lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(O)cc(-c3ccc(Cl)cc3)nc2n1
InChIKey: RIVJLXUGNRBXCS-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 270.72, ALogP 3.96, HBA 3, HBD 1, PSA 46.01, QED 0.73
Compound (SMILES): CN([C@@H]1CCN2CCc3c(oc4ccccc34)[C@@H]2C1)S(=O)(=O)CCO
InChIKey: KPPZSBMFUSDGBU-CJNGLKHVSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Evaluated for its ability to displace [3H]prazosin from alpha-1-Adrenoceptor of calf cerebral cortex
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 364.47, ALogP 1.75, HBA 5, HBD 1, PSA 73.99, QED 0.89
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)CC1
InChIKey: NZUXTCRYWPXTJA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory concentration evaluated against fibroblast growth factor receptor 1.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 461.4, ALogP 3.35, HBA 7, HBD 1, PSA 66.29, QED 0.57
Compound (SMILES): Cc1nc2ccccc2n1CCCSCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIKey: HKPHEPOXEBGDFO-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture
Measurement: IC50 = 7270 nM (pChEMBL 5.139999866485596)
Descriptors: MW 498.72, ALogP 7.71, HBA 5, HBD 1, PSA 46.5, QED 0.15
Compound (SMILES): CCN(CC)CCOC(=O)Nc1cc(Cl)c(N)cc1OC
InChIKey: XYNDSBRZROCADQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: concentration which gave a 50% increase in the response to electrical stimulation against 5-hydroxytryptamine 4 receptor in the guinea pig ileum. Activity expressed as percent of the maximum 5-HT response given in brackets.
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 315.8, ALogP 2.82, HBA 5, HBD 2, PSA 76.82, QED 0.76
Compound (SMILES): COc1cc(N)c(Cl)cc1NC(=O)OCCN1CCC(C)CC1
InChIKey: NNIMLCLPNLSNFC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: concentration which gave a 50% increase in the response to electrical stimulation against 5-hydroxytryptamine 4 receptor in the guinea pig ileum. Activity expressed as percent of the maximum 5-HT response given in brackets.
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 341.84, ALogP 3.21, HBA 5, HBD 2, PSA 76.82, QED 0.8
Compound (SMILES): Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F
InChIKey: XQSPYNMVSIKCOC-NTSWFWBYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 247.25, ALogP -0.46, HBA 7, HBD 2, PSA 90.37, QED 0.73
Compound (SMILES): N=C(N)c1cccc(Oc2ccc(NC(=O)c3ccccc3)c(Oc3cccc(C(=N)N)c3)n2)c1
InChIKey: SCJOWVHNIQGJTQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibition activity against human thrombin (FIIa)
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 466.5, ALogP 4.49, HBA 6, HBD 5, PSA 160.19, QED 0.19
Compound (SMILES): CNC(=O)CC[C@@H](N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)NC)C(=O)O
InChIKey: WMVFFTPYCGKWCT-PCCBWWKXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2
Measurement: Ki = 1533 nM (pChEMBL 5.809999942779541)
Descriptors: MW 505.62, ALogP 0.09, HBA 6, HBD 6, PSA 165.73, QED 0.16
Compound (SMILES): CCN1c2ncccc2-c2ncc(C)n2-c2ccc(N3CCCC3)nc21
InChIKey: SAMGQVAPQBIJDZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Ability to inhibit HIV-1 IIIB reverse transcriptase catalyzed incorporation of tritiated thymidine triphosphate onto a biotinylated rN.dN template primer
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 346.44, ALogP 3.71, HBA 6, HBD 0, PSA 50.08, QED 0.71
Compound (SMILES): CCN1c2ncccc2-c2nccn2-c2ccc(N3CCCC3)nc21
InChIKey: PDPHAAFCHIFWSA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Ability to inhibit HIV-1 IIIB reverse transcriptase catalyzed incorporation of tritiated thymidine triphosphate onto a biotinylated rN.dN template primer
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 332.41, ALogP 3.4, HBA 6, HBD 0, PSA 50.08, QED 0.72
Compound (SMILES): CN([C@H]1CCN2CCc3c(oc4ccccc34)[C@H]2C1)S(=O)(=O)CCO
InChIKey: KPPZSBMFUSDGBU-XJKSGUPXSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Evaluated for its ability to displace [3H]prazosin from alpha-1-Adrenoceptor of calf cerebral cortex
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 364.47, ALogP 1.75, HBA 5, HBD 1, PSA 73.99, QED 0.89
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccccc3)nc21
InChIKey: MACKJBHSMLAAGO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory concentration evaluated against fibroblast growth factor receptor 1.
