lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1nsnc1N1CCN(C[C@@H](Cc2cccnc2)NC(=O)C2(C)CCCCC2)CC1
InChIKey: SWKBPFACSXLZFM-LJQANCHMSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Percent inhibition towards dopamine D4 receptor
Measurement: IC50 = 1102 nM (pChEMBL 5.960000038146973)
Descriptors: MW 458.63, ALogP 2.76, HBA 8, HBD 1, PSA 83.48, QED 0.65
Compound (SMILES): COCC#CCC(NS(=O)(=O)c1ccc(NC(=O)c2ccc(OC)cc2)cc1)C(=O)O
InChIKey: QFUKIOJKDCKUGI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against human matrix metalloprotease-13 in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 446.48, ALogP 1.72, HBA 6, HBD 3, PSA 131.03, QED 0.5
Compound (SMILES): CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: VGIQUSQBXZXBGW-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of the Phospholipase A2 (Lp-PLA2) enzyme in whole human plasma
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 720.84, ALogP 7.06, HBA 8, HBD 0, PSA 76.26, QED 0.07
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC(CC#CCOc3ccccc3)C(=O)O)cc2)cc1
InChIKey: ZZBMCFITYYSQSJ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against human matrix metalloprotease-13 in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 508.55, ALogP 3.15, HBA 6, HBD 3, PSA 131.03, QED 0.36
Compound (SMILES): O=C(O)C(CC#CCOc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1
InChIKey: MWPVYUMZDJJEOU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against human matrix metalloprotease-13 in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 514.4, ALogP 4.32, HBA 4, HBD 2, PSA 92.7, QED 0.44
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(CC#CCc3ccccc3)C(=O)O)cc2)cc1
InChIKey: PMHIYNQSFXKIMZ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against human matrix metalloprotease-13 in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 449.53, ALogP 3.73, HBA 4, HBD 2, PSA 92.7, QED 0.51
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2
InChIKey: IAKHMKGGTNLKSZ-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 399.44, ALogP 2.87, HBA 6, HBD 1, PSA 83.09, QED 0.83
Compound (SMILES): COc1ccc(S(=O)(=O)c2csc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)c2)cc1
InChIKey: WUKUJFFVJZRRNH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against human matrix metalloprotease-13 in quenched fluorescence assay at pH 7.4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.6, ALogP 2.76, HBA 7, HBD 2, PSA 126.84, QED 0.45
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(CC#CCN3CCCC3)C(=O)O)cc2)cc1
InChIKey: PTRUGAYWWQMKAT-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against human matrix metalloprotease-13 in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 442.54, ALogP 2.58, HBA 5, HBD 2, PSA 95.94, QED 0.61
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1OCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: RJSZSZMMKYSISN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: compound was measured as affinity for sigma receptor labeled with [3H]-SKF- 10,0477 radioligand in slide-mounted slices
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 442.59, ALogP 3.45, HBA 7, HBD 0, PSA 65.98, QED 0.5
Compound (SMILES): COCC#CCC(NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O
InChIKey: GCCFOYRWIAVTCA-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against human matrix metalloprotease-13 in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 452.33, ALogP 2.89, HBA 4, HBD 2, PSA 92.7, QED 0.63
Compound (SMILES): O=C(O)C(CC#Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc3c(c2)OCO3)cc1
InChIKey: WYTXTYOLYMMDCW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against human matrix metalloprotease-13 in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 449.48, ALogP 3.26, HBA 5, HBD 2, PSA 101.93, QED 0.56
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(CC#CCN3CCN(S(C)(=O)=O)CC3)C(=O)O)cc2)cc1
InChIKey: LRNHIFFROICLCJ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against human matrix metalloprotease-13 in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 535.64, ALogP 1.06, HBA 7, HBD 2, PSA 133.32, QED 0.46
Compound (SMILES): O=C(O)C(CC#CCN1CCCC1)NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: ZJBLIILJIFWDHP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against human matrix metalloprotease-13 in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 412.51, ALogP 2.57, HBA 4, HBD 2, PSA 86.71, QED 0.68
Compound (SMILES): COCCOc1ccc(-c2ccc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)cc2)cc1
InChIKey: NJHUORLPMNSFLB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against human matrix metalloprotease-13 in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 479.55, ALogP 3.55, HBA 5, HBD 2, PSA 101.93, QED 0.34
