lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCCCN1C(=O)c2ccccc2C1=O)C(=O)O)C(=O)Nc1ccccc1
InChIKey: MTAVQVITWBDOLI-YPKYBTACSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease -1.
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 626.75, ALogP 4.67, HBA 6, HBD 4, PSA 144.91, QED 0.13
Compound (SMILES): Cc1cc(OCC(=O)O)cc(C)c1Cc1cc(C#Cc2ccccc2)c(O)c(C(C)C)c1
InChIKey: NSMJTCRIXMAXDP-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Binding affinity against human Thyroid hormone receptor alpha-1 (hTRalpha1) using radiolabeled T3
Measurement: Kd = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 428.53, ALogP 5.59, HBA 3, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)OCc4ccccc4)c3Cl)cccc2s1
InChIKey: BVOSSPZCIPMSJY-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK to bradykinin B2 receptors of guinea pig ileum (GPI)
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 544.46, ALogP 6.38, HBA 6, HBD 1, PSA 80.76, QED 0.28
Compound (SMILES): Cc1cc(C)nc(Sc2cc(=O)c3c(O)cc(O)c(C4CCN(C)CC4O)c3o2)n1
InChIKey: SVSLKZGKLLNZJL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin E
Measurement: IC50 = 40400 nM (pChEMBL 4.389999866485596)
Descriptors: MW 429.5, ALogP 2.54, HBA 9, HBD 3, PSA 119.92, QED 0.54
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(=O)cc(Sc4ccccc4)oc23)C(O)C1
InChIKey: FRPNTLUZPVREQA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin E
Measurement: IC50 = 6590 nM (pChEMBL 5.179999828338623)
Descriptors: MW 399.47, ALogP 3.14, HBA 7, HBD 3, PSA 94.14, QED 0.62
Compound (SMILES): O=C1CC2(CCC(O)C2)CC(=O)N1CCC(O)CN1CCN(c2nsc3ccccc23)CC1
InChIKey: FEPIVRHFKXOYNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor using in rat hippocampal tissue using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 472.61, ALogP 1.85, HBA 8, HBD 2, PSA 97.21, QED 0.62
Compound (SMILES): O=C1CC2(CCC(O)C2)CC(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: OXWHAAOUFXSEQT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor using in rat hippocampal tissue using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 3.75 nM (pChEMBL 8.430000305175781)
Descriptors: MW 456.61, ALogP 2.88, HBA 7, HBD 1, PSA 76.98, QED 0.53
Compound (SMILES): Cc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4sc(C)nc34)c2Cl)cc1
InChIKey: VUYAWMABHWBZIO-SDNWHVSQSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK to bradykinin B2 receptors of guinea pig ileum (GPI)
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 554.5, ALogP 6.59, HBA 5, HBD 1, PSA 71.53, QED 0.25
Compound (SMILES): O=c1c(/C=N/OCCCCCO/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)coc2c(Cl)cc(Cl)cc12
InChIKey: QKOWSLUSFSHXEQ-XCHCQHLDSA-N
Target: Sulfotransferase 1E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49888
Assay: Compound was tested for inhibition against estrogen sulfotransferase (EST), a human cytosolic sulfotransferase.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 587.21, ALogP 6.05, HBA 9, HBD 1, PSA 136.76, QED 0.12
Compound (SMILES): Cc1cc(OCC(=O)O)cc(C)c1Cc1cc(C#Cc2ccc([N+](=O)[O-])cc2)c(O)c(C(C)C)c1
InChIKey: IXMROOKFPWGDGF-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Binding affinity against human Thyroid hormone receptor alpha-1 (hTRalpha1) using radiolabeled T3
Measurement: Kd = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 473.53, ALogP 5.49, HBA 5, HBD 2, PSA 109.9, QED 0.27
Compound (SMILES): C=C/C=C/C(=O)NCC(=O)N(C)c1ccc(Cl)c(COc2cccc3sc(C)nc23)c1Cl
InChIKey: RGYRXPGQPRYXCH-WEVVVXLNSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK to bradykinin B2 receptors of guinea pig ileum (GPI)
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 490.41, ALogP 5.31, HBA 5, HBD 1, PSA 71.53, QED 0.34
Compound (SMILES): Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccco4)c3Cl)cccc2s1
InChIKey: IHHZKBAXTOWAIZ-DHZHZOJOSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK to bradykinin B2 receptors of guinea pig ileum (GPI)
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 530.43, ALogP 5.88, HBA 6, HBD 1, PSA 84.67, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCNC(=O)CCc1ccccc1)C(=O)O)C(=O)Nc1ccccc1
InChIKey: TUHPBCNODYNMRM-YPKYBTACSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease -1.
Measurement: Ki = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 600.76, ALogP 4.34, HBA 5, HBD 5, PSA 136.63, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCCNC(=O)Cc1ccccc1)C(=O)O)C(=O)Nc1ccccc1
InChIKey: DGFULAROBOKMBD-YPKYBTACSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease -1.