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 397.26, ALogP 5.05, HBA 5, HBD 1, PSA 59.81, QED 0.53
Compound (SMILES): CN(C)c1ccc(-c2nc(SCCOCCSc3[nH]cnc4ncnc3-4)[nH]c2-c2ccc(N(C)C)cc2)cc1
InChIKey: WFIQDVPAUBZOOG-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 560.75, ALogP 5.39, HBA 9, HBD 2, PSA 98.85, QED 0.12
Compound (SMILES): Nc1ccn([C@@H]2CC[C@H](CO)O2)c(=O)n1
InChIKey: WREGKURFCTUGRC-SVRRBLITSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 211.22, ALogP -0.5, HBA 6, HBD 2, PSA 90.37, QED 0.69
Compound (SMILES): COc1ccc(-c2cc(O)c3c(C)ccnc3n2)cc1
InChIKey: RDWYUHASFATBBC-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 266.3, ALogP 3.32, HBA 4, HBD 1, PSA 55.24, QED 0.77
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCc1c[nH]c2ccccc12
InChIKey: SAQDVULJSRMFJO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67533 nM (pChEMBL 4.170000076293945)
Descriptors: MW 290.32, ALogP 3.01, HBA 2, HBD 1, PSA 53.17, QED 0.75
Compound (SMILES): CNC(=O)[C@@H]1CCCCNC(=O)C[C@H](C(=O)O)N[C@@H](CCc2ccccc2)C(=O)N1
InChIKey: ZKUXVTKGURJPOW-YESZJQIVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 418.49, ALogP -0.05, HBA 5, HBD 5, PSA 136.63, QED 0.45
Compound (SMILES): CCN1c2ncccc2-c2ncc(C)n2-c2ccc(O)nc21
InChIKey: SXKMBNRLNQAXTK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Ability to inhibit HIV-1 IIIB reverse transcriptase catalyzed incorporation of tritiated thymidine triphosphate onto a biotinylated rN.dN template primer
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 293.33, ALogP 2.81, HBA 6, HBD 1, PSA 67.07, QED 0.75
Compound (SMILES): CS(=O)(=O)Nc1ccc(Oc2cccc(C(=N)N)c2)nc1Oc1cccc(C(=N)N)c1
InChIKey: NQWZOZMPXIGWDF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibition activity against human thrombin (FIIa)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 440.49, ALogP 2.61, HBA 7, HBD 5, PSA 177.26, QED 0.26
Compound (SMILES): CC(=O)Nc1ccc(Oc2cccc(C(=N)N)c2)nc1Oc1cccc(C(=N)N)c1
InChIKey: ZNBMRULRQJAJNW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibition activity against human thrombin (FIIa)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 404.43, ALogP 3.19, HBA 6, HBD 5, PSA 160.19, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)C2CCCC(S)C2)cc1
InChIKey: CTONTIQKTODDRQ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant matrix metalloprotease-1 (hMMP-1)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 286.42, ALogP 2.71, HBA 4, HBD 1, PSA 43.37, QED 0.87
Compound (SMILES): O=S(=O)(CCCS)c1ccc(Sc2ccccc2)cc1
InChIKey: UGLOKYALFGIDPP-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant matrix metalloprotease-1 (hMMP-1)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.49, ALogP 3.93, HBA 4, HBD 1, PSA 34.14, QED 0.82
Compound (SMILES): N=C(N)c1ccc(Oc2nc(Oc3ccc(C(=N)N)cc3)c(Cl)cc2Cl)cc1
InChIKey: HRUCQVIIUGSDPQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency was measured against human thrombin
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 416.27, ALogP 4.54, HBA 5, HBD 4, PSA 131.09, QED 0.35
Compound (SMILES): N=C(N)c1cccc(Oc2ccc(C(=O)NCC(N)=O)c(Oc3cccc(C(=N)N)c3)n2)c1
InChIKey: YBMZQPAFMNIKID-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibition activity against human thrombin (FIIa)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 447.46, ALogP 1.45, HBA 7, HBD 6, PSA 203.28, QED 0.21
Compound (SMILES): COc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(C(=N)N)c2)c1F
InChIKey: BFJZBNCCNIPTEK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibition activity against human thrombin (FIIa)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 413.38, ALogP 3.52, HBA 6, HBD 4, PSA 140.32, QED 0.35
Compound (SMILES): O=C(NC1CCCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: IRGJDPZJEUYSKS-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Evaluated against recombinant human Protein kinase C delta
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 521.48, ALogP 2.95, HBA 9, HBD 6, PSA 190.69, QED 0.2
Compound (SMILES): O=C(NC1CNCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: YIZRPXUMLQCIMQ-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of protein kinase C beta I
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 522.47, ALogP 1.37, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): Cc1cc(O)cc(C)c1[C@H](C)[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C)C(C)C
