lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1ccc2cc(OCc3ccccc3)c(O)cc2o1
InChIKey: JOCRMPHWNXBIOH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory effect on monoamine oxidase A, SD on IC50 values < 10%
Measurement: IC50 = 23442.29 nM (pChEMBL 4.630000114440918)
Descriptors: MW 268.27, ALogP 3.08, HBA 4, HBD 1, PSA 59.67, QED 0.74
Compound (SMILES): CC(C)OC(=O)C1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: SHSFKTFXOCOVTL-SANMLTNESA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 709.58 nM (pChEMBL 6.150000095367432)
Descriptors: MW 550.68, ALogP 3.2, HBA 6, HBD 3, PSA 142.65, QED 0.21
Compound (SMILES): c1ccc(-c2ccoc2)c(OCC2=NCCN2)c1
InChIKey: JJNCVWTXKJXARP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Activation of recombinant human adrenergic,alpha-1A receptor expressed in rat-1 fibroblasts determined via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 242.28, ALogP 2.33, HBA 4, HBD 1, PSA 46.76, QED 0.89
Compound (SMILES): c1c[nH]c(-c2ccccc2OCC2=NCCN2)c1
InChIKey: QLXHLSBDLHEIEV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Activation of recombinant human adrenergic,alpha-1A receptor expressed in rat-1 fibroblasts determined via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 241.29, ALogP 2.06, HBA 3, HBD 2, PSA 49.41, QED 0.86
Compound (SMILES): c1ccc(-c2nccs2)c(OCC2=NCCN2)c1
InChIKey: WQQMEKYYFTXIEE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Activation of recombinant human adrenergic,alpha-1A receptor expressed in rat-1 fibroblasts determined via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 259.33, ALogP 2.19, HBA 5, HBD 1, PSA 46.51, QED 0.92
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(NCC(F)(F)c2ccccc2)c1=O
InChIKey: OYGPPOOTDFYCCI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin (IIa) 
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 442.47, ALogP 2.36, HBA 7, HBD 3, PSA 114.93, QED 0.49
Compound (SMILES): CN(C)CCCc1cccnc1
InChIKey: ZJINUQHUNJMQFN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]iodo-MLA from alpha-7 nAChR in rat cerebral cortex
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 164.25, ALogP 1.58, HBA 2, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC(=O)/C(=C/c3ccc(Cl)cc3)C1C2
InChIKey: YORGMIJPUNVMJR-YBFXNURJSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Ability to inhibit [3H](+)-pentazocine binding to guinea pig brain Sigma receptor type 1
Measurement: Ki = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 367.88, ALogP 4.43, HBA 3, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): CN(C)CC(O)COc1ccccc1C(=O)CCc1ccccc1
InChIKey: YDQIHWIBGKLARU-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 2479 nM (pChEMBL 5.610000133514404)
Descriptors: MW 327.42, ALogP 2.8, HBA 4, HBD 1, PSA 49.77, QED 0.72
Compound (SMILES): CCCCN1CCC(COC(=O)c2c3n(c4ccccc24)CCCO3)CC1
InChIKey: HATXPTCDDBRERG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Ability to block 5-HT4 receptor mediated effect of 5-HT was assessed in the guinea-pig distal colon longitudinal muscle myenteric plexus preparation (LMMP)
Measurement: IC50 = 0.02512 nM (pChEMBL 10.600000381469727)
Descriptors: MW 370.49, ALogP 4.09, HBA 5, HBD 0, PSA 43.7, QED 0.72
Compound (SMILES): COc1ccc(/C=C2/C(=O)CC3(c4cccc(O)c4)CCN(C)C2C3)cc1
InChIKey: ABVYYLMONIBFMA-UDWIEESQSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Ability to inhibit [3H](+)-pentazocine binding to guinea pig brain Sigma receptor type 1
Measurement: Ki = 1.91 nM (pChEMBL 8.720000267028809)
Descriptors: MW 363.46, ALogP 3.79, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC(C)CC2)c(C)c1
InChIKey: IAGDKMMVEZAZLT-QFIPXVFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 59.02 nM (pChEMBL 7.230000019073486)
Descriptors: MW 470.64, ALogP 3.04, HBA 4, HBD 3, PSA 116.35, QED 0.43
Compound (SMILES): O=c1ccc2ccc(CNc3ccccc3)cc2o1
InChIKey: RNBGTWVGLRVGEY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory effect on monoamine oxidase A, SD on IC50 values < 10%
Measurement: IC50 = 41686.94 nM (pChEMBL 4.380000114440918)
Descriptors: MW 251.28, ALogP 3.41, HBA 3, HBD 1, PSA 42.24, QED 0.73
Compound (SMILES): CCOC(=O)CCNC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)CC)C(C)CC