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 600.76, ALogP 4.34, HBA 5, HBD 5, PSA 136.63, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCNC(=O)CCCc1ccccc1)C(=O)O)C(=O)Nc1ccccc1
InChIKey: CWZUIJLHNLMGLG-QAXCHELISA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease -1.
Measurement: Ki = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 614.79, ALogP 4.73, HBA 5, HBD 5, PSA 136.63, QED 0.13
Compound (SMILES): O=C1CC2(CCCC2)C(O)C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: JFLFNSMJIVQGSO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor using in rat hippocampal tissue using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 5.06 nM (pChEMBL 8.300000190734863)
Descriptors: MW 456.61, ALogP 2.88, HBA 7, HBD 1, PSA 76.98, QED 0.53
Compound (SMILES): O=C1CCC2(C1)CC(=O)N(CCCCN1CCN(c3nsc4ccccc34)CC1)C(=O)C2
InChIKey: VJBRVSZHSPYQNJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor using in rat hippocampal tissue using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 2.99 nM (pChEMBL 8.520000457763672)
Descriptors: MW 454.6, ALogP 3.09, HBA 7, HBD 0, PSA 73.82, QED 0.49
Compound (SMILES): Cc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4scnc34)c2Cl)cc1
InChIKey: YVCCZTMYGONBGP-JLHYYAGUSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK to bradykinin B2 receptors of guinea pig ileum (GPI)
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 540.47, ALogP 6.28, HBA 5, HBD 1, PSA 71.53, QED 0.27
Compound (SMILES): CCC(=O)NCC1CCc2ccc(OC)cc21
InChIKey: FIZDNHSEMRVWSM-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Gallus gallus
UniProt: P51050
Assay: Binding affinity measured against Chicken brain melatonin receptor by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 233.31, ALogP 2.25, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CC(=O)SCC(C)C(=O)NCc1ccccc1
InChIKey: ULQOPCYTXCELHU-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibitory activity against neutral endopeptidase (NEP) from human blood serum
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 251.35, ALogP 2.22, HBA 3, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): CCCCCC[C@@H](N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1)C(=O)O
InChIKey: DYGUFLUIGDJMDE-VJGNERBWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2.
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 509.69, ALogP 5.17, HBA 4, HBD 4, PSA 107.53, QED 0.22
Compound (SMILES): O=c1oc2ccccc2n1C1CCN(CC[C@H]2CCCN2S(=O)(=O)c2ccc3cc[nH]c3c2)CC1
InChIKey: VRHQGOAVVGUACS-HXUWFJFHSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards Alpha-1B adrenergic receptor
Measurement: Ki = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 494.62, ALogP 3.96, HBA 6, HBD 1, PSA 91.55, QED 0.44
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCN(CC[C@H]2CCCN2S(=O)(=O)c2ccc3cc[nH]c3c2)CC1
InChIKey: UKCOOKOJJMPVCG-HSZRJFAPSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards Alpha-1B adrenergic receptor
Measurement: Ki = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 500.06, ALogP 4.96, HBA 4, HBD 1, PSA 73.48, QED 0.47
Compound (SMILES): O=S(=O)(c1ccc2cc[nH]c2c1)N1CCC[C@@H]1CCN1CCC(Oc2ccc(F)cc2)CC1
InChIKey: CCRVXKJAWVLEMD-OAQYLSRUSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards Alpha-1B adrenergic receptor
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 471.6, ALogP 4.39, HBA 4, HBD 1, PSA 65.64, QED 0.56
Compound (SMILES): COc1cc2ccc(=O)oc2cc1OC
InChIKey: GUAFOGOEJLSQBT-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from recombinant N-terminal His6x-tagged human Mcl-1 expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 25140 nM (pChEMBL 4.599999904632568)
Descriptors: MW 206.2, ALogP 1.81, HBA 4, HBD 0, PSA 48.67, QED 0.7
Compound (SMILES): O=C(O)CCCNCP(=O)(O)CCc1ccccc1
InChIKey: LNJOFRZCHPJUGG-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibitory activity against Angiotensin I converting enzyme (ACE) from rat cortex brain membrane
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 285.28, ALogP 1.91, HBA 3, HBD 3, PSA 86.63, QED 0.48
Compound (SMILES): FC(F)(F)C1Cc2ccccc2CN1
InChIKey: ZKDBUNWBYCZLQF-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibition of PNMT (Phenylethanolamine N-Methyltransferase) in vitro 
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 201.19, ALogP 2.26, HBA 1, HBD 1, PSA 12.03, QED 0.68
Compound (SMILES): CNc1cc(C)cc(C)n1
InChIKey: ZZJZYPNBSXHQQS-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: In vitro inhibition of human endothelial nitric oxide synthase.