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)s2)cc1
InChIKey: HSFOMBDSDMOJCP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against human matrix metalloprotease-13 in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 441.53, ALogP 3.6, HBA 5, HBD 2, PSA 92.7, QED 0.55
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NC(CC#Cc2ccccc2)C(=O)O)cc1)c1ccc(Cl)cc1
InChIKey: ZCJYXMGAZICHPN-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against human matrix metalloprotease-13 in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 482.95, ALogP 3.77, HBA 4, HBD 3, PSA 112.57, QED 0.44
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NC(CC#CCN2CCOCC2)C(=O)O)cc1)c1ccc(Br)cc1
InChIKey: AWDSUFIHUSMPAR-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against human matrix metalloprotease-13 in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 550.43, ALogP 2.16, HBA 6, HBD 3, PSA 125.04, QED 0.43
Compound (SMILES): CSc1ccc(-c2ccc(S(=O)(=O)NC(CC#CCN3CCOCC3)C(=O)O)cc2)cc1
InChIKey: XZFOATQBCODVSR-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against human matrix metalloprotease-13 in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 474.6, ALogP 2.53, HBA 6, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(CC#CCN3CCN(C(=O)OC(C)(C)C)CC3)C(=O)O)cc2)cc1
InChIKey: YUOAPDQYFOIVNS-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against human matrix metalloprotease-13 in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 1691 nM (pChEMBL 5.769999980926514)
Descriptors: MW 557.67, ALogP 3.04, HBA 7, HBD 2, PSA 125.48, QED 0.47
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(CC#Cc3ccc(N4CCOCC4)cc3)C(=O)O)cc2)cc1
InChIKey: LQLNFJVHRIWFTO-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against human matrix metalloprotease-13 in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 520.61, ALogP 3.37, HBA 6, HBD 2, PSA 105.17, QED 0.44
Compound (SMILES): COCC#CCC(NS(=O)(=O)c1ccc(NC(=O)N2CCCC2)cc1)C(=O)O
InChIKey: SBJYHMQPQSBUBA-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against human matrix metalloprotease-13 in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 409.46, ALogP 1.09, HBA 5, HBD 3, PSA 125.04, QED 0.58
Compound (SMILES): O=C(O)C(CC#Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1
InChIKey: NDCGWDYXJPEWRR-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against human matrix metalloprotease-13 in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 481.57, ALogP 5.19, HBA 3, HBD 2, PSA 83.47, QED 0.36
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NC(CC#CCOc2ccccc2)C(=O)O)cc1)c1ccc(Br)cc1
InChIKey: GLFZNNLEMNMSQE-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against human matrix metalloprotease-13 in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 557.42, ALogP 3.91, HBA 5, HBD 3, PSA 121.8, QED 0.34
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(CC#CCN3CCOCC3)C(=O)O)cc2)cc1
InChIKey: DPNFTGXQMOIHKK-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against human matrix metalloprotease-13 in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 458.54, ALogP 1.82, HBA 6, HBD 2, PSA 105.17, QED 0.58
Compound (SMILES): COc1ccc(CC2=C(c3ccc(Cl)c(Cl)c3)C(=O)OC2(O)c2ccc(OC)cc2)cc1
InChIKey: RYEVVTBWAHSOKY-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 471.34, ALogP 5.41, HBA 5, HBD 1, PSA 64.99, QED 0.49
Compound (SMILES): O=C(O)C(CC#CCN1CCOCC1)NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: ILNPRELUGQHUMU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against human matrix metalloprotease-13 in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 869 nM (pChEMBL 6.059999942779541)
Descriptors: MW 428.51, ALogP 1.81, HBA 5, HBD 2, PSA 95.94, QED 0.65
Compound (SMILES): COCC#CCC(NS(=O)(=O)c1ccc(-c2ccc(OC)cc2)cc1)C(=O)O
InChIKey: QJKGJGURDPRKGW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against human matrix metalloprotease-13 in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 403.46, ALogP 2.13, HBA 5, HBD 2, PSA 101.93, QED 0.65
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(CC#CCN3CCN(c4ccccc4)CC3)C(=O)O)cc2)cc1
InChIKey: GVUFJCREUUFMPP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against human matrix metalloprotease-13 in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 774 nM (pChEMBL 6.110000133514404)
Descriptors: MW 533.65, ALogP 3.31, HBA 6, HBD 2, PSA 99.18, QED 0.41
Compound (SMILES): Cc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1
InChIKey: HUUWRVJBRKRKHX-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Tested for antagonistic activity against Endothelin B receptor in human (CHO expressed).