InChIKey: WHXVDJWSDYFSQV-JDIRNYGHSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Inhibition of conversion of big endothelial-1 (Big ET-1) to ET-1 by endothelin converting enzyme(ECE) in rat lung membrane.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 600.8, ALogP 2.81, HBA 8, HBD 5, PSA 172.16, QED 0.15
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCOCC2)c1
InChIKey: SKPPMQNXDZMEAM-QFIPXVFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 41.98 nM (pChEMBL 7.380000114440918)
Descriptors: MW 466.56, ALogP 1.87, HBA 5, HBD 3, PSA 125.58, QED 0.36
Compound (SMILES): c1csc(-c2ccccc2OCC2=NCCN2)c1
InChIKey: NDNJRVYHFSNFBJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Activation of recombinant human adrenergic,alpha-1A receptor expressed in rat-1 fibroblasts determined via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 258.35, ALogP 2.8, HBA 4, HBD 1, PSA 33.62, QED 0.91
Compound (SMILES): COc1ccccc1N1CCN(CC(O)c2oc3ccccc3c2CCc2ccccc2)CC1
InChIKey: HJWAAFLBIVYLHY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 456.59, ALogP 5.08, HBA 5, HBD 1, PSA 49.08, QED 0.4
Compound (SMILES): Nc1ncc([C@H]2CC3CCC2N3)cc1I
InChIKey: FUKKHCVWQVFMPA-CCNFQMFXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [125I]- iodo-MLA binding at the Nicotinic acetylcholine receptor alpha-7 (nAChR) in male rat cerebral cortex
Measurement: Ki = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 315.16, ALogP 1.88, HBA 3, HBD 2, PSA 50.94, QED 0.78
Compound (SMILES): COc1cc2ccc(=O)oc2cc1OCc1ccccc1
InChIKey: MGBHKZIZISYSPP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%
Measurement: IC50 = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 282.3, ALogP 3.38, HBA 4, HBD 0, PSA 48.67, QED 0.69
Compound (SMILES): O=c1ccc2ccc(COc3ccccc3)cc2o1
InChIKey: XHVFPHBAWNGYKX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory effect on monoamine oxidase A, SD on IC50 values < 10%
Measurement: IC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 252.27, ALogP 3.37, HBA 3, HBD 0, PSA 39.44, QED 0.67
Compound (SMILES): CNC(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1ccc(C)cc1
InChIKey: ZOFURDRBEHSXQP-INIZCTEOSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 17988.71 nM (pChEMBL 4.75)
Descriptors: MW 374.47, ALogP 0.91, HBA 4, HBD 4, PSA 125.14, QED 0.42
Compound (SMILES): Cc1c(C)c2ccc(OCc3cccc(C(F)(F)F)c3)cc2oc1=O
InChIKey: LDMBQQOMIBXVPL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory effect on monoamine oxidase A, SD on IC50 values < 10%
Measurement: IC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 348.32, ALogP 5.01, HBA 3, HBD 0, PSA 39.44, QED 0.62
Compound (SMILES): CNC(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIKey: HEMMOZDTACJPMR-QHCPKHFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 486.68, ALogP 3.98, HBA 4, HBD 4, PSA 125.14, QED 0.3
Compound (SMILES): Cn1nccc1-c1ccccc1OCC1=NCCN1
InChIKey: OORBCPFAQRRXTM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Activation of recombinant human adrenergic,alpha-1A receptor expressed in rat-1 fibroblasts determined via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 256.31, ALogP 1.47, HBA 5, HBD 1, PSA 51.44, QED 0.9
Compound (SMILES): Cc1ccnc(CNC(=O)Cn2c(C)cnc(NCC(F)(F)c3ccccc3)c2=O)c1
InChIKey: LBLGAOMZMYPAKE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin (IIa) 
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 427.46, ALogP 2.78, HBA 6, HBD 2, PSA 88.91, QED 0.58
Compound (SMILES): Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccncc1
InChIKey: LIVYMCKUUONWDZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin (IIa) 
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 377.45, ALogP 1.92, HBA 6, HBD 2, PSA 88.91, QED 0.63
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC(=O)/C(=C/C3CC3)C1C2
InChIKey: HSBXJWCCDJBVER-CXUHLZMHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Ability to inhibit [3H](+)-pentazocine binding to guinea pig brain Sigma receptor type 1
Measurement: Ki = 62.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 297.4, ALogP 3.03, HBA 3, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): CCC(C)C(NC(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NC(CC(C)C)C(O)CC(=O)O
InChIKey: YFYJTMYWPJCXPG-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Inhibition of conversion of big endothelial-1 (Big ET-1) to ET-1 by endothelin converting enzyme(ECE) in rat lung membrane.