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 136.2, ALogP 1.74, HBA 2, HBD 1, PSA 24.92, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: XCAAQMRCLAUNPI-FKQNQIITSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding activity against HIV-1 Protease
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 752.91, ALogP 1.55, HBA 10, HBD 6, PSA 218.49, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: MJOXWVYKMFPFPL-FPBYMMTFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro binding affinity against HIV protease was measured
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 861.05, ALogP -1.23, HBA 12, HBD 9, PSA 287.69, QED 0.05
Compound (SMILES): COC(=O)c1ccc(OCCCc2c[nH]cn2)cc1
InChIKey: FJGYPHFPDDDEGT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity against Histamine H3 receptor in an assay with K+ -evolved depolarization-induced release of [3H]histamine from rat synaptosomes.
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 260.29, ALogP 2.21, HBA 4, HBD 1, PSA 64.21, QED 0.64
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CC[C@H]2CCCN2S(=O)(=O)c2ccc3cc[nH]c3c2)CC1
InChIKey: JFQVHBZRRZBJFS-HSZRJFAPSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards Alpha-1B adrenergic receptor
Measurement: Ki = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 483.61, ALogP 4.45, HBA 4, HBD 1, PSA 73.48, QED 0.5
Compound (SMILES): O=C1Sc2cc3ccccc3cc2C(=O)N2CSCC12
InChIKey: FNQVLJBMDOWNSO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of the 3'-end joining activity of HIV-1 integrase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 301.39, ALogP 2.99, HBA 4, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): O=S(=O)(c1ccc2cc[nH]c2c1)N1CCC[C@@H]1CCN1CCC(n2c(O)nc3ccccc32)CC1
InChIKey: UBSGPBQBBCDFAL-HXUWFJFHSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards Alpha-1B adrenergic receptor
Measurement: Ki = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 493.63, ALogP 4.1, HBA 6, HBD 2, PSA 94.46, QED 0.42
Compound (SMILES): CC1CCCC(C(=O)O)N1C(=O)CCS
InChIKey: UHIOKYGCFGNNCU-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against Angiotensin I converting enzyme (ACE) from human blood serum
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 231.32, ALogP 1.16, HBA 3, HBD 2, PSA 57.61, QED 0.72
Compound (SMILES): COc1ccc(N(C)C(=O)CNC(=O)/C=C/c2ccc(NC(C)=O)nc2)c(SC)c1COc1cccc2ccc(C)nc12
InChIKey: LQLXUORFZSRSRP-LFIBNONCSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK to bradykinin B2 receptors of guinea pig ileum (GPI)
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 599.71, ALogP 5, HBA 8, HBD 2, PSA 122.75, QED 0.18
Compound (SMILES): N#Cc1ccc(C(=O)N2CCC3(CC2)N=C(N)c2c(F)ccc(F)c2N3)cn1
InChIKey: GIZYIOOBBUHOBS-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of iNOS in intact human DLD1 cells assessed as nitric oxide production
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 382.37, ALogP 1.99, HBA 6, HBD 2, PSA 107.4, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCCCCNC(=O)Cc1ccccc1)C(=O)O)C(=O)Nc1ccccc1
InChIKey: OLFNQERWBAAFKD-DSPMFFIESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease -1.
Measurement: Ki = 5810 nM (pChEMBL 5.239999771118164)
Descriptors: MW 628.81, ALogP 5.12, HBA 5, HBD 5, PSA 136.63, QED 0.11
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCCCCNC(=O)c1ccccc1)C(=O)O)C(=O)Nc1ccccc1
InChIKey: KULPQNMXJAAJOM-QAXCHELISA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease -1.
Measurement: Ki = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 614.79, ALogP 5.19, HBA 5, HBD 5, PSA 136.63, QED 0.12
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1ccncc1)C[C@H](O)CN1CCN(Cc2ccc(-c3ccccc3)o2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: LGMBHWQZEHFJOS-WZXFIOQESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity of compound against HIV-1 protease in HIV-1 (K-60C) strain
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 721.78, ALogP 3.73, HBA 9, HBD 4, PSA 140.4, QED 0.16
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1cccnc1)C[C@H](O)CN1CCN(CC2=CC3C=CSC3S2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: XJPWYIFOSHVNSZ-RMERSUQASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity of compound against HIV-1 protease in HIV-1 (K-60C) strain
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 719.85, ALogP 3.1, HBA 10, HBD 4, PSA 127.26, QED 0.26
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1ccncc1)C[C@H](O)CN1CCN(CC2=CC3C=CSC3S2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: RCVJADBDODGTDD-RMERSUQASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity of compound against HIV-1 protease in HIV-1 (K-60C) strain
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 719.85, ALogP 3.1, HBA 10, HBD 4, PSA 127.26, QED 0.26
Compound (SMILES): C(=C/c1ccccc1)\CNC1CCN(Cc2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: OBRNDMMNGQUYJB-XXDGJWBXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from dopamine D2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.45, ALogP 3.95, HBA 2, HBD 1, PSA 15.27, QED 0.87