InChIKey: BRUXMHJPZAHHIV-WRWFCRRXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity opioid receptor
Measurement: IC50 = 2.98 nM (pChEMBL 8.529999732971191)
Descriptors: MW 810.95, ALogP -0.49, HBA 10, HBD 10, PSA 301.24, QED 0.08
Compound (SMILES): Cc1cc(O)cc(C)c1[C@H](C)[C@H](N)C(=O)N[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)O)C(C)(C)SSC1(C)C
InChIKey: YQDQZNIFGIPRHF-FVGRXGBHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity opioid receptor
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 687.89, ALogP 2.29, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): Cc1ccnc2nc(-c3ccc(F)cc3)cc(O)c12
InChIKey: NKFFANRWJXOODF-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 254.26, ALogP 3.45, HBA 3, HBD 1, PSA 46.01, QED 0.72
Compound (SMILES): CCN1c2ncccc2-c2nnnn2-c2c(C)ccnc21
InChIKey: XTOZICJBCGPGQN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Ability to inhibit HIV-1 IIIB reverse transcriptase catalyzed incorporation of tritiated thymidine triphosphate onto a biotinylated rN.dN template primer
Measurement: IC50 = 6720 nM (pChEMBL 5.170000076293945)
Descriptors: MW 279.31, ALogP 1.9, HBA 7, HBD 0, PSA 72.62, QED 0.68
Compound (SMILES): N=C(N)c1cccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)cc2F)c1
InChIKey: YSBKPPPTSBMIHQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency was measured against human thrombin
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 383.36, ALogP 3.51, HBA 5, HBD 4, PSA 131.09, QED 0.38
Compound (SMILES): COc1ccc(-c2nc(SCCCCCN(Cc3ccccn3)C(=O)NC(C)C)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: XLRIIEAWDFFETH-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 573.76, ALogP 7.04, HBA 6, HBD 2, PSA 92.37, QED 0.12
Compound (SMILES): CC(C)NC(=O)N(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)CCc1ccccn1
InChIKey: WCGYVMMVCWPXRM-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 527.74, ALogP 7.06, HBA 4, HBD 2, PSA 73.91, QED 0.14
Compound (SMILES): Oc1ccc([C@@H]2CNCc3sccc32)cc1O
InChIKey: QDKUSZZMIFQVPN-JTQLQIEISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]- -spiperone from Dopamine receptor D2 in rat striatum
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 247.32, ALogP 2.39, HBA 4, HBD 3, PSA 52.49, QED 0.68
Compound (SMILES): Oc1cc2c(cc1O)CC(NCc1ccccc1)CC2
InChIKey: YOZGWJXSKNAAGL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]- #NAME? from binding Dopamine receptor D1 in rat striatum
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 269.34, ALogP 2.74, HBA 3, HBD 3, PSA 52.49, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O
InChIKey: LVFJZDFXJABCGT-ZEQGLLOKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: SP-induced [Ca2+] mobilization in CHO cells expressing human Tachykinin receptor 1
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1085.3
Compound (SMILES): N=C(N)c1ccc(Oc2cccc(Oc3ccc(C(=N)N)cc3)c2)cc1
InChIKey: XWYDBEAPGXZEHX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was tested for inhibition activity against Coagulation factor X
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 346.39, ALogP 3.84, HBA 4, HBD 4, PSA 118.2, QED 0.4
Compound (SMILES): CC(C(=O)N[C@]1(c2ccccc2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LKUBJXGOOGUQGP-MDYYLFQXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 620.65, ALogP 8.8, HBA 2, HBD 1, PSA 32.34, QED 0.28
Compound (SMILES): CNC(=O)[C@@H]1CCCCNC(=O)CC[C@H](C(=O)O)N[C@@H](CCc2ccc(-c3ccccc3)cc2)C(=O)N1
InChIKey: DOXXSEYJDIFFAY-KMDXXIMOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 508.62, ALogP 2.01, HBA 5, HBD 5, PSA 136.63, QED 0.4
Compound (SMILES): CNC(=O)[C@@H]1CCC(=O)OCCNC(=O)CC[C@H](C(=O)O)N[C@@H](CCc2ccccc2)C(=O)N1
InChIKey: PMVTXYIJWIAFKQ-OKZBNKHCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 476.53, ALogP -0.51, HBA 7, HBD 5, PSA 162.93, QED 0.36
Compound (SMILES): CC(=N)Nc1cccc(CC(N)C(=O)O)c1
InChIKey: JNBNJAVFMYFFFA-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory constant for the inhibition of human Endothelial nitric oxide synthase
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 221.26, ALogP 1.05, HBA 3, HBD 4, PSA 99.2, QED 0.45
Compound (SMILES): COc1cccc(-c2cc(=O)c3ccc(C)nc3[nH]2)c1
InChIKey: UEXKSRLFFBWLCG-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 266.3, ALogP 2.91, HBA 3, HBD 1, PSA 54.98, QED 0.78