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 501.67, ALogP 2.82, HBA 6, HBD 5, PSA 154.06, QED 0.28
Compound (SMILES): Cc1cnc(NCC(F)(F)c2ccccn2)c(=O)n1CC(=O)NCc1ccccn1
InChIKey: JWWNVSKOMHOUCH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin (IIa) 
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 414.42, ALogP 1.86, HBA 7, HBD 2, PSA 101.8, QED 0.58
Compound (SMILES): CC(C)=CCn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: FKTKRJGYATWTBW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells; range 329-375
Measurement: Ki = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 462.9, ALogP 5, HBA 8, HBD 2, PSA 115.17, QED 0.36
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CC[C@@H]3CCCC[C@H]32)c1
InChIKey: VWTGJWIWWWDTKN-OUIFVKKZSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 319.89 nM (pChEMBL 6.5)
Descriptors: MW 504.66, ALogP 3.8, HBA 4, HBD 3, PSA 116.35, QED 0.34
Compound (SMILES): Cc1c(C)c2ccc(OCc3ccc(F)c(O)c3)cc2oc1=O
InChIKey: PBXUIQLNVWHWPD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory effect on monoamine oxidase A, SD on IC50 values < 10%
Measurement: IC50 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 314.31, ALogP 3.83, HBA 4, HBD 1, PSA 59.67, QED 0.75
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: DYVVYNBTJZDSBC-IBGZPJMESA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 279.9 nM (pChEMBL 6.550000190734863)
Descriptors: MW 411.48, ALogP 2.19, HBA 5, HBD 3, PSA 122.34, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCOCC2)cc1
InChIKey: SNFZMGVRIRZHBI-IBGZPJMESA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 430.53, ALogP 1.03, HBA 5, HBD 3, PSA 125.58, QED 0.45
Compound (SMILES): CCOC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(C)CC
InChIKey: CLNVJQAYQULTSY-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Inhibition of conversion of big endothelial-1 (Big ET-1) to ET-1 by endothelin converting enzyme(ECE) in rat lung membrane.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 529.72, ALogP 3.3, HBA 7, HBD 4, PSA 143.06, QED 0.27
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC(C)CC2)cc1
InChIKey: COQSTSHBKJCQJR-NRFANRHFSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 442.59, ALogP 2.43, HBA 4, HBD 3, PSA 116.35, QED 0.45
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCCC2)cc1
InChIKey: UMVFELAMFJYVHP-IBGZPJMESA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 349.95 nM (pChEMBL 6.460000038146973)
Descriptors: MW 414.53, ALogP 1.79, HBA 4, HBD 3, PSA 116.35, QED 0.47
Compound (SMILES): CCCN(CC)C1Cc2cc(OC)c(OC)cc2C1
InChIKey: HQRJDVRCEULSCC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity at D2 dopamine receptor on CHO cell membranes by [3H]PNU-86170 displacement.
Measurement: Ki = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 263.38, ALogP 2.9, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(CC=C(C)C)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: AISZDPKOHKVRLJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells; range 254-356
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 458.48, ALogP 4.35, HBA 9, HBD 2, PSA 124.4, QED 0.36
Compound (SMILES): Cc1ccc(-c2ccccc2OCC2=NCCN2)s1
InChIKey: OFXJYEGXFRBSGZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Activation of recombinant human adrenergic,alpha-1A receptor expressed in rat-1 fibroblasts determined via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 272.37, ALogP 3.1, HBA 4, HBD 1, PSA 33.62, QED 0.93
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC(=O)/C(=C/c3cccc(I)c3)C1C2
InChIKey: JTZKNEJWQJLWTH-YBFXNURJSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Ability to inhibit [3H](+)-pentazocine binding to guinea pig brain Sigma receptor type 1
Measurement: Ki = 1.62 nM (pChEMBL 8.789999961853027)
Descriptors: MW 459.33, ALogP 4.39, HBA 3, HBD 1, PSA 40.54, QED 0.54
Compound (SMILES): Cc1c(C)c2cc(O)c(OCc3ccccc3)cc2oc1=O
InChIKey: ANQNIWQPMNBAFV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory effect on monoamine oxidase A, SD on IC50 values < 10%
Measurement: IC50 = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 296.32, ALogP 3.69, HBA 4, HBD 1, PSA 59.67, QED 0.75
Compound (SMILES): Cc1c(C)c2ccc(/C=C/c3ccccc3)cc2oc1=O
InChIKey: CVFQYCCSOXEOLC-CMDGGOBGSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory effect on monoamine oxidase A, SD on IC50 values < 10%
Measurement: IC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 276.33, ALogP 4.58, HBA 2, HBD 0, PSA 30.21, QED 0.51
Compound (SMILES): COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1
InChIKey: YKJYKKNCCRKFSL-RDBSUJKOSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 265.31, ALogP 0.5, HBA 5, HBD 2, PSA 67.79, QED 0.78
Compound (SMILES): CCCN(CCC)CCc1c[nH]c2ccc(OS(=O)(=O)C(F)(F)F)cc12
InChIKey: WWJQYDAINIQCOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound was tested for binding affinity against cloned human 5-hydroxytryptamine 1A receptor expressed in CHO-K1 cells.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 392.44, ALogP 4.06, HBA 4, HBD 1, PSA 62.4, QED 0.52
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCCNC(=O)OCc2ccccc2)C(=O)O)cc1
InChIKey: KWISOMZJDLWXAZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Evaluated for the inhibition of chicken liver Dihydrofolate reductase by using standard enzyme assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 587.64, ALogP 2.5, HBA 11, HBD 5, PSA 211.57, QED 0.14
Compound (SMILES): COc1ccc(-c2ccc(SC)c(=O)cc2)c(OC)c1OC
InChIKey: JUQCQMDYTOHMCS-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Compound was evaluated for its ability to inhibit the binding of [3H]-colchicine to tubulin in competitive binding assay
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 318.39, ALogP 3.46, HBA 5, HBD 0, PSA 44.76, QED 0.79
Compound (SMILES): CCCN(CCc1ccc(OC)c(OC)c1)C1Cc2cc(OC)c(OC)cc2C1
InChIKey: PMEYCKNESWKUMY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity at D2 dopamine receptor on CHO cell membranes by [3H]PNU-86170 displacement.