Compound (SMILES): CN(C/C=C/c1ccccc1)C1CCN(Cc2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: SKHYSDMJSYJDMZ-WDOSNMPVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from dopamine D2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.48, ALogP 4.3, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): O=S(=O)(c1ccc2cc[nH]c2c1)N1CCC[C@@H]1CCN1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: CKOGHPCHAYJBFY-JOCHJYFZSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards Alpha-1B adrenergic receptor
Measurement: Ki = 1.288 nM (pChEMBL 8.890000343322754)
Descriptors: MW 476.65, ALogP 5.07, HBA 3, HBD 2, PSA 72.2, QED 0.41
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2ccnc(CO)c2)c1
InChIKey: XVPDAZBIIIETTF-IGBPDSSZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Concentration required for the inhibition of phosphatidyl inositol hydrolysis in chinese hamster ovary cells expressing human GnRH receptor (Gonadotropin Release Hormone receptor)
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 592.83, ALogP 6.95, HBA 4, HBD 3, PSA 81.25, QED 0.17
Compound (SMILES): C(=C/c1ccccc1)\CN(C/C=C/c1ccccc1)C1CCN(Cc2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: MLRFQNLGRCMQJS-CPPDQFTFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from dopamine D2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.62, ALogP 6.38, HBA 2, HBD 0, PSA 6.48, QED 0.39
Compound (SMILES): COc1ccc2c(c1)C(CNC(C)=O)CC2
InChIKey: MLAXPUOYXLGNNM-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 219.28, ALogP 1.86, HBA 2, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): CN(CC#Cc1ccccc1)C1CCN(Cc2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: HYCKEOPQRRKWMC-WLHGVMLRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from dopamine D2 receptor
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 318.46, ALogP 3.63, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): O=C1c2c(c3c4cc(O)ccc4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4c(O)cccc4c23)C(=O)N1NC(CO)CO
InChIKey: SJNJBNZBLULWCX-UHFFFAOYSA-N
Target: DNA topoisomerase 2-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92547
Assay: In vitro inhibition of Topoisomerase II-mediated DNA cleavage using supercoiled pBR322 plasmid DNA.
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 608.56, ALogP -0.73, HBA 13, HBD 10, PSA 241.2, QED 0.11
Compound (SMILES): O=C1c2c(c3c4cc(O)ccc4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NC(CO)CO
InChIKey: SRIKSZSAQYUNQQ-UHFFFAOYSA-N
Target: DNA topoisomerase 2-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92547
Assay: In vitro inhibition of Topoisomerase II-mediated DNA cleavage using supercoiled pBR322 plasmid DNA.
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 608.56, ALogP -0.73, HBA 13, HBD 10, PSA 241.2, QED 0.11
Compound (SMILES): O=C1c2c(c3c4cc(O)ccc4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4ccc(O)cc4c23)C(=O)N1NC(CO)CO
InChIKey: LOJRQZJKRCGYQW-UHFFFAOYSA-N
Target: DNA topoisomerase 2-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92547
Assay: In vitro inhibition of Topoisomerase II-mediated DNA cleavage using supercoiled pBR322 plasmid DNA.
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 608.56, ALogP -0.73, HBA 13, HBD 10, PSA 241.2, QED 0.11
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2cc[n+]([O-])c(C)c2)c1
InChIKey: BRIGXZPPTLOWSJ-XNPSPRNGSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Concentration required for the inhibition of phosphatidyl inositol hydrolysis in chinese hamster ovary cells expressing human GnRH receptor (Gonadotropin Release Hormone receptor)
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 592.83, ALogP 7.01, HBA 3, HBD 2, PSA 75.07, QED 0.12
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2cc[n+]([O-])cc2)c1
InChIKey: WZUOLVKXEZUZND-WPCLDFDBSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Concentration required for the inhibition of phosphatidyl inositol hydrolysis in chinese hamster ovary cells expressing human GnRH receptor (Gonadotropin Release Hormone receptor)
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 578.8, ALogP 6.7, HBA 3, HBD 2, PSA 75.07, QED 0.13
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4c(O)cccc4c23)C(=O)N1NC(CO)CO
InChIKey: QFBRHUWXSGHGOF-UHFFFAOYSA-N
Target: DNA topoisomerase 2-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92547
Assay: In vitro inhibition of Topoisomerase II-mediated DNA cleavage using supercoiled pBR322 plasmid DNA.
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 608.56, ALogP -0.73, HBA 13, HBD 10, PSA 241.2, QED 0.11
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NC(CO)CO
InChIKey: QMVPQBFHUJZJCS-UHFFFAOYSA-N
Target: DNA topoisomerase 2-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92547
Assay: In vitro inhibition of Topoisomerase II-mediated DNA cleavage using supercoiled pBR322 plasmid DNA.
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 608.56, ALogP -0.73, HBA 13, HBD 10, PSA 241.2, QED 0.11
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4ccc(O)cc4c23)C(=O)N1NC(CO)CO
InChIKey: ZVHAYOOTQYGIAX-UHFFFAOYSA-N
Target: DNA topoisomerase 2-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92547
Assay: In vitro inhibition of Topoisomerase II-mediated DNA cleavage using supercoiled pBR322 plasmid DNA.