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 400.43, ALogP 4.12, HBA 5, HBD 1, PSA 64.99, QED 0.67
Compound (SMILES): C1=C(c2cnccn2)C2CC[C@H](CC1)N2
InChIKey: OUIUWJZTMGVMCX-FTNKSUMCSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Binding affinity at rat brain Nicotinic acetylcholine receptor alpha3-beta4
Measurement: Ki = 2846 nM (pChEMBL 5.550000190734863)
Descriptors: MW 201.27, ALogP 1.77, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): C1=C(c2cncnc2)C2CC[C@H](CC1)N2
InChIKey: PAOZWTXNJKJBTG-NUHJPDEHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Binding affinity at rat brain Nicotinic acetylcholine receptor alpha3-beta4
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 201.27, ALogP 1.77, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): COc1ccc(CC2=C(c3ccc4c(c3)OCO4)C(=O)OC2(O)c2ccc(OC)cc2)cc1
InChIKey: SUKHVLAHDGZTPC-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Tested for antagonistic activity against Endothelin B receptor in the humans (CHO expressed).
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 446.46, ALogP 3.83, HBA 7, HBD 1, PSA 83.45, QED 0.58
Compound (SMILES): O=C1OC(O)(c2ccccc2)C(Cc2ccccc2)=C1c1ccc2c(c1)OCO2
InChIKey: SDCJODJPKKXXTB-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Tested for antagonistic activity against Endothelin B receptor in human (CHO expressed).
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 386.4, ALogP 3.81, HBA 5, HBD 1, PSA 64.99, QED 0.69
Compound (SMILES): O=C1OC(O)(c2ccc(Cl)cc2)C(Cc2ccccc2)=C1c1ccc2c(c1)OCO2
InChIKey: HIOIBSDPMJWBMG-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Tested for antagonistic activity against Endothelin B receptor in the humans (CHO expressed).
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 420.85, ALogP 4.47, HBA 5, HBD 1, PSA 64.99, QED 0.63
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1
InChIKey: JZHLIUOZBXWYGJ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Tested for antagonistic activity against Endothelin B receptor in human (CHO expressed).
Measurement: IC50 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 416.43, ALogP 3.82, HBA 6, HBD 1, PSA 74.22, QED 0.64
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(OC)c(C)c2)cc1
InChIKey: LCTRHYXOTRTJQR-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 > 1140 nM (pChEMBL 5.942999839782715)
Descriptors: MW 460.48, ALogP 4.14, HBA 7, HBD 1, PSA 83.45, QED 0.55
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(Cl)cc2)cc1
InChIKey: BIXNVCGHAZAOLY-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Tested for antagonistic activity against Endothelin B receptor in the humans (CHO expressed).
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 450.87, ALogP 4.48, HBA 6, HBD 1, PSA 74.22, QED 0.58
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(C)cc2)cc1
InChIKey: SGMHXYMWOLAIMX-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Tested for antagonistic activity against Endothelin B receptor in the humans (CHO expressed).
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 430.46, ALogP 4.13, HBA 6, HBD 1, PSA 74.22, QED 0.61
Compound (SMILES): C=CCn1c(=O)c2[nH]c(-c3ccccc3)nc2n(C)c1=O
InChIKey: MJCQAXMJLOGLCR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity at rat Adenosine A2A receptor by [3H]-CGS- 21680 displacement.