Compound (SMILES): CNC(=O)[C@@H]1CCCCNC(=O)CC[C@H](C(=O)O)N[C@@H](CCc2ccccc2)C(=O)N1
InChIKey: NSZHVJWSFHBPMB-OKZBNKHCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 432.52, ALogP 0.34, HBA 5, HBD 5, PSA 136.63, QED 0.46
Compound (SMILES): Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2
InChIKey: OZRNSSUDZOLUSN-LBPRGKRZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Thermodynamic dissociation constant of compound for mutant T46S Escherichia coli dihydrofolate reductase
Measurement: Kd = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 443.42, ALogP 0.01, HBA 9, HBD 7, PSA 211.89, QED 0.28
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4ccc5[nH]c(-c6ccc(O)cc6)nc5c4)nc3c2)CC1
InChIKey: INAAIJLSXJJHOZ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 424.51, ALogP 4.23, HBA 5, HBD 3, PSA 84.07, QED 0.4
Compound (SMILES): O=C(OC1CCCC1Cc1ccc(O)cc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: WOFBHAKTZOZODW-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of protein kinase C alpha
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 492.48, ALogP 4.01, HBA 8, HBD 5, PSA 161.59, QED 0.24
Compound (SMILES): Cc1cnc2nc(-c3ccc(Cl)cc3)cc(O)c2c1
InChIKey: VDNLPIIEPIALSM-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine tubulin polymerization
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 270.72, ALogP 3.96, HBA 3, HBD 1, PSA 46.01, QED 0.73
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: ONJQALZQTBFYIT-NVAZTIMOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: SP-induced [Ca2+] mobilization in CHO cells expressing human Tachykinin receptor 1
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1209.39
Compound (SMILES): CC(C(=O)N[C@]1(c2ccccc2)CC[C@@H](N2CCN(C(C)C)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: QUXYPYOPGAKDPS-QGEZMCGCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikr channel)
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 569.63, ALogP 6.81, HBA 3, HBD 1, PSA 35.58, QED 0.39
Compound (SMILES): O=C(NC1CNCCCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: XYUFCXJZFZPEJD-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 1
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 550.52, ALogP 2.15, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DFCJPPDAOZROBS-FKWFRFQNSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin-5 receptor transfected in HEK293 cells after 6 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 685.79, ALogP -0.37, HBA 7, HBD 10, PSA 265.86, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NOCc1ccccc1
InChIKey: QLTATXGXNQJLTH-SVBPBHIXSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human recombinant Calpain 1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 545.64, ALogP 3.87, HBA 6, HBD 3, PSA 122.83, QED 0.21
Compound (SMILES): COc1cccc(-c2cc(O)c3c(C)cc(C)nc3n2)c1
InChIKey: YKYNUSIUKQDIRP-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 280.33, ALogP 3.63, HBA 4, HBD 1, PSA 55.24, QED 0.78
Compound (SMILES): CCN(CC)CCCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)NC(C)(C)C)nc2n1
InChIKey: MKVMEJKNLUWFSQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 532.52, ALogP 6.45, HBA 6, HBD 3, PSA 95.07, QED 0.26
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CC2(CCCCC2)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O
InChIKey: AUPQOJCSCYBFTO-LWBAHHHCSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Anti-vasopressor activity at V1a receptor 
Measurement: Kd = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 1092.36
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: IFPPYSWJNWHOLQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of fibroblast growth factor receptor (FGFr)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 512.44, ALogP 5.77, HBA 7, HBD 1, PSA 72.28, QED 0.31
Compound (SMILES): CC(NC(=O)[C@@](C)(Cc1cc2ccccc2[nH]1)NC(=O)OC(c1ccccc1)C(C)C)c1ccccc1
InChIKey: CNMBAOHWPPLFCR-RXEARMEOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Compound was tested for binding affinity against human NK1 receptor
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 497.64, ALogP 6.47, HBA 3, HBD 3, PSA 83.22, QED 0.25
Compound (SMILES): COc1cccc(-c2cc(O)c3cc(C)cnc3n2)c1