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 608.56, ALogP -0.73, HBA 13, HBD 10, PSA 241.2, QED 0.11
Compound (SMILES): CNC(=O)C(=O)CCCCCCC(=O)Nc1cccc(-c2ccccc2)c1
InChIKey: QUTIXALGBQKSDN-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 in HEK293 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 366.46, ALogP 3.95, HBA 3, HBD 2, PSA 75.27, QED 0.49
Compound (SMILES): O=C(C#Cc1ccccc1)N(c1ccccc1)C1CCN(Cc2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: UCQFEMQWDCENGN-WLHGVMLRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from dopamine D2 receptor
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 394.52, ALogP 4.74, HBA 2, HBD 0, PSA 23.55, QED 0.6
Compound (SMILES): CN(C(=O)C#Cc1ccccc1)C1CCN(Cc2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: QPJJOSONTNSHJX-WLHGVMLRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from dopamine D2 receptor
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 332.45, ALogP 3.16, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
InChIKey: UYYUHWSVKOGLPA-ASDGIDEWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro concentration required to inhibit 50% activity of HIV protease was measured (exp 2)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 582.7, ALogP 2.05, HBA 8, HBD 4, PSA 160.29, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)C1CC2CCCCC2CN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
InChIKey: KWJAFFUEDWUZAR-XZMQEHLKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding activity against HIV-1 Protease
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 649.83, ALogP 3.04, HBA 7, HBD 5, PSA 163.09, QED 0.22
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCCCN1Cc2ccccc2C1=O)C(=O)O)C(=O)Nc1ccccc1
InChIKey: XCJPWKHINIJNBZ-QAXCHELISA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease -1.
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 612.77, ALogP 5.03, HBA 5, HBD 4, PSA 127.84, QED 0.16
Compound (SMILES): CCOC(=O)N1CCC(Nc2cc(OC)ccn2)CC1
InChIKey: GCTVYNAQYNTXBH-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: In vitro inhibition of human endothelial nitric oxide synthase.
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 279.34, ALogP 2.12, HBA 5, HBD 1, PSA 63.69, QED 0.91
Compound (SMILES): CCOC(=O)N1CCC(Nc2ccccn2)CC1
InChIKey: LIKFZBWZGQWAMR-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: In vitro inhibition of human endothelial nitric oxide synthase.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.31, ALogP 2.11, HBA 4, HBD 1, PSA 54.46, QED 0.89
Compound (SMILES): C[C@]12CCC(O)CC1=CCC1C2CC[C@]2(C)C(c3ccnn3-c3ccccc3)=CCC12
InChIKey: MEYBRQJIPYRMAI-UJOLWACXSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat testicual microsomal Cytochrome P450 17A1
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 414.59, ALogP 6.19, HBA 3, HBD 1, PSA 38.05, QED 0.6
Compound (SMILES): Cn1nccc1C1=CCC2C3CC=C4CC(O)CC[C@]4(C)C3CC[C@]12C
InChIKey: VHPGMNFYRNXNDD-ANUSRGAUSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat testicual microsomal Cytochrome P450 17A1
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 352.52, ALogP 4.74, HBA 3, HBD 1, PSA 38.05, QED 0.74
Compound (SMILES): CCCCP(=O)(O)CCCN
InChIKey: ONNMDRQRSGKZCN-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit rho-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24046
Assay: Antagonist activity at human GABAc Rho1 receptor expressed in Xenopus oocytes assessed as whole cell current production by two electrode voltage clamp method
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 179.2, ALogP 1.41, HBA 2, HBD 2, PSA 63.32, QED 0.61
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2ccnc(C(C)O)c2)c1
InChIKey: AFYQABBRKIZIFQ-YHQYICKOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Concentration required for the inhibition of phosphatidyl inositol hydrolysis in chinese hamster ovary cells expressing human GnRH receptor (Gonadotropin Release Hormone receptor)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 606.86, ALogP 7.51, HBA 4, HBD 3, PSA 81.25, QED 0.16
Compound (SMILES): CC(=O)c1cc(CCNC[C@@H](C)c2c(-c3cc(C)cc(C)c3)[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc23)ccn1
InChIKey: WJPAHTHQLGSMQT-XNPSPRNGSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Concentration required for the inhibition of phosphatidyl inositol hydrolysis in chinese hamster ovary cells expressing human GnRH receptor (Gonadotropin Release Hormone receptor)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 604.84, ALogP 7.66, HBA 4, HBD 2, PSA 78.09, QED 0.14
Compound (SMILES): O=C1c2c(c3c4cccc(O)c4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NC(CO)CO
InChIKey: IVUMTXDNGYOSOW-UHFFFAOYSA-N
Target: DNA topoisomerase 2-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92547
Assay: In vitro inhibition of Topoisomerase II-mediated DNA cleavage using supercoiled pBR322 plasmid DNA.