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 399.53, ALogP 4.14, HBA 5, HBD 0, PSA 40.16, QED 0.6
Compound (SMILES): CCCN(CCc1ccc(OC)cc1)C1Cc2cc(OC)c(OC)cc2C1
InChIKey: LVJNVXHDJDZJGN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity at D2 dopamine receptor on CHO cell membranes by [3H]PNU-86170 displacement.
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 369.51, ALogP 4.13, HBA 4, HBD 0, PSA 30.93, QED 0.66
Compound (SMILES): CC(C)OC(=O)[C@H]1CCCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)C1
InChIKey: QANKSDVNEIMBIU-AHWVRZQESA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 510.5 nM (pChEMBL 6.289999961853027)
Descriptors: MW 550.68, ALogP 3.2, HBA 6, HBD 3, PSA 142.65, QED 0.21
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(=O)c(O)cc1[C@@H](NC(C)=O)CC2
InChIKey: PRGILOMAMBLWNG-HNNXBMFYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 385.42, ALogP 2.57, HBA 6, HBD 2, PSA 94.09, QED 0.84
Compound (SMILES): CCCN(CCC)CCc1c[nH]c2ccc(O)cc12
InChIKey: CWMOGUBWVJQDSL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 260.38, ALogP 3.54, HBA 2, HBD 2, PSA 39.26, QED 0.8
Compound (SMILES): CCN(CC)CCc1c[nH]c2ccc(OCc3ccccc3)cc12
InChIKey: YQRJJFOVHJALDC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]-5-HT from human 5-hydroxytryptamine 1D receptor alpha expressed in HEK 293 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 322.45, ALogP 4.63, HBA 2, HBD 1, PSA 28.26, QED 0.65
Compound (SMILES): CN(C)CCc1cccnc1
InChIKey: DZOSVKUXMNMXTK-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Binding affinity to Lymnaea stagnalis His6-AChBP expressed in Bac-to-Bac baculovirus expression system by surface plasmon resonance biosensor assay
Measurement: Kd = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 150.22, ALogP 1.19, HBA 2, HBD 0, PSA 16.13, QED 0.64
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C(=O)N1
InChIKey: RCMQHQAAIDPTGY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 592.65, ALogP 3.12, HBA 8, HBD 3, PSA 177.21, QED 0.16
Compound (SMILES): c1coc(-c2ccccc2OCC2=NCCN2)c1
InChIKey: MXSYQDRTCADVLB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Activation of recombinant human adrenergic,alpha-1A receptor expressed in rat-1 fibroblasts determined via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 242.28, ALogP 2.33, HBA 4, HBD 1, PSA 46.76, QED 0.89
Compound (SMILES): c1ccc(-c2ccncn2)c(OCC2=NCCN2)c1
InChIKey: XETSZHAOODKPNL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Activation of recombinant human adrenergic,alpha-1A receptor expressed in rat-1 fibroblasts determined via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 254.29, ALogP 1.52, HBA 5, HBD 1, PSA 59.4, QED 0.9
Compound (SMILES): c1ccc(-c2cnccn2)c(OCC2=NCCN2)c1
InChIKey: IJLWJFGTCGYKBI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Activation of recombinant human adrenergic,alpha-1A receptor expressed in rat-1 fibroblasts determined via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 254.29, ALogP 1.52, HBA 5, HBD 1, PSA 59.4, QED 0.9
Compound (SMILES): c1cnc(-c2ccccc2OCC2=NCCN2)nc1
InChIKey: QFTZHTMOMYVJRT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Activation of recombinant human adrenergic,alpha-1A receptor expressed in rat-1 fibroblasts determined via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 254.29, ALogP 1.52, HBA 5, HBD 1, PSA 59.4, QED 0.9
Compound (SMILES): CCCN(CCc1ccc(Br)cc1)C1Cc2cc(OC)c(OC)cc2C1
InChIKey: VDMXQMKKYAQTLW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity at D2 dopamine receptor on CHO cell membranes by [3H]PNU-86170 displacement.
