lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(Cl)cnc2O1
InChIKey: WFPFAWQUEPGPQT-GCXOYZPQSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against Aldose reductase isolated from human placenta
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 267.67, ALogP 0.94, HBA 4, HBD 2, PSA 80.32, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)CN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: AFWYPMDMDYCKMD-KBPBESRZSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63424
Assay: TP_TRANSPORTER: inhibition of Gly-Sar uptake in PEPT2-expressing LLC-PK1 cells
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 351.4, ALogP -0.01, HBA 5, HBD 5, PSA 141.75, QED 0.42
Compound (SMILES): CCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: IJEGNOYPWRBKAE-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of Trypanosoma cruzi farnesyl pyrophosphate synthase
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 276.16, ALogP 0.96, HBA 3, HBD 5, PSA 135.29, QED 0.34
Compound (SMILES): Cc1ncccc1Oc1ccc(NC(=O)N2CCc3c(Cl)cccc32)cn1
InChIKey: SKGWYIKSCBEFKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 2C receptor of HEK293 cells by displacement of [3H]mesulergine
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 380.84, ALogP 4.83, HBA 4, HBD 1, PSA 67.35, QED 0.71
Compound (SMILES): Cc1ncccc1Oc1ccc(NC(=O)N2CCc3cc(F)ccc32)cn1
InChIKey: CGCQKCMCMNKZOB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 2C receptor of HEK293 cells by displacement of [3H]mesulergine
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 364.38, ALogP 4.31, HBA 4, HBD 1, PSA 67.35, QED 0.75
Compound (SMILES): Cc1cccc(NC(P(=O)(O)O)P(=O)(O)O)n1
InChIKey: PUHGLMILUJLANU-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibitory activity against Leishmania major Farnesyl-diphosphatesynthase (FPP synthase)
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 282.13, ALogP 0.44, HBA 4, HBD 5, PSA 139.98, QED 0.5
Compound (SMILES): O=P(O)(O)C(Nc1cccnc1)P(=O)(O)O
InChIKey: IFOAJHQSAXHBDS-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Inhibitory activity against Leishmania major Farnesyl diphosphate synthase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 268.1, ALogP 0.13, HBA 4, HBD 5, PSA 139.98, QED 0.49
Compound (SMILES): O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O
InChIKey: XRASPMIURGNCCH-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS using IPP as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 1 hr
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 272.09, ALogP -1.12, HBA 5, HBD 5, PSA 153.11, QED 0.43
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: GCUVZFXQQBLWJG-KITQEZLCSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 1
Measurement: Ki = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 1163.82
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: GCUVZFXQQBLWJG-CKUVSZACSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 1
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 1163.82
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccc(F)cc2)cc1)NO
InChIKey: DYSNZNGQZPYHHP-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against the Matrix Metalloprotease 1 (MMP-1)
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 581.56, ALogP 1.94, HBA 9, HBD 4, PSA 205.12, QED 0.16
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: GCHKEUJNMCBNBS-LYKKTTPLSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Inhibition of Dihydrofolate reductase in mouse L1210 cells
Measurement: Ki = 170.1 nM (pChEMBL 6.769999980926514)
Descriptors: MW 583.56, ALogP -0.38, HBA 12, HBD 7, PSA 276.94, QED 0.13
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(COc3ccccn3)nc1)CC2
InChIKey: JGYCINGCAMVTCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro binding affinity at human cloned 5-hydroxytryptamine 2C receptor of HEK293 cells by [3H]mesulergine displacement.
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 428.41, ALogP 4.98, HBA 4, HBD 1, PSA 67.35, QED 0.64
Compound (SMILES): CCCCOC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
InChIKey: HVDWDRVWLVNZRJ-ABTSOQBGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for kappa opioid receptor was evaluated by displacing [3H]- diprenorphine
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 447.62, ALogP 5.22, HBA 4, HBD 1, PSA 49.77, QED 0.47
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(CCc3ccccn3)nc1)CC2
InChIKey: GYQBDPDLTOGCQA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro binding affinity at human cloned 5-hydroxytryptamine 2C receptor of HEK293 cells by [3H]mesulergine displacement.