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 608.56, ALogP -0.73, HBA 13, HBD 10, PSA 241.2, QED 0.11
Compound (SMILES): O=C1c2c(c3c4cccc(O)c4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4ccc(O)cc4c23)C(=O)N1NC(CO)CO
InChIKey: RTYCLPBRMSOKKH-UHFFFAOYSA-N
Target: DNA topoisomerase 2-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92547
Assay: In vitro inhibition of Topoisomerase II-mediated DNA cleavage using supercoiled pBR322 plasmid DNA.
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 608.56, ALogP -0.73, HBA 13, HBD 10, PSA 241.2, QED 0.11
Compound (SMILES): O=C1c2c(c3c4cc(O)cc(O)c4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4c(O)cc(O)cc4c23)C(=O)N1NC(CO)CO
InChIKey: JCRNITBPSQPGNF-UHFFFAOYSA-N
Target: DNA topoisomerase 2-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92547
Assay: In vitro inhibition of Topoisomerase II-mediated DNA cleavage using supercoiled pBR322 plasmid DNA.
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 640.56, ALogP -1.32, HBA 15, HBD 12, PSA 281.66, QED 0.1
Compound (SMILES): O=C(C#Cc1ccccc1)NC1CCN(Cc2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: NBUMMTVBNDGQSD-WLHGVMLRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from dopamine D2 receptor
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 318.42, ALogP 2.82, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): C(#Cc1ccccc1)CN(c1ccccc1)C1CCN(Cc2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: IELIVTZRRWRREC-WLHGVMLRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from dopamine D2 receptor
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 380.54, ALogP 5.21, HBA 2, HBD 0, PSA 6.48, QED 0.56
Compound (SMILES): COc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(SC)c(COc3cccc4ccc(C)nc34)c2SC)cc1
InChIKey: YMXBZVMREZEHOV-LDADJPATSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK to bradykinin B2 receptors of guinea pig ileum (GPI)
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 587.77, ALogP 6.37, HBA 7, HBD 1, PSA 80.76, QED 0.16
Compound (SMILES): CCCN(C)C(=O)CN1C[C@H](c2cccc(OC)c2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: SOJFYIBAYMDZOI-JRFVFWCSSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellar tissue using [125I]-ET-1 as radioligand.
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 440.54, ALogP 3.41, HBA 5, HBD 1, PSA 79.31, QED 0.64
Compound (SMILES): CCCN(C)[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: NXAIKJLHJJDCAN-QJPTWQEYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase of influenza A
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 269.35, ALogP -0.06, HBA 4, HBD 3, PSA 95.66, QED 0.65
Compound (SMILES): CC(=O)N[C@H]1[C@H](N(C)C2CCCCC2)C=C(C(=O)O)C[C@@H]1N
InChIKey: CJRHXCLZYDLFTK-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase of influenza A
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 309.41, ALogP 0.87, HBA 4, HBD 3, PSA 95.66, QED 0.72
Compound (SMILES): CCC(CC)N(C)[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: SXSWDQYDUTZALK-BFHYXJOUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase of influenza A
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 297.4, ALogP 0.72, HBA 4, HBD 3, PSA 95.66, QED 0.67
Compound (SMILES): CCCCN(C)[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: YSTLRIPWHBZYEM-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase of influenza A
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 283.37, ALogP 0.33, HBA 4, HBD 3, PSA 95.66, QED 0.65
Compound (SMILES): O=C(O)CCCCC(=O)O
InChIKey: WNLRTRBMVRJNCN-UHFFFAOYSA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VC69
Assay: Inhibition of mouse Oat1-mediated [3H]PAH uptake in Xenopus oocytes after 1 hr
Measurement: Ki = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 146.14, ALogP 0.72, HBA 2, HBD 2, PSA 74.6, QED 0.56
Compound (SMILES): COc1c(N(C)C(=O)CNC(=O)/C=C/c2ccc(C(F)(F)F)cc2)ccc(SC)c1COc1cccc2ccc(C)nc12
InChIKey: CNQXHTZBJVYQCO-GZTJUZNOSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK to bradykinin B2 receptors of guinea pig ileum (GPI)
Measurement: Ki = 45.4 nM (pChEMBL 7.340000152587891)
Descriptors: MW 609.67, ALogP 6.66, HBA 6, HBD 1, PSA 80.76, QED 0.16
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)CCC3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: OGLPMQNZHVJQFI-NNFJYWIMSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellar tissue using [125I]-ET-1 as radioligand.
