, PSA 42.01, QED 0.62
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C#N)COCc1ccccc1Cl
InChIKey: NUNZKHGTGVEOGX-MJGOQNOKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Equilibrium dissociation constant determined using fluorescence based competitive binding assay towards Cathepsin S
Measurement: Kd = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 436.94, ALogP 2.32, HBA 5, HBD 2, PSA 103.69, QED 0.62
Compound (SMILES): c1nc(C[C@H]2CCNC2)c[nH]1
InChIKey: YGGBVTGACIFVRB-SSDOTTSWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibitory activity determined by the inhibition of cAMP- stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H3 receptor
Measurement: EC50 = 2.089 nM (pChEMBL 8.680000305175781)
Descriptors: MW 151.21, ALogP 0.56, HBA 2, HBD 2, PSA 40.71, QED 0.65
Compound (SMILES): c1nc(C[C@@H]2CCNC2)c[nH]1
InChIKey: YGGBVTGACIFVRB-ZETCQYMHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibitory activity determined by the inhibition of cAMP- stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H3 receptor
Measurement: EC50 = 0.389 nM (pChEMBL 9.40999984741211)
Descriptors: MW 151.21, ALogP 0.56, HBA 2, HBD 2, PSA 40.71, QED 0.65
Compound (SMILES): c1nc(CCCC2CCCNC2)c[nH]1
InChIKey: LMPVKITTWDPCLI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibitory activity determined by the inhibition of cAMP- stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H3 receptor
Measurement: EC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 193.29, ALogP 1.73, HBA 2, HBD 2, PSA 40.71, QED 0.76
Compound (SMILES): CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)n1
InChIKey: WHSVUMREWKZRDJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity towards human Estrogen receptor 2 using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 636.22, ALogP 4.61, HBA 9, HBD 2, PSA 114.79, QED 0.22
Compound (SMILES): CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)n1
InChIKey: WYFVTNOCGBZVTN-XIEYBQDHSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity towards human Estrogen receptor 2 using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 648.23, ALogP 5.08, HBA 9, HBD 2, PSA 114.79, QED 0.21
Compound (SMILES): Cc1ccc2c(c1)ncn2-c1ccccc1
InChIKey: OVTJBWIVHBJRMO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 208.26, ALogP 3.33, HBA 2, HBD 0, PSA 17.82, QED 0.6
Compound (SMILES): Nc1cccc2c1ncn2-c1ccccc1
InChIKey: XOJLBJGBKKVOEC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 209.25, ALogP 2.61, HBA 3, HBD 1, PSA 43.84, QED 0.63
Compound (SMILES): c1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: DWYHDSLIWMUSOO-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 194.24, ALogP 3.23, HBA 1, HBD 1, PSA 28.68, QED 0.63
Compound (SMILES): O=C(c1ccccc1)n1cnc2ccccc21
InChIKey: IYVBKVVOHXVKRD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 222.25, ALogP 2.72, HBA 3, HBD 0, PSA 34.89, QED 0.63
Compound (SMILES): C1=C(c2c[nH]cn2)CCNC1
InChIKey: NYMBHXQAMFVNIG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibitory activity determined by the inhibition of cAMP- stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H3 receptor
Measurement: EC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 149.2, ALogP 0.79, HBA 2, HBD 2, PSA 40.71, QED 0.62
Compound (SMILES): COc1cc2nc(-c3ccc(C)c(C)c3)cc(O)c2cc1-c1cnco1
InChIKey: NHCZTUMGCZNJIL-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibitory activity against inosine monophosphate dehydrogenase IMPDH type I
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 346.39, ALogP 4.89, HBA 5, HBD 1, PSA 68.38, QED 0.57
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CCN(Cc3ccccc3)CC2)cc1.O=C(O)C(=O)O
InChIKey: MGSNXYJVJSGMCK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: In vitro binding affinity to Opioid receptor delta 1 in rat brain membranes by [3H]DADLE (Tyr-D-Ala-Gly-Phe-D-Leu) displacement.