Measurement: Ki = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 282.3, ALogP 1.28, HBA 5, HBD 1, PSA 72.68, QED 0.74
Compound (SMILES): COc1ccc(CC2=C(c3ccc(C)cc3)C(=O)OC2(O)c2ccc(OC)cc2)cc1
InChIKey: OKZRQVZTVLKRLK-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 416.47, ALogP 4.41, HBA 5, HBD 1, PSA 64.99, QED 0.6
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccccc2CN1
InChIKey: FIUSEJZZMQXDRM-NGURIHQZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human cloned Opioid receptor mu 1 using [3H]DAMGO
Measurement: Ki = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 449.64, ALogP 3.85, HBA 4, HBD 3, PSA 64.6, QED 0.63
Compound (SMILES): COc1ccc(CC2=C(c3ccc(OC)cc3)C(=O)OC2(O)c2ccc(OC)cc2)cc1
InChIKey: JCPFQTABMZGRMJ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 432.47, ALogP 4.11, HBA 6, HBD 1, PSA 74.22, QED 0.57
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)CCc1ccc(O)cc1
InChIKey: BOXRUELCJUEBJH-FBQMUFCQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of [35S]GTP-gamma-S, binding from Opioid receptor mu 1 in Guinea pig Caudate stimulated by DAMGO
Measurement: Ki = 7.25 nM (pChEMBL 8.140000343322754)
Descriptors: MW 438.61, ALogP 4.47, HBA 4, HBD 3, PSA 72.8, QED 0.57
Compound (SMILES): CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
InChIKey: RCINICONZNJXQF-MZXODVADSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 853.92, ALogP 3.74, HBA 14, HBD 4, PSA 221.29, QED 0.13
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2ccc(NS(C)(=O)=O)cc2)c1
InChIKey: RRLFSIAYEBCALH-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin binding to rat pituitary Gonadotropin-releasing hormone receptor, in the absence of bovine serum albumin (BSA)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 489.69, ALogP 5.98, HBA 3, HBD 3, PSA 73.99, QED 0.23
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1
InChIKey: ZLVXBBHTMQJRSX-VMGNSXQWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human cloned Opioid receptor mu 1 using [3H]DAMGO
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 465.64, ALogP 3.55, HBA 5, HBD 4, PSA 84.83, QED 0.52
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O
InChIKey: GMVPRGQOIOIIMI-DWKJAMRDSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q06219
Assay: Agonist activity at Nurr1 in mouse MN9D cells measured by Gal4-based luciferase reporter gene assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 354.49, ALogP 3.48, HBA 4, HBD 3, PSA 94.83, QED 0.35
Compound (SMILES): CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: FLTBEMVEAFMWDD-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Concentration required to cause 50% inhibition of platelet activating factor (PAF)-induced platelet aggregation of human platelet rich plasma when challenged with 25 nM PAF.
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 352.86, ALogP 4.28, HBA 2, HBD 0, PSA 33.2, QED 0.71
Compound (SMILES): Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl
InChIKey: ACGUYXCXAPNIKK-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Inducers of Hypoxia Response. (Class of assay: confirmatory) [Related pubchem assays: 914 (Primary screen.), 915 (Primary screen.)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 406.91, ALogP 6.61, HBA 2, HBD 2, PSA 40.46, QED 0.55
Compound (SMILES): Oc1c(I)cc(Cl)c2cccnc12
InChIKey: QCDFBFJGMNKBDO-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. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 305.5, ALogP 3.2, HBA 2, HBD 1, PSA 33.12, QED 0.76
Compound (SMILES): COc1ccc2cccc(CCNC(C)=O)c2c1
InChIKey: YJYPHIXNFHFHND-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 243.31, ALogP 2.53, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2ccc(O)cc2)c1
InChIKey: PACZUAOKBGMJAN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of human Gonadotropin-releasing hormone receptor binding
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 412.58, ALogP 6.31, HBA 2, HBD 3, PSA 48.05, QED 0.28
Compound (SMILES): Cn1c(=O)c2nc(-c3ccc(N)cc3)[nH]c2n(C)c1=O
InChIKey: LWDNIXPAGBUFTP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membrane preparations using N6-[3H]cyclohexyladenosine as a radioligand
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 271.28, ALogP 0.21, HBA 6, HBD 2, PSA 98.7, QED 0.62
Compound (SMILES): Cn1c(=O)c2nc(-c3ccc(C(=O)O)cc3)[nH]c2n(C)c1=O
InChIKey: VOGIMZNURUXDIJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Antagonism of cyclic [3H]AMP accumulation in guinea pig cerebral cortical slices (elicited by 15 uM 2-chloroadenosine at adenosine A2 receptor)
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 300.27, ALogP 0.33, HBA 6, HBD 2, PSA 109.98, QED 0.71
Compound (SMILES): COc1ccc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)c(OC)c1
InChIKey: HBUQFUGZVUPQIO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 316.32, ALogP 0.64, HBA 7, HBD 1, PSA 91.14, QED 0.77
Compound (SMILES): Cn1c(=O)c2nc(-c3cccc(C(=O)O)c3)[nH]c2n(C)c1=O
InChIKey: QRGYKGMTLSMLOI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Antagonism of cyclic [3H]AMP accumulation in guinea pig cerebral cortical slices (elicited by 15 uM 2-chloroadenosine at adenosine A2 receptor)
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 300.27, ALogP 0.33, HBA 6, HBD 2, PSA 109.98, QED 0.71