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 426.44, ALogP 5.18, HBA 3, HBD 1, PSA 58.12, QED 0.63
Compound (SMILES): Cc1ncccc1Oc1ccc(NC(=O)N2CCc3ccc(C(F)(F)F)cc32)cn1
InChIKey: RHQYPQDEUOMJHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 2C receptor of HEK293 cells by displacement of [3H]mesulergine
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 414.39, ALogP 5.19, HBA 4, HBD 1, PSA 67.35, QED 0.64
Compound (SMILES): COc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
InChIKey: IHVRWFJGOIWMGC-NSCUHMNNSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 242.27, ALogP 3.28, HBA 3, HBD 2, PSA 49.69, QED 0.81
Compound (SMILES): Cc1ncccc1Oc1ccc(NC(=O)N2CCc3ccc(Cl)cc32)cn1
InChIKey: AGVPOFROVYICOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 2C receptor of HEK293 cells by displacement of [3H]mesulergine
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 380.83, ALogP 4.83, HBA 4, HBD 1, PSA 67.35, QED 0.71
Compound (SMILES): Cc1ncccc1Oc1ccc(NC(=O)N2CCc3c2cccc3C(F)(F)F)cn1
InChIKey: XLUUAIUBHQEQLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 2C receptor of HEK293 cells by displacement of [3H]mesulergine
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 414.39, ALogP 5.19, HBA 4, HBD 1, PSA 67.35, QED 0.64
Compound (SMILES): O=C1C=CC(=O)c2ccccc21
InChIKey: FRASJONUBLZVQX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of wild type recombinant human histone lysine methyltransferase G9a (913 to 1193 residues) expressed in Escherichia coli Rosetta BL21 DE3 PlysS using ARTKQTARKSTGGKA as substrate preincubated for 5 mins followed by substrate/SAM addition measured after 60 mins by MALDI-TOF MS analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 158.16, ALogP 1.62, HBA 2, HBD 0, PSA 34.14, QED 0.57
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)NCC(=O)O)cc1
InChIKey: CKMCOABGVRYEOR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Inhibition of Dihydrofolate reductase in mouse L1210 cells
Measurement: Ki = 208.2 nM (pChEMBL 6.679999828338623)
Descriptors: MW 511.5, ALogP -0.62, HBA 11, HBD 6, PSA 239.64, QED 0.19
Compound (SMILES): CCC12CCN(CC3CC3)C(C(=O)c3ccc(O)cc31)C2C
InChIKey: SEJUQQOPVAUETF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for kappa opioid receptor was evaluated by displacing [3H]- diprenorphine
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 299.41, ALogP 3.36, HBA 3, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): O=C(Nc1ccc(OCc2ccccn2)nc1)N1CCc2ccc(C(F)(F)F)cc21
InChIKey: QYQQPOAMTVZFQL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro binding affinity at human cloned 5-hydroxytryptamine 2C receptor of HEK293 cells by [3H]mesulergine displacement.
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 414.39, ALogP 4.67, HBA 4, HBD 1, PSA 67.35, QED 0.67
Compound (SMILES): O=C(Nc1ccc(OCc2ccccn2)nc1)N1CCc2cc(Cl)ccc21
InChIKey: ODLQXWMYQDSIKI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro binding affinity at human cloned 5-hydroxytryptamine 2C receptor of HEK293 cells by [3H]mesulergine displacement.
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 380.83, ALogP 4.3, HBA 4, HBD 1, PSA 67.35, QED 0.73
Compound (SMILES): O=C(Nc1ccc(OCc2ccccn2)nc1)N1CCc2cc(Br)ccc21
InChIKey: WTRSORUMHKYPSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro binding affinity at human cloned 5-hydroxytryptamine 2C receptor of HEK293 cells by [3H]mesulergine displacement.