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 418.38, ALogP 4.89, HBA 3, HBD 0, PSA 21.7, QED 0.61
Compound (SMILES): CCCN(CCc1cccc(F)c1)C1Cc2cc(OC)c(OC)cc2C1
InChIKey: NXLPPGJOKAJXLI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity at D2 dopamine receptor on CHO cell membranes by [3H]PNU-86170 displacement.
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 357.47, ALogP 4.26, HBA 3, HBD 0, PSA 21.7, QED 0.7
Compound (SMILES): NCCc1c[nH]c2ccc(OS(=O)(=O)C(F)(F)F)cc12
InChIKey: GUJBOPKUKWHUKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound was tested for binding affinity against cloned human 5-hydroxytryptamine 1A receptor expressed in CHO-K1 cells.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 308.28, ALogP 1.9, HBA 4, HBD 2, PSA 85.18, QED 0.67
Compound (SMILES): Cc1ccnc(CNC(=O)Cn2c(Cl)cnc(NCC(F)(F)c3ccccn3)c2=O)c1F
InChIKey: ZRFQFOOQGLYZEY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin (IIa) 
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 466.85, ALogP 2.65, HBA 7, HBD 2, PSA 101.8, QED 0.53
Compound (SMILES): CC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: NXVHWZWNOYBQDB-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 478.62, ALogP 3.27, HBA 4, HBD 3, PSA 116.35, QED 0.36
Compound (SMILES): O=c1oc2cc(OCc3ccccc3)ccc2c2c1CCC2
InChIKey: XQVDQBUDJDSCEP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory effect on monoamine oxidase A, SD on IC50 values < 10%
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 292.33, ALogP 3.86, HBA 3, HBD 0, PSA 39.44, QED 0.69
Compound (SMILES): COC(=O)[C@H]1C[C@H](C)CCN1C(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: JJLGAHCDPYFKAX-AYCKEJKLSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 95.94 nM (pChEMBL 7.019999980926514)
Descriptors: MW 536.65, ALogP 2.81, HBA 6, HBD 3, PSA 142.65, QED 0.23
Compound (SMILES): CC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: VXCUALOQISCVQB-QHCPKHFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 478.62, ALogP 3.27, HBA 4, HBD 3, PSA 116.35, QED 0.36
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: MCZQOXNSCXTMMV-GPZFAZAFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against opioid receptor mu in rats by displacing [3H]-DAGO
Measurement: Ki = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 786.86, ALogP -1.52, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: ZWXYERPBCJXUDS-GPZFAZAFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against opioid receptor mu in rats by displacing [3H]-DAGO
Measurement: Ki = 4787 nM (pChEMBL 5.320000171661377)
Descriptors: MW 847.77, ALogP -0.9, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: WDOCBIHNYYQINH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 290.34, ALogP 2.06, HBA 4, HBD 2, PSA 89.26, QED 0.85
Compound (SMILES): N[C@H](C(=O)O)[C@H]1[C@@H](O)[C@@H]1C(=O)O
InChIKey: LGSORWLWDBCUMM-NTAGLIMJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Metabotropic glutamate receptor 5 agonist activity as basal [3H]- IP formation in rat
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 175.14, ALogP -1.91, HBA 4, HBD 4, PSA 120.85, QED 0.4
Compound (SMILES): N[C@@H](C(=O)O)[C@@H]1[C@H](O)[C@H]1C(=O)O
InChIKey: LGSORWLWDBCUMM-XHGCLVTGSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Metabotropic glutamate receptor 3 agonist activity against forskolin stimulated c-AMP formation in rat non neuronal cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 175.14, ALogP -1.91, HBA 4, HBD 4, PSA 120.85, QED 0.4
Compound (SMILES): CC(=O)N1CCCC(COc2ccc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)cc2)C1
InChIKey: NSVGIITTZNEHBU-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity was evaluated by measuring the displacement of [3H]OT (oxytocin) from specific binding sites in uterine tissue obtained from human
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 491.59, ALogP 4.09, HBA 5, HBD 0, PSA 79.39, QED 0.63
Compound (SMILES): CC(=O)NCCCOc1ccc(C(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)cc1
InChIKey: VTDRFBDVHAQBEB-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity was evaluated by measuring the displacement of [3H]-OT (oxytocin) from specific binding sites in uterine tissue obtained from human. 