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIKey: MQIPGYPHWSTWGE-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibitory activity against papain
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 529.52, ALogP 4.54, HBA 6, HBD 2, PSA 106.5, QED 0.42
Compound (SMILES): Cn1c(=O)c2nc(-c3ccccc3N)[nH]c2n(C)c1=O
InChIKey: PFYRHBKLMLLPGV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membrane preparations using N6-[3H]cyclohexyladenosine as a radioligand
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 271.28, ALogP 0.21, HBA 6, HBD 2, PSA 98.7, QED 0.62
Compound (SMILES): Cn1c(=O)c2nc(-c3ccccc3C(=O)O)[nH]c2n(C)c1=O
InChIKey: BBISNWCHHLHHHN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Antagonism of cyclic [3H]AMP accumulation in guinea pig cerebral cortical slices (elicited by 15 uM 2-chloroadenosine at adenosine A2 receptor)
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 300.27, ALogP 0.33, HBA 6, HBD 2, PSA 109.98, QED 0.71
Compound (SMILES): Cn1c(=O)c2nc(-c3cccc(N)c3)[nH]c2n(C)c1=O
InChIKey: YHFUPFABICLMEE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Antagonism of cyclic [3H]AMP accumulation in guinea pig cerebral cortical slices (elicited by 15 uM 2-chloroadenosine at adenosine A2 receptor)
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 271.28, ALogP 0.21, HBA 6, HBD 2, PSA 98.7, QED 0.62
Compound (SMILES): O=P1(N(CCCl)CCCl)NCCCO1
InChIKey: CMSMOCZEIVJLDB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.09, ALogP 1.88, HBA 2, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): CC(C)c1ccc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1
InChIKey: ZUJGXFRFKXBIRG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 298.35, ALogP 1.75, HBA 5, HBD 1, PSA 72.68, QED 0.78
Compound (SMILES): C=CCN1CC[C@@H]2Cc3c(cccc3OC)C[C@H]21
InChIKey: ASEDQXVCNPLEIO-UKRRQHHQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against [3H]raclopride-labeled dopamine receptor D2 in rat striatum
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 243.35, ALogP 2.67, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)CC1COc2cccc(OC)c2C1
InChIKey: PXTNZNWAFOHMBS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards Dopamine receptor D1 by displacement of [3H]SCH-23,390
Measurement: IC50 = 13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 456.63, ALogP 4.45, HBA 5, HBD 0, PSA 59.08, QED 0.38
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCNCC1COc2ccccc2C1
InChIKey: ZXXWEZYYAYQNEN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards Dopamine receptor D1 by displacement of [3H]SCH-23,390
Measurement: IC50 = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 384.52, ALogP 3.32, HBA 4, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): CCCN(CCC)CC1COc2cccc(OC)c2C1
InChIKey: BMXRASUARGEUDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Compound was evaluated for the binding affinity towards 5-hydroxytryptamine 2C receptor by displacement of [3H]-Ketanserin
Measurement: IC50 = 33884.42 nM (pChEMBL 4.46999979019165)
Descriptors: MW 277.41, ALogP 3.37, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: RKWGIWYCVPQPMF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 276.75, ALogP 1.74, HBA 3, HBD 2, PSA 75.27, QED 0.88
Compound (SMILES): CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1
InChIKey: BLJRIMJGRPQVNF-JTQLQIEISA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 316.43, ALogP 0.5, HBA 8, HBD 2, PSA 79.74, QED 0.79
Compound (SMILES): Cn1c(=O)c2nc(-c3ccccc3O)[nH]c2n(C)c1=O
InChIKey: AQYLAPWVIRRDFG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 272.26, ALogP 0.33, HBA 6, HBD 2, PSA 92.91, QED 0.67
Compound (SMILES): CC(C)NCC(O)COc1cccc2[nH]ccc12
InChIKey: JZQKKSLKJUAGIC-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 248.33, ALogP 1.91, HBA 3, HBD 3, PSA 57.28, QED 0.73
Compound (SMILES): CCn1c(=O)c2nc(-c3ccccc3)[nH]c2n(CC)c1=O
InChIKey: LVSWNSHUTPWCNF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 284.32, ALogP 1.59, HBA 5, HBD 1, PSA 72.68, QED 0.79
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(Cl)cc3N)[nH]c2n(CCC)c1=O
InChIKey: SENJBFBVCXOUFE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Antagonism of cyclic [3H]AMP accumulation in guinea pig cerebral cortical slices (elicited by 15 uM 2-chloroadenosine at adenosine A2 receptor)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 361.83, ALogP 2.61, HBA 6, HBD 2, PSA 98.7, QED 0.68
Compound (SMILES): O=S(=O)([O-])NC1CCCCC1.[Na+]
InChIKey: UDIPTWFVPPPURJ-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 201.22
Compound (SMILES): COc1cccc2c1CC(CNCCCCN1C(=O)CC3(CCCC3)CC1=O)CO2
InChIKey: SPJPXOJVCGSOOK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards Dopamine receptor D1 by displacement of [3H]SCH-23,390
Measurement: IC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 414.55, ALogP 3.33, HBA 5, HBD 1, PSA 67.87, QED 0.52
Compound (SMILES): COC1=C(N)C(=O)c2nc(-c3nc(C(=O)O)c(C)c(-c4ccc(OC)c(OC)c4O)c3N)ccc2C1=O
InChIKey: PVYJZLYGTZKPJE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 506.47, ALogP 2.32, HBA 11, HBD 4, PSA 197.18, QED 0.38
Compound (SMILES): CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2cccc(OC)c2C1
InChIKey: DLLULNTXJPATBC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor by displacement of [3H]8-OH-DPAT.