InChIKey: KEHHYURJHUIQKN-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 266.3, ALogP 3.32, HBA 4, HBD 1, PSA 55.24, QED 0.77
Compound (SMILES): Oc1cc2c(cc1O)[C@H]1CCCN[C@@H]1CC2
InChIKey: IWFKJEVCXTYAFE-MWLCHTKSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]- -spiperone from Dopamine receptor D2 in rat striatum
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 219.28, ALogP 1.88, HBA 3, HBD 3, PSA 52.49, QED 0.58
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)C(=O)OCc1ccccc1)C(=O)C=O
InChIKey: IPOQILCXZOXJQX-PMACEKPBSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Ability to block cathepsin B-catalyzed hydrolysis of the fluorogenic substrate Z-Arg-Arg-NHMec
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 452.51, ALogP 1.1, HBA 6, HBD 4, PSA 151.44, QED 0.07
Compound (SMILES): O=C(OC1CCCC1Oc1ccc(O)cc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: NIUBYBAPAVVDMG-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of protein kinase C beta I
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 494.45, ALogP 3.6, HBA 9, HBD 5, PSA 170.82, QED 0.24
Compound (SMILES): Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccccn3)ccc21
InChIKey: YBSJFWOBGCMAKL-UHFFFAOYSA-N
Target: Multidrug and toxin extrusion protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VL8
Assay: Inhibition of human MATE2K-mediated ASP+ uptake expressed in HEK293 cells after 1.5 mins by fluorescence assay
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 471.52, ALogP 2.99, HBA 7, HBD 4, PSA 150.22, QED 0.22
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SSC[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](CCCCN)C(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1
InChIKey: GBIDPAPOSPLFEC-YJXPDNFRSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P32307
Assay: Tested for inhibition of vasopressin-stimulated adenylate cyclase of medullary membranes of pig kidney.
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 1051.35
Compound (SMILES): O=C(NCN1CCN(c2ccccc2Cl)CC1)c1cccc(Cl)c1
InChIKey: OFDQLTVLCXEIAI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human Dopamine receptor D3 expressed in CHO K1 transfected cells using [3H]spiperone as radioligand
Measurement: Ki = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 364.28, ALogP 3.5, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): Cc1ccc(C(=O)NCN2CCN(c3ccccc3C#N)CC2)cc1
InChIKey: FJYYLTSACBJXID-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human Dopamine receptor D3 expressed in CHO K1 transfected cells using [3H]spiperone as radioligand
Measurement: Ki = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 334.42, ALogP 2.38, HBA 4, HBD 1, PSA 59.37, QED 0.93
Compound (SMILES): COc1ccccc1N1CCN(CNC(=O)c2ccc(C)cc2)CC1
InChIKey: YBUOJMCAVXYQBO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human Dopamine receptor D3 expressed in CHO K1 transfected cells using [3H]spiperone as radioligand
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 339.44, ALogP 2.51, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncccc1C(=O)O
InChIKey: DLMNZGAILMQDHA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Compound was evaluated for binding affinity against angiotensin II receptor, type 1 in rat liver
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 414.47, ALogP 4.04, HBA 6, HBD 2, PSA 107.89, QED 0.45
Compound (SMILES): CCCCOc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)C(=O)C=O)cc1
InChIKey: MKVDCMWRUAUIIV-NSOVKSMOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Ability to block cathepsin B-catalyzed hydrolysis of the fluorogenic substrate Z-Arg-Arg-NHMec
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 530.62, ALogP 4.2, HBA 6, HBD 2, PSA 110.8, QED 0.17
Compound (SMILES): COc1ccccc1N1CCN(CNC(=O)c2cccc(Cl)c2)CC1
InChIKey: QPKPFUJFLVQTCR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human Dopamine receptor D3 expressed in CHO K1 transfected cells using [3H]spiperone as radioligand
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 359.86, ALogP 2.86, HBA 4, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SSC[C@H](C(=O)NCCCCCN)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1
InChIKey: PDBKYPQULNSDDF-DMRKQDHBSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P32307
Assay: Tested for inhibition of vasopressin-stimulated adenylate cyclase of medullary membranes of pig kidney.