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 425.29, ALogP 4.41, HBA 4, HBD 1, PSA 67.35, QED 0.67
Compound (SMILES): O=S(=O)(/C=C/c1ccccc1)NCCc1c[nH]cn1
InChIKey: SXLXXOZVEOJQGL-VQHVLOKHSA-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 = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 277.35, ALogP 1.54, HBA 3, HBD 2, PSA 74.85, QED 0.84
Compound (SMILES): Cc1cc2c(ccc3c(C)cc(=O)oc32)o1
InChIKey: PFFGIQUVLUEURV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human microsomal CYP1A2-dependent methoxyresorufin-O-demethylase activity by spectrofluorimetric analysis in presence of NADPH regenerating solution
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 214.22, ALogP 3.16, HBA 3, HBD 0, PSA 43.35, QED 0.54
Compound (SMILES): Nc1cc2ncnc(NCc3ccccc3)c2cn1
InChIKey: JBRBEQRTMVYDCU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor autophosphorylation in A431 human epidermoid carcinoma cells
Measurement: IC50 = 2085 nM (pChEMBL 5.679999828338623)
Descriptors: MW 251.29, ALogP 2.22, HBA 5, HBD 2, PSA 76.72, QED 0.75
Compound (SMILES): Cn1c(-c2cccnc2)c(CCCCCC(=O)N(CCO)CCCC[C@H](N[C@H]2CCc3ccccc3N(CC(=O)O)C2=O)C(=O)O)c2cc(Cl)ccc21
InChIKey: ISAPJILMHGVAGT-LQJZCPKCSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Tested for 50% inhibition of thromboxane synthase (TxS) in human platelets (in vitro)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 746.3, ALogP 5.46, HBA 8, HBD 4, PSA 165.3, QED 0.09
Compound (SMILES): CNCCN(CCCC[C@H](N[C@H]1CCc2ccccc2N(CC(=O)[O-])C1=O)C(=O)[O-])C(=O)CCCCCc1c(-c2cccnc2)n(C)c2ccc(Cl)cc12.[Na+].[Na+]
InChIKey: GTFBGDMBXZWYJR-QNMHLEHBSA-L
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Tested for 50% inhibition of thromboxane synthase (TxS) in human platelets (in vitro)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 759.35, ALogP 5.69, HBA 8, HBD 4, PSA 157.1, QED 0.08
Compound (SMILES): O=C(O)C(CCCCc1cccc2cncn12)CCC(=O)N1c2ccccc2C[C@H]1C(=O)O
InChIKey: ASPNODBVPHUNLM-UGNFMNBCSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Tested for 50% inhibition of thromboxane synthase (TxS) in human platelets (in vitro)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 449.51, ALogP 3.57, HBA 5, HBD 2, PSA 112.21, QED 0.46
Compound (SMILES): O=c1ccc2ccc3occc3c2o1
InChIKey: XDROKJSWHURZGO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in Sprague-Dawley rat brain mitochondrial fraction after 10 mins in presence of [14C]5-hydroxytryptamine by liquid scintillation analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 186.17, ALogP 2.54, HBA 3, HBD 0, PSA 43.35, QED 0.51
Compound (SMILES): NC[C@H](CC(=O)O)c1ccc(Cl)cc1
InChIKey: KPYSYYIEGFHWSV-QMMMGPOBSA-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 213.66, ALogP 1.86, HBA 2, HBD 2, PSA 63.32, QED 0.8
Compound (SMILES): NC[C@H](CC(=O)O)c1ccccc1
InChIKey: DAFOCGYVTAOKAJ-VIFPVBQESA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Displacement of [3H]CGP54626 from GABA-B receptor (unknown origin) by radioligand binding assay
Measurement: Ki = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 179.22, ALogP 1.2, HBA 2, HBD 2, PSA 63.32, QED 0.73
Compound (SMILES): COC(=O)[C@H]1C2CCC(C[C@@H]1OC(=O)c1ccccc1)O2
InChIKey: LZEYBRZITXZYGQ-HOAMVYINSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter using [3H]- mazindol as radioligand in rat striatal membranes
Measurement: Ki = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 290.31, ALogP 1.95, HBA 5, HBD 0, PSA 61.83, QED 0.8
Compound (SMILES): COc1cc(N(C)Cc2ccc3nc(N)nc(N)c3n2)cc(OC)c1OC
InChIKey: DQLHWXMDFBDATJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Concentration inhibiting rat liver dihydrofolate reductase. 