Measurement: IC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 442.6, ALogP 4.2, HBA 5, HBD 0, PSA 59.08, QED 0.42
Compound (SMILES): COc1cccc2c1CC1(CCCN1CCCCN1C(=O)CC3(CCCC3)CC1=O)CO2
InChIKey: XVCOCVUIJOUBOY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards Dopamine receptor D1 by displacement of [3H]SCH-23,390
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 440.58, ALogP 3.95, HBA 5, HBD 0, PSA 59.08, QED 0.5
Compound (SMILES): CC(C)NCC(O)COc1ccc(-c2nc(-c3cccs3)c[nH]2)cc1
InChIKey: PYNHMXVUQLOMJY-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Activity at beta-1 adrenergic receptor
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 357.48, ALogP 3.54, HBA 5, HBD 3, PSA 70.17, QED 0.58
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)c(Cl)c1
InChIKey: ZDPIZPXVHVYTOK-UHFFFAOYSA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5R7
Assay: MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 350.03, ALogP 5.94, HBA 1, HBD 2, PSA 41.13, QED 0.69
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: HDZZVAMISRMYHH-KCGFPETGSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Binding affinity to human truncated HSC70 NBD (1 to 381 residues) by SPR analysis
Measurement: Kd = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 266.26, ALogP -1.38, HBA 8, HBD 4, PSA 126.65, QED 0.53
Compound (SMILES): CC(=N)NCCC[C@H](N)C(=O)O
InChIKey: UYZFAUAYFLEHRC-LURJTMIESA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory concentration against human neuronal nitric oxide synthase expressed in Sf-9 cells
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 173.22, ALogP -0.23, HBA 3, HBD 4, PSA 99.2, QED 0.26
Compound (SMILES): Cc1cc(=O)oc2cc(OS(N)(=O)=O)ccc12
InChIKey: UFGBGFMPBMEVMI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic isozyme CA II
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 255.25, ALogP 0.68, HBA 5, HBD 1, PSA 99.6, QED 0.8
Compound (SMILES): O=C(Nc1ccc(O)cc1)NC1CCCCC1
InChIKey: RQLAWYIMRBTCHU-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Activity Assay: The invention also provide methods for assaying for epoxide hydrolase activity as diagnostic assay to identify individuals at increased risk for hypertension and/or those that would benefit from the therapeutic methods of the invention. Any of a number of standard assays for determining epoxide hydrolase activity can be used. For example, suitable assays are described in Gill, et al., Anal Biochem 131, 273-282 (1983); and Borhan, et al., Analytical Biochemistry 231, 188-200 (1995)). Suitable in vitro assays are described in Zeldin et al. J Biol. Chem. 268:6402-6407 (1993). Suitable in vivo assays are described in Zeldin et al. Arch Biochem Biophys 330:87-96 (1996). Assays for epoxide hydrolase using both putative natural substrates and surrogate substrates have been reviewed (see, Hammock, et al. In: Methods in Enzymology, Volume III, Steroids and Isoprenoids, Part B, (Law, J. H. and H. C. Rilling, eds. 1985), Academic Press, Orlando, Fla., pp. 303-311).