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 911.2, ALogP 2.56, HBA 11, HBD 8, PSA 252.94, QED 0.1
Compound (SMILES): Oc1ccc(C2=C(c3ccccc3)c3ccc(O)cc3C2)cc1
InChIKey: MJQZCFXKRKGVJK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Transcriptional activation of estrogen receptor beta in U2OS cell using estrogen-regulated luciferase reporter gene plasmid upon incubation for 20-30 mins at RT
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 300.36, ALogP 4.61, HBA 2, HBD 2, PSA 40.46, QED 0.73
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SSC[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1
InChIKey: DRLYXDZRLDZVIS-WJYIYHQASA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P32307
Assay: Tested for inhibition of vasopressin-stimulated adenylate cyclase of medullary membranes of pig kidney.
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 1079.36
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)N(CC(=O)N(C)CCc1ccccn1)CC1CCCCC1)Cc1csc(N)n1
InChIKey: RTFZIRGGIOYLOO-XNAGGRMISA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory concentration against cathepsin D..
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 727.03, ALogP 5, HBA 9, HBD 4, PSA 161.98, QED 0.16
Compound (SMILES): CCCC1(CC)CC(=O)N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/C(=C/C(=O)OCC)C1
InChIKey: WVFNUBOYTMPGLS-CJLVFECKSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Ability to displace [125I]- labelled [Sar1,Ileu8] from angiotensin II receptor of bovine adrenal cortex membranes
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 487.6, ALogP 5.3, HBA 6, HBD 1, PSA 101.07, QED 0.32
Compound (SMILES): COc1cc(N)c(Cl)cc1NC(=O)OCCN1CC(C)CC(C)C1
InChIKey: UQNSMXLBEKDRQR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: concentration which gave a 50% increase in the response to electrical stimulation against 5-hydroxytryptamine 4 receptor in the guinea pig ileum.
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 355.87, ALogP 3.46, HBA 5, HBD 2, PSA 76.82, QED 0.79
Compound (SMILES): CC/C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: NKANXQFJJICGDU-OCEACIFDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.52, ALogP 6, HBA 2, HBD 0, PSA 12.47, QED 0.45
Compound (SMILES): O=[N+]([O-])c1ccccc1Nc1c2ccccc2nc2ccccc12
InChIKey: QEPQNYIXWTVWDP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 315.33, ALogP 5.04, HBA 4, HBD 1, PSA 68.06, QED 0.33
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)NCc4ccccc4)nc3n2)CC1
InChIKey: XARWOHKDCBRPBQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 579.54, ALogP 5.37, HBA 7, HBD 3, PSA 98.31, QED 0.23
Compound (SMILES): COc1ccccc1N1CCN(CCn2nc(-c3ccccc3)c(C(C)=O)c(N)c2=O)CC1
InChIKey: HPKLBVVRBBCHTN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: The compound was tested for binding affinity on [3H]- prazosin as specific ligand on Human cloned alpha-1A adrenergic receptor expressed in CHO cells
Measurement: Ki = 4.75 nM (pChEMBL 8.319999694824219)
Descriptors: MW 447.54, ALogP 2.53, HBA 8, HBD 1, PSA 93.69, QED 0.56
Compound (SMILES): Cn1nc(Cl)c2cn3nc(NCCN4CCN(c5ccccc5Cl)CC4)ccc3c2c1=O
InChIKey: RORFUFVFDXKMOM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: The compound was tested for binding affinity on [3H]- prazosin as specific ligand on Human cloned alpha-1A adrenergic receptor expressed in CHO cells
Measurement: Ki = 5.93 nM (pChEMBL 8.229999542236328)
Descriptors: MW 472.38, ALogP 3.12, HBA 8, HBD 1, PSA 70.7, QED 0.48
Compound (SMILES): O=C(Nc1ccc(F)cc1F)N(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)c1ccccn1
InChIKey: HPPALXQYJSSLAW-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 569.68, ALogP 8.42, HBA 4, HBD 2, PSA 73.91, QED 0.12
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SSC[C@H](C(=O)N[C@H](CCCCN)C(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1
InChIKey: HRFWEUADKZZMBI-YHYOEJKBSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P32307
Assay: Tested for inhibition of [3H]LVP binding to vasopressin receptor in medullary membranes of pig kidney.