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 506.69, ALogP 5.45, HBA 4, HBD 1, PSA 70.08, QED 0.41
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: DFPCVVZATIUBJZ-USOMCTOXSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against endothelin B receptor in porcine cerebellar tissue
Measurement: IC50 = 984 nM (pChEMBL 6.010000228881836)
Descriptors: MW 524.66, ALogP 4.74, HBA 6, HBD 1, PSA 88.54, QED 0.43
Compound (SMILES): CCN(Cc1ccc(C)cc1)Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1
InChIKey: OKHRWBVXVXXGLN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity, displacement of [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 426.58, ALogP 4.81, HBA 4, HBD 1, PSA 62.4, QED 0.53
Compound (SMILES): CCN(Cc1ccc(Cl)cc1)Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1
InChIKey: NVCMKCBLQDUADQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity, displacement of [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 447, ALogP 5.16, HBA 4, HBD 1, PSA 62.4, QED 0.49
Compound (SMILES): CCCN(CC)[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: HXGVFIWGGUQRIO-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase of influenza A
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 283.37, ALogP 0.33, HBA 4, HBD 3, PSA 95.66, QED 0.65
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1ccncc1)C[C@H](O)CN1CCN(Cc2cc3ccccc3o2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: DIVWCYHNQIMLLP-NKBKYVEPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity of compound against HIV-1 protease in HIV-1 (K-60C) strain
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 695.74, ALogP 3.21, HBA 9, HBD 4, PSA 140.4, QED 0.18
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1ccncc1)C[C@H](O)CN1CCN(Cc2cc3cccc(Cl)c3o2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: KQOVSEYTSQWNCB-CEWIDEQNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity of compound against HIV-1 protease in HIV-1 (K-60C) strain
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 730.18, ALogP 3.87, HBA 9, HBD 4, PSA 140.4, QED 0.17
Compound (SMILES): O=c1cc(-c2ccccc2)c2ccc(O)cc2o1
InChIKey: IVJMJRRORVMRJJ-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 3529 nM (pChEMBL 5.449999809265137)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.66
Compound (SMILES): O=C1c2c(c3c4ccccc4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NC(CO)CO
InChIKey: FWOMNSHUGZGFMK-UHFFFAOYSA-N
Target: DNA topoisomerase 2-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92547
Assay: In vitro inhibition of Topoisomerase II-mediated DNA cleavage using supercoiled pBR322 plasmid DNA.
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 592.56, ALogP -0.44, HBA 12, HBD 9, PSA 220.97, QED 0.12
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4ccccc4c23)C(=O)N1NC(CO)CO
InChIKey: WBOZEGWXOQPRQA-UHFFFAOYSA-N
Target: DNA topoisomerase 2-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92547
Assay: In vitro inhibition of Topoisomerase II-mediated DNA cleavage using supercoiled pBR322 plasmid DNA.
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 592.56, ALogP -0.44, HBA 12, HBD 9, PSA 220.97, QED 0.12
Compound (SMILES): O=C1c2c(c3c4ccccc4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4cccc(O)c4c23)C(=O)N1NC(CO)CO
InChIKey: QBUADAHNTFWFRP-UHFFFAOYSA-N
Target: DNA topoisomerase 2-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92547
Assay: In vitro inhibition of Topoisomerase II-mediated DNA cleavage using supercoiled pBR322 plasmid DNA.
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 592.56, ALogP -0.44, HBA 12, HBD 9, PSA 220.97, QED 0.12
Compound (SMILES): O=C1c2c(c3c4ccccc4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4ccc(O)cc4c23)C(=O)N1NC(CO)CO
InChIKey: XKJLIBHNRDDCCR-UHFFFAOYSA-N
Target: DNA topoisomerase 2-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92547
Assay: In vitro inhibition of Topoisomerase II-mediated DNA cleavage using supercoiled pBR322 plasmid DNA.
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 592.56, ALogP -0.44, HBA 12, HBD 9, PSA 220.97, QED 0.12
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4c(O)cc(O)cc4c23)C(=O)N1NC(CO)CO
InChIKey: JPNGWDQTHCEPFM-UHFFFAOYSA-N
Target: DNA topoisomerase 2-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92547
Assay: In vitro inhibition of Topoisomerase II-mediated DNA cleavage using supercoiled pBR322 plasmid DNA.