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 451.52, ALogP 3.35, HBA 5, HBD 1, PSA 88.18, QED 0.65
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2Cc1ccccc1
InChIKey: RPMPAQXGZYLEST-NQERJWCQSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity at Sigma receptor type 1, displacement of [3H](+)-pentazocine from guinea pig brain membranes
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 307.44, ALogP 4.12, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): Cc1c(C)n([C@H](C)c2ccccc2)c2nc(-c3ccco3)nc(N)c12
InChIKey: ATJYGASFPFEOJQ-CQSZACIVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity at adenosine A2A receptor in rat striatal membrane preparations using [3H]CGS-21680 at a 30 uM
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 332.41, ALogP 4.5, HBA 5, HBD 1, PSA 69.87, QED 0.6
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: RWIUBJDOESNTFZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 267.74, ALogP 2.76, HBA 3, HBD 1, PSA 60.16, QED 0.85
Compound (SMILES): Cc1c(C)n([C@H](C)c2ccccc2)c2nc(-c3ccncc3)nc(N)c12
InChIKey: DHXPNPRVYGCMJC-OAHLLOKOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor expressed in CHO cells using [3H]CCPA
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 343.43, ALogP 4.3, HBA 5, HBD 1, PSA 69.62, QED 0.6
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: HPRKZFAPJYYHTQ-GPZFAZAFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against opioid receptor mu in rats by displacing [3H]-DAGO
Measurement: Ki = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 783.88, ALogP -2.08, HBA 11, HBD 11, PSA 327.26, QED 0.06
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: LNDPSDXTCVDAAF-JMZWVCJUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against opioid receptor mu in rats by displacing [3H]-DAGO
Measurement: Ki = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 797.91, ALogP -1.69, HBA 11, HBD 11, PSA 327.26, QED 0.06
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)N[C@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@@H]12.O=C(N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@H]12)c1c[nH]c2ccccc12
InChIKey: JWCGTYRYYCEMTP-QZGFGRRBSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Binding affinity by competitive inhibition of the radioligand [3H]pCCK-8 at Cholecystokinin type B receptor from rat cerebral cortex membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 846.99
Compound (SMILES): N=C(N)c1ccc(/C=C/c2ccc(C(=N)N)cc2)cc1
InChIKey: MMURVNDSFNJHAM-OWOJBTEDSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of HA-tagged recombinant PRMT5 (unknown origin) expressed in HEK293T cells using [3H]SAM and histone H4 (1 to 20) as substrate after 8 mins by P81 filter binding assay
Measurement: IC50 = 44100 nM (pChEMBL 4.360000133514404)
Descriptors: MW 264.33, ALogP 2.43, HBA 2, HBD 4, PSA 99.74, QED 0.39
Compound (SMILES): O=C1CSc2ccc(OCC(O)CN3CCN(C(=O)c4ccco4)CC3)cc2N1
InChIKey: OZSDSLANSUSJIQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Beta-2 adrenergic receptor binding affinity by measuring the displacement of [3H]DHA binding in rat lung; Not Active means Ki >1000 nM
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 417.49, ALogP 1.52, HBA 7, HBD 2, PSA 95.25, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](CN[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@H]12)Cc1c[nH]c2ccccc12
InChIKey: ZVTHNCAVPMMWFG-HUROMRQRSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Binding affinity by competitive inhibition of the radioligand [3H]pCCK-8 at Cholecystokinin type B receptor from rat cerebral cortex membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 545.68, ALogP 4.58, HBA 5, HBD 3, PSA 106.77, QED 0.38
Compound (SMILES): O=C(NCc1cccnc1)c1cc(C(=O)Nc2ccc(N3CCCCC3)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: VECBIGCIDRVLHC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human dihydroorotate dehydrogenase (DHODase)
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 515.02, ALogP 5.09, HBA 6, HBD 2, PSA 92.15, QED 0.36
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@H](Cc1ccc(NC(=O)[C@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: ZLHDBMSLLLDWAB-PLLCQXJGSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Competitive antagonism of GnRH-induced response in the reporter gene assay
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 1729.36
Compound (SMILES): Cn1c(=O)[nH]c2[nH]cnc2c1=O
InChIKey: MVOYJPOZRLFTCP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Affinity against adenosine A1 receptor in the brain membranes by the displacement of [3H]CPX.
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 166.14, ALogP -1.05, HBA 4, HBD 2, PSA 83.54, QED 0.52
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3C[C@H](C)O[C@@H](C)C3)c3ccccc23)cc1
InChIKey: VZZXGCGHBAJFIX-ZEQRLZLVSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Tested for inhibition of Tumor necrosis factor, alpha in THP cells
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 555.72, ALogP 6.76, HBA 6, HBD 2, PSA 80.65, QED 0.26
Compound (SMILES): CC(C)(CO)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(-c2ccccc2)n1
InChIKey: YXXYKDWUAWKVIE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Dissociation constant at Tref against human Mitogen-activated protein kinase p38 alpha
Measurement: Kd = 56.4 nM (pChEMBL 7.25)
Descriptors: MW 529.64, ALogP 4.65, HBA 7, HBD 3, PSA 100.88, QED 0.29
Compound (SMILES): CCC1=CC2Cc3nc4cc(F)ccc4c(N)c3C(C1)C2
InChIKey: XDJOJDHEYDJBLQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase isolated from Human erythrocytes.