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 954.23, ALogP 1.41, HBA 12, HBD 9, PSA 296.03, QED 0.09
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SSC[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1
InChIKey: SDFJYGJKEXYVCG-JEYKLBOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P32307
Assay: Tested for inhibition of vasopressin-stimulated adenylate cyclase of medullary membranes of pig kidney.
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 1136.41
Compound (SMILES): CC(C(=O)N[C@]1(c2ccccc2)CC[C@@H](N2CCC3(CC2)OCCO3)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: PWYQZXIMGCRVMM-LSLXJTAPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikr channel)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 584.6, ALogP 6.62, HBA 4, HBD 1, PSA 50.8, QED 0.4
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@]1(c2ccccc2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)CC1
InChIKey: GENLRMUFBFSRLA-OZIXAUCHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 606.63, ALogP 8.24, HBA 2, HBD 1, PSA 32.34, QED 0.29
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)NC4CCCCC4)nc3n2)CC1
InChIKey: CLVSAAPONJRSGJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 571.56, ALogP 5.5, HBA 7, HBD 3, PSA 98.31, QED 0.31
Compound (SMILES): COc1ccc(C(=O)/C(Cc2ccc(OC(C)(C)C)cc2)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1.[Na+]
InChIKey: DXIOGBZFNYYYCJ-SIZUISDESA-M
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: In vitro ability to inhibit specific [125I]ET1 binding to porcine kidney (inner medulla) membranes Endothelin B receptor
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 502.59, ALogP 5.84, HBA 7, HBD 1, PSA 98.61, QED 0.24
Compound (SMILES): O=c1c2ccccc2[se]n1-c1ccccc1
InChIKey: DYEFUKCXAQOFHX-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 < 391 nM (pChEMBL 6.4079999923706055)
Descriptors: MW 274.18
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)c1cccc2cc(NC[C@@H](N)CS)ccc12
InChIKey: PXCDDWIKPOASGU-KDOFPFPSSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into human Ki-Ras by farnesyltransferase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 421.59, ALogP 2.53, HBA 7, HBD 4, PSA 93.45, QED 0.35
Compound (SMILES): c1cncc(Nc2c3ccccc3nc3ccccc23)c1
InChIKey: JLRSDWPIUIYLKY-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 7230 nM (pChEMBL 5.139999866485596)
Descriptors: MW 271.32, ALogP 4.53, HBA 3, HBD 1, PSA 37.81, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nc(NCCCN4CCN(C)CC4)ncc3cc2-c2c(Cl)cccc2Cl)cc1
InChIKey: LVEXBQONPVYXPA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 595.54, ALogP 5.7, HBA 8, HBD 3, PSA 107.54, QED 0.21
Compound (SMILES): c1ccc(-c2nc(SCCCCCSCc3ccccn3)[nH]c2-c2ccccc2)cc1
InChIKey: VGGLWMSDWAEWJK-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture
Measurement: IC50 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 445.66, ALogP 7.33, HBA 4, HBD 1, PSA 41.57, QED 0.19
Compound (SMILES): CC(C)NC(=O)N(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)CCCCCSc1nc(-c2ccc(N(C)C)cc2)c(-c2ccc(N(C)C)cc2)[nH]1
InChIKey: DVRCLFWPZOCFLG-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 829.2, ALogP 11.58, HBA 7, HBD 3, PSA 96.18, QED 0.05
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SSC[C@H](C(=O)N3CCC[C@@H]3C(=O)NCCCCCN)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1
InChIKey: BCCJSYKFXXWBSR-TVMZQVGDSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P32307
Assay: Tested for inhibition of vasopressin-stimulated adenylate cyclase of medullary membranes of pig kidney.
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 1008.32
Compound (SMILES): CC(=N)Nc1ccccc1CC(N)C(=O)O
InChIKey: BITPNFOYLVZGLL-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory constant for the inhibition of human Endothelial nitric oxide synthase
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 221.26, ALogP 1.05, HBA 3, HBD 4, PSA 99.2, QED 0.45
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(N)nc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: NHJSWORVNIOXIT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer by isolated Fibroblast growth factor receptor 1.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 396.45, ALogP 3.21, HBA 7, HBD 3, PSA 124.28, QED 0.62
Compound (SMILES): CN(C)c1cc(-c2cc3cnc(N)nc3nc2NC(=O)NC(C)(C)C)cc(N(C)C)c1
InChIKey: VUMSJQHDUMFUHU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against cytosolic c-Src
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 422.54, ALogP 3.33, HBA 7, HBD 3, PSA 112.3, QED 0.59
Compound (SMILES): COc1cc(N)c(Cl)cc1NC(=O)OCCN1CCCCC1
InChIKey: DKKJQTGVQFSWFS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: concentration which gave a 50% increase in the response to electrical stimulation against 5-hydroxytryptamine 4 receptor in the guinea pig ileum.