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 234.3, ALogP 2.85, HBA 2, HBD 3, PSA 61.36, QED 0.69
Compound (SMILES): CC(C)(C)CC(C)(C)NC(=O)NC1CCCCC1
InChIKey: MKFMYJMFICNOOV-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Activity Assay: The invention also provide methods for assaying for epoxide hydrolase activity as diagnostic assay to identify individuals at increased risk for hypertension and/or those that would benefit from the therapeutic methods of the invention. Any of a number of standard assays for determining epoxide hydrolase activity can be used. For example, suitable assays are described in Gill, et al., Anal Biochem 131, 273-282 (1983); and Borhan, et al., Analytical Biochemistry 231, 188-200 (1995)). Suitable in vitro assays are described in Zeldin et al. J Biol. Chem. 268:6402-6407 (1993). Suitable in vivo assays are described in Zeldin et al. Arch Biochem Biophys 330:87-96 (1996). Assays for epoxide hydrolase using both putative natural substrates and surrogate substrates have been reviewed (see, Hammock, et al. In: Methods in Enzymology, Volume III, Steroids and Isoprenoids, Part B, (Law, J. H. and H. C. Rilling, eds. 1985), Academic Press, Orlando, Fla., pp. 303-311).
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 254.42, ALogP 3.83, HBA 1, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)NC1CCCCC1
InChIKey: HMLXMYNUQCOEDG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 252.74, ALogP 3.79, HBA 1, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): C=CCN1CC[C@H]2Cc3c(O)cccc3C[C@@H]21
InChIKey: GNOHLPXINNYCLR-JSGCOSHPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Kd = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 229.32, ALogP 2.37, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): C=CCN1CC[C@@H]2Cc3c(O)cccc3C[C@H]21
InChIKey: GNOHLPXINNYCLR-TZMCWYRMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus
Measurement: Ki > 470 nM (pChEMBL 6.328000068664551)
Descriptors: MW 229.32, ALogP 2.37, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(-c3nc(-c4cccs4)c[nH]3)cc2)cc1OC
InChIKey: FDVHRNJEBIWFEM-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro beta-2 adrenergic receptor activity was determined by measuring inhibition of the isoproterenol induced relaxation in isolated guinea pig tracheal chains contracted with PGF2-alpha
Measurement: Kd = 47863.01 nM (pChEMBL 4.320000171661377)
Descriptors: MW 479.6, ALogP 4.39, HBA 7, HBD 3, PSA 88.63, QED 0.26
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2nc[nH]c21
InChIKey: APIXJSLKIYYUKG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2A receptor from rat brain membranes using [3H]CGS-21680
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 222.25, ALogP 0.08, HBA 5, HBD 1, PSA 72.68, QED 0.78
Compound (SMILES): CCCN1CC[C@H]2Cc3c(O)cccc3C[C@@H]21
InChIKey: DYVLYWKEJHHXOH-JSGCOSHPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Kd = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 231.34, ALogP 2.59, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): CCCN1CC[C@@H]2Cc3c(O)cccc3C[C@H]21
InChIKey: DYVLYWKEJHHXOH-TZMCWYRMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 231.34, ALogP 2.59, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): NNc1nncc2ccccc12
InChIKey: RPTUSVTUFVMDQK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 160.18, ALogP 0.92, HBA 4, HBD 2, PSA 63.83, QED 0.48
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIKey: TVXOXGBTADZYCZ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required for the inhibition of cholesterol O-acyl transferase (ACAT) from rat liver
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 590.78, ALogP 9.79, HBA 3, HBD 2, PSA 61.02, QED 0.1
Compound (SMILES): CN(C(=O)c1c(O)c2ccccc2n(C)c1=O)c1ccccc1
InChIKey: SGOOQMRIPALTEL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.34, ALogP 2.52, HBA 4, HBD 1, PSA 62.54, QED 0.79
Compound (SMILES): CCCN1CC[C@@H]2Cc3c(O)cccc3C[C@@H]21
InChIKey: DYVLYWKEJHHXOH-OCCSQVGLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for [3H]raclopride-labeled dopamine receptor D2 in rat striatum
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 231.34, ALogP 2.59, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O
InChIKey: APKFDSVGJQXUKY-INPOYWNPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 924.09, ALogP 0.71, HBA 17, HBD 12, PSA 319.61, QED 0.17
Compound (SMILES): NC(CCCCCP(=O)(O)O)C(=O)O
InChIKey: MYDMWESTDPJANS-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 225.18, ALogP 0.14, HBA 3, HBD 4, PSA 120.85, QED 0.36
Compound (SMILES): CC1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIKey: YKPXIWHBRBFRQM-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q2Q167
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high-throughput dose response assay to identify inhibitors of Hepatitis C Virus (HCV) core protein dimerization. (Class of assay: confirmatory) [Related pubchem assays: 2152 (Confirmation screen (HCV dimerization inhibitors).), 1899 (Primary screen (HCV dimerization inhibitors).), 1911 (Summary AID.)]