Measurement: Ki = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 441.62, ALogP 5.08, HBA 3, HBD 0, PSA 26.79, QED 0.49
Compound (SMILES): O=[N+]([O-])c1cccc2c1ncn2-c1ccccc1
InChIKey: OOUYIJDBPFMTDV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 239.23, ALogP 2.93, HBA 4, HBD 0, PSA 60.96, QED 0.51
Compound (SMILES): NC(=O)c1cccc2c1ncn2-c1ccccc1
InChIKey: WRSQPWFEWNUDQR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 237.26, ALogP 2.12, HBA 3, HBD 1, PSA 60.91, QED 0.74
Compound (SMILES): N#C[C@H](CCc1ccccc1)NC(=O)[C@@H](NC(=O)N1CCOCC1)C1CCCCC1
InChIKey: BFSJCBZEUNKESV-SFTDATJTSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Equilibrium dissociation constant determined using fluorescence based competitive binding assay towards Cathepsin S
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 412.53, ALogP 2.62, HBA 4, HBD 2, PSA 94.46, QED 0.72
Compound (SMILES): c1nc(CC2CCNC2)c[nH]1
InChIKey: YGGBVTGACIFVRB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibitory activity determined by the inhibition of cAMP- stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H3 receptor
Measurement: EC50 = 1.318 nM (pChEMBL 8.880000114440918)
Descriptors: MW 151.21, ALogP 0.56, HBA 2, HBD 2, PSA 40.71, QED 0.65
Compound (SMILES): c1nc(CCCC2CCCCN2)c[nH]1
InChIKey: UXYHRAYDBQKHHN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibitory activity determined by the inhibition of cAMP- stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H3 receptor
Measurement: EC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 193.29, ALogP 1.87, HBA 2, HBD 2, PSA 40.71, QED 0.77
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)C[C@H]1C
InChIKey: WGIDFDFAOQVAHY-UFPGJGBJSA-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 419.61, ALogP 4.84, HBA 3, HBD 0, PSA 26.79, QED 0.57
Compound (SMILES): COC(=O)c1cccc2c1ncn2-c1ccccc1
InChIKey: DWFIUTDYSFGDMT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 252.27, ALogP 2.81, HBA 4, HBD 0, PSA 44.12, QED 0.66
Compound (SMILES): CC(C)CC[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](C#N)CCc1ccccc1
InChIKey: AUKJFHMAFFUJSG-UXHICEINSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Equilibrium dissociation constant determined using fluorescence based competitive binding assay towards Cathepsin S
Measurement: Kd = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 400.52, ALogP 2.47, HBA 4, HBD 2, PSA 94.46, QED 0.67
Compound (SMILES): O=[N+]([O-])c1ccc(OC(c2ccccc2)C2CCNCC2)cc1
InChIKey: MMHUEYFGJWFVND-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 312.37, ALogP 3.71, HBA 4, HBD 1, PSA 64.4, QED 0.67
Compound (SMILES): CCCC[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C#N)CCc1ccccc1
InChIKey: JAJVZRYUQUCWCY-OALUTQOASA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Equilibrium dissociation constant determined using fluorescence based competitive binding assay towards Cathepsin S
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 386.5, ALogP 2.23, HBA 4, HBD 2, PSA 94.46, QED 0.68
Compound (SMILES): CN(C)C(=O)CN1CCN(c2nc(NCCc3ccc(O)cc3)nc(N(C)CCCc3ccc(Cl)cc3)n2)CC1
InChIKey: YGFYHFGYZSRXGN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity towards human Estrogen receptor 2 using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 567.14, ALogP 3.16, HBA 9, HBD 2, PSA 100.96, QED 0.34
Compound (SMILES): FC(F)(F)c1ccc(OC(CCN2CCN(c3nsc4ccccc34)CC2)c2ccccc2)cc1
InChIKey: RPOZUIGORSHZLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: Ki = 40.2 nM (pChEMBL 7.400000095367432)
Descriptors: MW 497.59, ALogP 6.65, HBA 5, HBD 0, PSA 28.6, QED 0.29
Compound (SMILES): Nc1ccc(OC(CCC(=O)C2CCN(c3ccc(F)cc3)CC2)c2ccccc2)cc1
InChIKey: LKDDUCONRFBZBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: Ki = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 432.54, ALogP 5.79, HBA 4, HBD 1, PSA 55.56, QED 0.46