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 327.81, ALogP 2.97, HBA 5, HBD 2, PSA 76.82, QED 0.81
Compound (SMILES): N=C(N)Nc1cccc(CC(N)C(=O)O)c1
InChIKey: ZIHWPYSIZIGNDJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory constant for the inhibition of human Endothelial nitric oxide synthase
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 222.25, ALogP -0.05, HBA 3, HBD 5, PSA 125.22, QED 0.36
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1F
InChIKey: HFEKDTCAMMOLQP-RRKCRQDMSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of cellular thymidylate synthase activity of murine leukemia cell line (L1210) in intact cells.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 326.17, ALogP -1.57, HBA 7, HBD 4, PSA 151.08, QED 0.48
Compound (SMILES): CCOc1cc(OCC)cc(-c2cc3cnc(N)nc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: ORGYAJJXKGASTK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against cytosolic c-Src
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 424.51, ALogP 3.99, HBA 7, HBD 3, PSA 124.28, QED 0.55
Compound (SMILES): Cn1nc(Cl)c2cn3nc(NCCN4CCN(c5ccccc5)CC4)ccc3c2c1=O
InChIKey: NZTHPWQOSONJAR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: The compound was tested for binding affinity on [3H]- prazosin as specific ligand on Human cloned alpha-1A adrenergic receptor expressed in CHO cells
Measurement: Ki = 1.93 nM (pChEMBL 8.710000038146973)
Descriptors: MW 437.94, ALogP 2.47, HBA 8, HBD 1, PSA 70.7, QED 0.52
Compound (SMILES): CN(C)c1ccc(-c2nc(SCCCCCN(CCCCCSc3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)C(=O)Nc3ccc(F)cc3F)[nH]c2-c2ccc(N(C)C)cc2)cc1
InChIKey: WYEXVGIUIJUQKT-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 899.19, ALogP 12.97, HBA 7, HBD 3, PSA 96.18, QED 0.05
Compound (SMILES): COc1ccc(-c2nc(SCCCCCN(CCCCCSc3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)C(=O)NC(C)C)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: JCZPBLYHVSZUAG-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 803.11, ALogP 11.46, HBA 7, HBD 3, PSA 108.16, QED 0.05
Compound (SMILES): COc1ccc(-c2nc(SCCCCCN(CCCCCSc3nc(-c4ccc(OC)cc4)c(-c4ccc(OC)cc4)[nH]3)C(=O)NC(C)C)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: UBNKIKDGZSUIJT-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 863.16, ALogP 11.48, HBA 9, HBD 3, PSA 126.62, QED 0.04
Compound (SMILES): O=C(Nc1ccc(F)cc1F)N(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)CCc1ccccn1
InChIKey: VEDSDJDRXDDWRW-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 597.74, ALogP 8.46, HBA 4, HBD 2, PSA 73.91, QED 0.11
Compound (SMILES): CC(C)(C)NC(=O)Nc1nc2nc(N)ncc2cc1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: YRATUKRSRQKZSM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of the fibroblast growth factor receptor (FGFR1)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 472.39, ALogP 5.23, HBA 5, HBD 3, PSA 105.82, QED 0.44
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2c3ccccc3nc3ccccc23)c1
InChIKey: LOMJUIDZCZPNCP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 315.33, ALogP 5.04, HBA 4, HBD 1, PSA 68.06, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(CCNc2ccc3c4c(=O)n(C)nc(Cl)c4cn3n2)CC1
InChIKey: STIKULJYVCUQJQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: The compound was tested for binding affinity on [3H]- prazosin as specific ligand on Human cloned alpha-1A adrenergic receptor expressed in CHO cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 467.96, ALogP 2.48, HBA 9, HBD 1, PSA 79.93, QED 0.47
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIKey: GVJHHUAWPYXKBD-UHFFFAOYSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as decrease in amyloid beta 42 generation after 24 hrs by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.72, ALogP 8.84, HBA 2, HBD 1, PSA 29.46, QED 0.36
Compound (SMILES): O=C(OC1CNCC1Cc1ccc(O)cc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: MKPSMRQVGPTYRL-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Evaluated against recombinant human Protein kinase C delta
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 493.47, ALogP 2.43, HBA 9, HBD 6, PSA 173.62, QED 0.21