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 370.41, ALogP 1.85, HBA 9, HBD 2, PSA 121.64, QED 0.67
Compound (SMILES): O=C1C=CCCO1
InChIKey: QBDAFARLDLCWAT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 15 mins to 24 hrs measured after 6 hrs by phenol red-based stopped-flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 98.1, ALogP 0.49, HBA 2, HBD 0, PSA 26.3, QED 0.41
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)c1ccccc1)N2
InChIKey: AYDBLCSLKNTEJL-CLRIEMFWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in rat striata.
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 289.33, ALogP 1.53, HBA 5, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)c1ccccc1)O2
InChIKey: LZEYBRZITXZYGQ-CLRIEMFWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter using [3H]- mazindol as radioligand in rat striatal membranes
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 290.31, ALogP 1.95, HBA 5, HBD 0, PSA 61.83, QED 0.8
Compound (SMILES): O=C(/C=C/c1ccc2ncccc2c1)NCCCCN1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1
InChIKey: PCVICCVMMOFTLF-UXBLZVDNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 533.57, ALogP 4.43, HBA 6, HBD 1, PSA 88.6, QED 0.19
Compound (SMILES): Cc1c(-c2cccnc2)n(CCCCCCCC(=O)O[C@@H]2C[C@H](N[C@@H](CCc3ccccc3)C(=O)O)C(=O)N(CC(=O)O)c3ccccc32)c2ccccc12
InChIKey: XGJIVXHBKQDYME-VHYZKNOSSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Tested for 50% inhibition of thromboxane synthase (TxS) in human platelets (in vitro)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 744.89, ALogP 7.5, HBA 8, HBD 3, PSA 151.06, QED 0.06
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)C(O)CC1(CCN(C3CCc4cc(C#N)ccc4C3)CC1)O2
InChIKey: NIYGLRKUBPNXQS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of K+ channel activity in CHO cells expressing HERG Kv11.1
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 467.59, ALogP 3.14, HBA 6, HBD 2, PSA 102.66, QED 0.72
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1OC1CCCCC1
InChIKey: GRDCBQGRBJQGMO-BFHYXJOUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory activity against influenza B neuraminidase from influenza virus neuraminidase B/Lee/40.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 296.37, ALogP 0.95, HBA 4, HBD 3, PSA 101.65, QED 0.72
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1OC(=O)c1ccccc1)O2
InChIKey: LZEYBRZITXZYGQ-NWINJMCUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter using [3H]- mazindol as radioligand in rat striatal membranes
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 290.31, ALogP 1.95, HBA 5, HBD 0, PSA 61.83, QED 0.8
Compound (SMILES): COC(=O)[C@H]1C2CCC(C[C@H]1OC(=O)c1ccccc1)O2
InChIKey: LZEYBRZITXZYGQ-PQAZSJQKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter using [3H]- mazindol as radioligand in rat striatal membranes
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 290.31, ALogP 1.95, HBA 5, HBD 0, PSA 61.83, QED 0.8
Compound (SMILES): Cn1cc(C2=C(c3cccs3)C(=O)NC2=O)c2ccccc21
InChIKey: SHHFWYXUKQGJFE-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 308.36, ALogP 2.81, HBA 4, HBD 1, PSA 51.1, QED 0.74
Compound (SMILES): CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: RWTNPBWLLIMQHL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 501.67, ALogP 5.51, HBA 4, HBD 3, PSA 81, QED 0.34
Compound (SMILES): CC(C)(C)C(=O)OCn1nnc(-c2cccc(O)c2C(=O)c2c(O)cc(C(=O)O[C@@H]3CCC[C@H]3NC(=O)c3ccc(O)cc3)cc2O)n1
InChIKey: GMXMHNWAISOMLB-PXDATVDWSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Human Protein kinase C beta 2
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 659.65, ALogP 3.45, HBA 14, HBD 5, PSA 223.29, QED 0.13
Compound (SMILES): COc1ccc(OC)c(NCc2ccc3nc(N)nc(N)c3n2)c1
InChIKey: PIKOPKOXFNIUMO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase.