Compound (SMILES): CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCN(C(=O)N3CCOCC3)CC2)n1
InChIKey: NIZYIFRLPAIPRM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity towards human Estrogen receptor 2 using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 595.15, ALogP 3.53, HBA 9, HBD 2, PSA 110.19, QED 0.36
Compound (SMILES): COc1ccc(-c2cc(O)c3cc(-c4cnco4)c(OC)cc3n2)cc1
InChIKey: FGTQDNVLKJQAMV-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibitory activity against inosine monophosphate dehydrogenase IMPDH type I
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 348.36, ALogP 4.28, HBA 6, HBD 1, PSA 77.61, QED 0.59
Compound (SMILES): COc1cc2nc(-c3ccc(C)cc3)cc(O)c2cc1-c1cnco1
InChIKey: NDACTGITQVDOGY-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibitory activity against inosine monophosphate dehydrogenase IMPDH type I
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 332.36, ALogP 4.58, HBA 5, HBD 1, PSA 68.38, QED 0.59
Compound (SMILES): CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCN(C3CCCC3)CC2)n1
InChIKey: GQHUTLHEBZVCAN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity towards human Estrogen receptor 2 using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 550.15, ALogP 5.02, HBA 8, HBD 2, PSA 80.65, QED 0.35
Compound (SMILES): Fc1ccccc1OC(CCN1CCN(c2nsc3ccccc23)CC1)c1ccccc1
InChIKey: GLTVVRJGWNLKEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 447.58, ALogP 5.77, HBA 5, HBD 0, PSA 28.6, QED 0.36
Compound (SMILES): CCCOS(N)(=O)=O
InChIKey: GGIUUCJLIYQRAE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II.
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 139.18, ALogP -0.38, HBA 3, HBD 1, PSA 69.39, QED 0.58
Compound (SMILES): c1nc(CCC2CCCCN2)c[nH]1
InChIKey: PCDPTLHPAMRZIW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibitory activity determined by the inhibition of cAMP- stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H3 receptor
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 179.27, ALogP 1.48, HBA 2, HBD 2, PSA 40.71, QED 0.74
Compound (SMILES): C=CCN1CCN(C(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)CC1.O=C(O)C(=O)O
InChIKey: BZUGHJHEYULBOF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: In vitro binding affinity to Opioid receptor delta 1 in rat brain membranes by [3H]DADLE (Tyr-D-Ala-Gly-Phe-D-Leu) displacement.
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 421.59, ALogP 4.07, HBA 4, HBD 0, PSA 36.02, QED 0.57
Compound (SMILES): Cc1ccc(OC(CCN2CCc3cc(O)c(O)cc3C2)c2ccccc2)cc1
InChIKey: HKUBXLWNFDMFCX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 389.5, ALogP 4.97, HBA 4, HBD 2, PSA 52.93, QED 0.58
Compound (SMILES): Fc1ccccc1OC(CCN1CCN(c2noc3ccccc23)CC1)c1ccccc1
InChIKey: UUXHFPQOQYHMLD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: Ki = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 431.51, ALogP 5.3, HBA 5, HBD 0, PSA 41.74, QED 0.4
Compound (SMILES): FC(F)(F)c1cccc(OC(CCN2CCN(c3nsc4ccccc34)CC2)c2ccccc2)c1
InChIKey: MXSLYDIPZRPFLW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: Ki = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 497.59, ALogP 6.65, HBA 5, HBD 0, PSA 28.6, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc3c(cc2Cc2ccccc2)OCO3)cc1
InChIKey: FVTGEGACMCKYGO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was tested for the inhibition of recombinant human Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 367.43, ALogP 3.32, HBA 4, HBD 1, PSA 78.62, QED 0.77
Compound (SMILES): COc1cc2nc(-c3ccc4c(c3)C(N(C)C)CC4)cc(O)c2cc1-c1cnco1
InChIKey: YCVNIYVQUIRAJP-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 401.47, ALogP 4.82, HBA 6, HBD 1, PSA 71.62, QED 0.53
Compound (SMILES): Cc1ccc(-c2csc(N=C(N)N)n2)cc1
InChIKey: ZDGAXVHTLHPERL-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 232.31, ALogP 2.02, HBA 3, HBD 2, PSA 77.29, QED 0.61