Measurement: IC50 = 2.11 nM (pChEMBL 8.680000305175781)
Descriptors: MW 282.36, ALogP 4.34, HBA 2, HBD 1, PSA 38.91, QED 0.79
Compound (SMILES): N[C@H](C(=O)O)c1ccc(C(=O)O)c(C(=O)O)c1
InChIKey: IJVMOGKBEVRBPP-ZETCQYMHSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Metabotropic glutamate receptor 5 agonist activity as basal [3H]- IP formation in rat
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.18, ALogP 0.17, HBA 4, HBD 4, PSA 137.92, QED 0.59
Compound (SMILES): O=C(Nc1ccc2c(c1)C[C@@H](NS(=O)(=O)c1ccccc1)C2)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: SPCXYBUWDJJYRU-DEOSSOPVSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: In vitro inhibitory activity against MTP using MTP transfer assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 536.58, ALogP 6.07, HBA 3, HBD 2, PSA 75.27, QED 0.31
Compound (SMILES): COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cn1
InChIKey: OBWCIXSXYKHZQK-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Tested for inhibition of Tumor necrosis factor, alpha in THP cells
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 544.66, ALogP 5.08, HBA 8, HBD 2, PSA 102.77, QED 0.32
Compound (SMILES): O=C(NCc1ccccc1)c1cc(C(=O)Nc2ccccc2)n(-c2ccc(Cl)cc2)n1
InChIKey: ORDUSEXJZHAYAW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human dihydroorotate dehydrogenase (DHODase)
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 430.89, ALogP 4.71, HBA 4, HBD 2, PSA 76.02, QED 0.46
Compound (SMILES): O=C(NCc1cccnc1)c1cc(C(=O)Nc2ccccc2)n(-c2ccc(Cl)cc2)n1
InChIKey: JJUCPSNNBMSMKG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human dihydroorotate dehydrogenase (DHODase)
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 431.88, ALogP 4.1, HBA 5, HBD 2, PSA 88.91, QED 0.48
Compound (SMILES): CC(C)CNC(=O)c1cc(C(=O)NCc2ccccc2)nn1-c1ccc(Cl)cc1
InChIKey: MNUWKNUZXPBPQU-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human dihydroorotate dehydrogenase (DHODase)
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 410.91, ALogP 3.84, HBA 4, HBD 2, PSA 76.02, QED 0.62
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)CCC(NS(C)(=O)=O)CC3)c1-c1ccc(Cl)cc1
InChIKey: CHLMMQSHPOCAPQ-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: In vitro inhibitory activity against MTP using MTP transfer assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 483.03, ALogP 5.36, HBA 3, HBD 2, PSA 75.27, QED 0.48
Compound (SMILES): COC(=O)NC1CCc2ccc(NC(=O)c3cc(C)cc(C)c3-c3ccc(C(F)(F)F)cc3)cc2CC1
InChIKey: QUGGVEQQEMGTDN-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: In vitro inhibitory activity against MTP using MTP transfer assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 510.56, ALogP 6.84, HBA 3, HBD 2, PSA 67.43, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)CSc3c(OCC(O)CNC(C)(C)C)cccc32)CC1
InChIKey: UORFXDKDNXZABJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Beta-2 adrenergic receptor binding affinity by measuring the displacement of [3H]DHA binding in rat lung
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 542.75, ALogP 3.47, HBA 8, HBD 2, PSA 77.51, QED 0.45
Compound (SMILES): Cc1c(C)n([C@H](C)c2ccccc2)c2nc(-c3cc[n+]([O-])cc3)nc(N)c12
InChIKey: CMOMGRVEJGETFO-OAHLLOKOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity at adenosine A2A receptor in rat striatal membrane preparations using [3H]CGS-21680 at a 30 uM
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 359.43, ALogP 3.54, HBA 5, HBD 1, PSA 83.67, QED 0.45
Compound (SMILES): Cc1c(C)n([C@H](C)c2ccccc2)c2nc(-c3cnccn3)nc(N)c12
InChIKey: NYBQVXSVPZQOJI-CQSZACIVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity at adenosine A2A receptor in rat striatal membrane preparations using [3H]CGS-21680 at a 30 uM
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 344.42, ALogP 3.7, HBA 6, HBD 1, PSA 82.51, QED 0.61
Compound (SMILES): CN(C)c1ccc(C(=O)NCc2ccc(C(=O)NO)cc2)cc1
InChIKey: VFSBBKFOXUQMOG-UHFFFAOYSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibition of maize Histone deacetylase 2 (HD-2) activity
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 313.36, ALogP 1.8, HBA 4, HBD 3, PSA 81.67, QED 0.58
Compound (SMILES): CC1=CC2Cc3nc4cc(F)cc(F)c4c(N)c3C(C1)C2
InChIKey: NKJPXDDMWQSODY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase isolated from Human erythrocytes.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 286.32, ALogP 4.09, HBA 2, HBD 1, PSA 38.91, QED 0.74