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 624.56, ALogP -1.03, HBA 14, HBD 11, PSA 261.43, QED 0.1
Compound (SMILES): CCCCCc1cc2c(c3c1CCCO3)C1C=C(C)CCC1C(C)(C)O2
InChIKey: ZSWRBXLXOXOSOJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity for Cannabinoid receptor 2
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 354.53, ALogP 6.36, HBA 2, HBD 0, PSA 18.46, QED 0.46
Compound (SMILES): CCCCCc1cc2c(c3c1CCCO3)C1CC=CC[C@H]1C(C)(C)O2
InChIKey: LKLPFIQXMZIEMA-MUMRKEEXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Binding affinity for Cannabinoid receptor 2
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 340.51, ALogP 5.97, HBA 2, HBD 0, PSA 18.46, QED 0.5
Compound (SMILES): O=c1c(/C=N/OCCCCCO/N=C/c2cc(Br)c(O)c(Br)c2)coc2c(Cl)cc(Cl)cc12
InChIKey: IKVWNSIHUKQMGJ-ILLNUACUSA-N
Target: Sulfotransferase 1E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49888
Assay: Compound was tested for inhibition against estrogen sulfotransferase (EST), a human cytosolic sulfotransferase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 621.11, ALogP 6.9, HBA 7, HBD 1, PSA 93.62, QED 0.15
Compound (SMILES): CCN(Cc1cccc(OC)c1)Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1
InChIKey: YYHXUDXIKZMUCQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity, displacement of [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 442.58, ALogP 4.51, HBA 5, HBD 1, PSA 71.63, QED 0.5
Compound (SMILES): CCC(CC)C(=O)N[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: RUXBAAFLWYBMAI-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of neuraminidase of influenza B
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 311.38, ALogP 0.15, HBA 4, HBD 4, PSA 121.52, QED 0.56
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1NC(=O)C(C)C
InChIKey: ZDYZHXUKXANZNA-HBNTYKKESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase of influenza A
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 283.33, ALogP -0.63, HBA 4, HBD 4, PSA 121.52, QED 0.55
Compound (SMILES): O=C1Sc2ccc(Br)cc2C(=O)N2CSCC12
InChIKey: BSMXFJKVNOUMID-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of the 3'-end joining activity of HIV-1 integrase
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 330.23, ALogP 2.6, HBA 4, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): Cc1ccc2c(c1)C(=O)N1CCSC1C(=O)S2
InChIKey: AYWJIQYRCOQHDR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of the 3'-end joining activity of HIV-1 integrase
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 265.36, ALogP 2.14, HBA 4, HBD 0, PSA 37.38, QED 0.72
Compound (SMILES): CC(C)(C)OC(=O)[C@@H]1CCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
InChIKey: UYYUHWSVKOGLPA-CQJMVLFOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro concentration required to inhibit 50% activity of HIV protease was measured (exp 2)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 582.7, ALogP 2.05, HBA 8, HBD 4, PSA 160.29, QED 0.26
Compound (SMILES): O=c1c2c(nc3ccccn32)n(Cc2ccccc2)c(=O)n1Cc1ccccc1
InChIKey: MRCLOFVOQWMJPM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Ability to displace [125I]- AB-MECA from HEK 293 cell membrane expressing the human Adenosine A3 receptor
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 382.42, ALogP 2.91, HBA 6, HBD 0, PSA 61.3, QED 0.48
Compound (SMILES): CCCN(CCC)[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: MUAKAPZVYKVOTQ-BFHYXJOUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase of influenza A
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 297.4, ALogP 0.72, HBA 4, HBD 3, PSA 95.66, QED 0.64
Compound (SMILES): CCC(CC)N[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: DLUDMOWAEDKCDD-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A viral enzyme neuraminidase
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 283.37, ALogP 0.38, HBA 4, HBD 4, PSA 104.45, QED 0.56
Compound (SMILES): CCCN[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: FNCJWVGYTHJBEJ-HBNTYKKESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase of influenza A
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 255.32, ALogP -0.4, HBA 4, HBD 4, PSA 104.45, QED 0.53
Compound (SMILES): O=C(/C=C/c1ccccc1)NC1CCN(Cc2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: AFLDFPZVFGTFPO-FBMYCXESSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from dopamine D2 receptor
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 320.44, ALogP 3.48, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): O/N=C/c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: SNDKJSPRXYSHAS-XVDICVRISA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity against Histamine H3 receptor in an assay with K+ -evolved depolarization-induced release of [3H]histamine from rat synaptosomes.
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 245.28, ALogP 2.23, HBA 4, HBD 2, PSA 70.5, QED 0.35
Compound (SMILES): CCCn1c(=O)c2c(nc3cc(OC)ccn32)n(Cc2ccccc2)c1=O
InChIKey: ZOGPOQHYQBSBBL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Ability to displace [125I]- AB-MECA from HEK 293 cell membrane expressing the human Adenosine A3 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 364.41, ALogP 2.28, HBA 7, HBD 0, PSA 70.53, QED 0.54
Compound (SMILES): CCCn1c(=O)c2c(nc3cc(-c4ccccc4)ccn32)n(Cc2ccccc2)c1=O
InChIKey: PRAIDRDLWXIJJH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 410.48, ALogP 3.94, HBA 6, HBD 0, PSA 61.3, QED 0.44
Compound (SMILES): COC(=O)CCCCC(=O)NCC(=O)N(C)c1ccc(OC)c(COc2cccc3ccc(C)nc23)c1SC
InChIKey: DWSHMWJCXXOESP-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK to bradykinin B2 receptors of guinea pig ileum (GPI)
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 553.68, ALogP 4.67, HBA 8, HBD 1, PSA 107.06, QED 0.18
Compound (SMILES): Oc1nc2cc(Cl)c(Cl)cc2n2cnnc12
InChIKey: IESYTBDOVCIPKA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Compound was evaluated for its binding affinity towards strychnine - insensitive glycine site of NMDA in presence of [3H]- CPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 255.06, ALogP 2.29, HBA 5, HBD 1, PSA 63.31, QED 0.67