Measurement: IC50 > 49751 nM (pChEMBL 4.302999973297119)
Descriptors: MW 204.18, ALogP 1.42, HBA 4, HBD 2, PSA 74.6, QED 0.63
Compound (SMILES): O=C1C=CC(=O)c2c(O)ccc(O)c21
InChIKey: RQNVIKXOOKXAJQ-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28563
Assay: Inhibition of histidine-tagged mouse MKP1 catalytic domain expressed in human Hela cells
Measurement: IC50 = 9370 nM (pChEMBL 5.03000020980835)
Descriptors: MW 190.15, ALogP 1.03, HBA 4, HBD 2, PSA 74.6, QED 0.6
Compound (SMILES): NCCc1c[nH]cn1
InChIKey: NTYJJOPFIAHURM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Binding affinity towards histamine H3 receptor using [3H](R)-alpha-methylhistamine as radioligand in guinea pig ileum LMMP homogenates
Measurement: Ki = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 111.15, ALogP -0.09, HBA 2, HBD 2, PSA 54.7, QED 0.56
Compound (SMILES): CNCCc1c[nH]c(CCC(c2ccccc2)c2ccccc2)n1
InChIKey: YMVWDVNGNLXSKR-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Effective concentration for agonist activity in guinea pig ileum whole segment
Measurement: EC50 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 319.45, ALogP 3.94, HBA 2, HBD 2, PSA 40.71, QED 0.66
Compound (SMILES): c1ccc(C(CCc2nc(CCNC3CC3)c[nH]2)c2ccccc2)cc1
InChIKey: LFLLCHUEUFSETE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonism of guinea pig ileum contraction at 100 nM mepyramine
Measurement: Kd = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 345.49, ALogP 4.47, HBA 2, HBD 2, PSA 40.71, QED 0.6
Compound (SMILES): CCNCCc1c[nH]c(CCC(c2ccccc2)c2ccccc2)n1
InChIKey: HANVENUBICTJAH-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Compound was evaluated for its antagonist affinity towards Histamine H2 receptor of guinea pig
Measurement: Kd = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 333.48, ALogP 4.33, HBA 2, HBD 2, PSA 40.71, QED 0.57
Compound (SMILES): CCCN1CC[C@@H]2Cc3c(cccc3OC)C[C@H]21
InChIKey: HDCVYYTWHHFQGS-UKRRQHHQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Mus musculus
UniProt: Q64264
Assay: Compound was evaluated for the binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in cloned CHO cells
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 245.37, ALogP 2.89, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CN(C)CCc1c[nH]c(CCC(c2ccccc2)c2ccccc2)n1
InChIKey: GNBOIGBQIBQOIA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Effective concentration for agonism activity in relaxed rat aortic rings with intact endothelium, submaximally precontracted with 15.8 nM U-46,619
Measurement: EC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 333.48, ALogP 4.28, HBA 2, HBD 1, PSA 31.92, QED 0.67
Compound (SMILES): CC1(C)Oc2ccc(C#N)cc2[C@H](N2CCCC2=O)[C@H]1O
InChIKey: TVZCRIROJQEVOT-LSDHHAIUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 286.33, ALogP 1.75, HBA 4, HBD 1, PSA 73.56, QED 0.85
Compound (SMILES): CCC(C)(C)/N=C(\NC#N)Nc1cccnc1
InChIKey: HKZNADVVGXKQDL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 231.3, ALogP 2.11, HBA 3, HBD 2, PSA 73.1, QED 0.36
Compound (SMILES): NCCc1c[nH]c(CCC(c2ccccc2)c2ccccc2)n1
InChIKey: BPZGZNLONLANFE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Effective concentration for agonism activity in Endothelium-Denuded guinea pig aortic segment
Measurement: EC50 = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 305.43, ALogP 3.68, HBA 2, HBD 2, PSA 54.7, QED 0.7