Compound (SMILES): COc1ccc(-n2nc(C(=O)NC(c3ccccc3)c3ccccc3)cc2C(=O)NCc2ccccc2)cc1
InChIKey: OLCHJSJDVYWASV-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human dihydroorotate dehydrogenase (DHODase)
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 516.6, ALogP 5.33, HBA 5, HBD 2, PSA 85.25, QED 0.28
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@H](Cc1ccc(CNC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)CO
InChIKey: PJRQWJXKIICEDW-DZDCYEBKSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Competitive antagonism of GnRH-induced response in the reporter gene assay
Measurement: Kd = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 1633.32
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(C)C)cc2C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1
InChIKey: URPLNKAYRLRCGE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human dihydroorotate dehydrogenase (DHODase)
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 489.58, ALogP 3.76, HBA 6, HBD 2, PSA 105.56, QED 0.5
Compound (SMILES): CC(C)(C)NCC(O)COc1cccc2c1SCC(=O)N2
InChIKey: SWWQDUZAPYPHEI-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Beta-2 adrenergic receptor binding affinity by measuring the displacement of [3H]DHA binding in rat lung
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 310.42, ALogP 1.86, HBA 5, HBD 3, PSA 70.59, QED 0.77
Compound (SMILES): N[C@H](C(=O)O)[C@H]1[C@@H](CC(=O)O)[C@@H]1C(=O)O
InChIKey: PQFJICGWSAKMIG-JSTMLOLSSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Metabotropic glutamate receptor 5 agonist activity as basal [3H]- IP formation in rat
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 217.18, ALogP -1.18, HBA 4, HBD 4, PSA 137.92, QED 0.45
Compound (SMILES): Cc1c(C)n([C@H](C)c2ccccc2)c2nc(-c3cccs3)nc(N)c12
InChIKey: DWTKUAPTQWTUCO-CQSZACIVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity at adenosine A2A receptor in rat striatal membrane preparations using [3H]CGS-21680 at a 30 uM
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 348.48, ALogP 4.97, HBA 5, HBD 1, PSA 56.73, QED 0.57
Compound (SMILES): Fc1ccc(N2CCN(Cc3cn(-c4ccccc4)c(-c4ccccc4)n3)CC2)cc1
InChIKey: YUQFGZOLGFQMFU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity for serotonin 5-hydroxytryptamine 1A receptor fof rat cerebral cortex using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 806.4 nM (pChEMBL 6.090000152587891)
Descriptors: MW 412.51, ALogP 5, HBA 4, HBD 0, PSA 24.3, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn(-c3ccccc3)c(-c3ccccc3)n2)CC1
InChIKey: UMUCSJYFZZHPKI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity for serotonin 5-hydroxytryptamine 1A receptor fof rat cerebral cortex using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 73.9 nM (pChEMBL 7.130000114440918)
Descriptors: MW 424.55, ALogP 4.87, HBA 5, HBD 0, PSA 33.53, QED 0.44
Compound (SMILES): CCC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3C(C1)C2
InChIKey: QTPHSDHUHXUYFE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against human erythrocyte acetylcholinesterase
Measurement: IC50 = 0.3236 nM (pChEMBL 9.489999771118164)
Descriptors: MW 298.82, ALogP 4.86, HBA 2, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): CCC1=CC2Cc3nc4ccc(Cl)cc4c(N)c3C(C1)C2
InChIKey: RROMZQOFYWOWAP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase isolated from Human erythrocytes.
Measurement: IC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 298.82, ALogP 4.86, HBA 2, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC3CCCO3)cc2C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1
InChIKey: DFJPPDOTRUJQBY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human dihydroorotate dehydrogenase (DHODase)
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 517.59, ALogP 3.28, HBA 7, HBD 2, PSA 114.79, QED 0.47
Compound (SMILES): CCC1=CC2Cc3nc4cccc(Cl)c4c(N)c3C(C1)C2
InChIKey: CCZAEYNRTVFBFH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase isolated from Human erythrocytes.
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 298.82, ALogP 4.86, HBA 2, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): CC(=O)NCCCOc1ccc(C(=O)N2CCC(N3C(=O)NCc4ccccc43)CC2)cc1
InChIKey: ARYCLQZCSNCCEN-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity was evaluated by measuring the displacement of [3H]-OT (oxytocin) from specific binding sites in uterine tissue obtained from human. 
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 450.54, ALogP 2.93, HBA 4, HBD 2, PSA 90.98, QED 0.63