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 326.36, ALogP 1.82, HBA 8, HBD 3, PSA 121.2, QED 0.65
Compound (SMILES): Cn1c(-c2cccnc2)c(CCCCCC(=O)NCCCC[C@H](N[C@@H]2CCc3ccccc3N(CC(=O)[O-])C2=O)C(=O)[O-])c2cc(Cl)ccc21.[K+].[K+]
InChIKey: KHBPFIYZMHXNGE-MVYNODGQSA-L
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Tested for 50% inhibition of thromboxane synthase (TxS) in human platelets (in vitro)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 702.25, ALogP 5.76, HBA 7, HBD 4, PSA 153.86, QED 0.1
Compound (SMILES): CCCN(CCC)c1c([N+](=O)[O-])cc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIKey: UNAHYJYOSSSJHH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 346.37, ALogP 1.78, HBA 7, HBD 1, PSA 149.68, QED 0.56
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccccc2)CC1)c1ccc(F)cc1
InChIKey: FEFFZKPQSVTBAY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibitory concentration against rat striatal dopamine (D1) sensitive adenylate cyclase activity
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 341.43, ALogP 3.77, HBA 3, HBD 1, PSA 40.54, QED 0.81
Compound (SMILES): CC(C(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NO
InChIKey: WUNNBEPJEAGSMI-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of [3H]Ala2-Leu-enkephalin binding to Neutral endopeptidase (NEP)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 280.28, ALogP -0.06, HBA 4, HBD 4, PSA 115.73, QED 0.33
Compound (SMILES): Oc1nc2ccccc2n1C1CCN(Cc2ccccc2)CC1
InChIKey: WMPRRSYNQDCNCE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity in CHO cells stably expressing cloned human Opioid receptor mu 1 by displacing diprenorphine
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 307.4, ALogP 3.58, HBA 4, HBD 1, PSA 41.29, QED 0.8
Compound (SMILES): CN(C)c1cc2ncnc(Nc3cccc(Br)c3)c2cn1
InChIKey: FKFFXIBNVYSRTJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor autophosphorylation in A431 human epidermoid carcinoma cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 344.22, ALogP 3.6, HBA 5, HBD 1, PSA 53.94, QED 0.79
Compound (SMILES): O=c1cc(O)c2ccccc2o1
InChIKey: VXIXUWQIVKSKSA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Integration of DNA by HIV -1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 162.14, ALogP 1.5, HBA 3, HBD 1, PSA 50.44, QED 0.6
Compound (SMILES): Nc1nc(N)c2nc(CNc3cc(Cl)c(Cl)c(Cl)c3)ccc2n1
InChIKey: JBJCNGDWWRTSBU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 369.64, ALogP 3.76, HBA 6, HBD 3, PSA 102.74, QED 0.61
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)NCCCCN1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1
InChIKey: YFRPYRGBQBMLTB-XYOKQWHBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 532.58, ALogP 5.04, HBA 5, HBD 1, PSA 75.71, QED 0.18
Compound (SMILES): COc1cc2ccc(=O)oc2c(O)c1O
InChIKey: HAVWRBANWNTOJX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 208.17, ALogP 1.21, HBA 5, HBD 2, PSA 79.9, QED 0.54
Compound (SMILES): Cn1c(-c2cccnc2)c(CCCCCC(=O)N2CCC(NCCCC[C@H](N[C@@H]3CCc4ccccc4N(CC(=O)[O-])C3=O)C(=O)[O-])CC2)c2cc(Cl)ccc21.[Na+].[Na+]
InChIKey: XFGMQTIQRFFCKB-PDDGOOSOSA-L
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Tested for 50% inhibition of thromboxane synthase (TxS) in human platelets (in vitro)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 785.39, ALogP 6.22, HBA 8, HBD 4, PSA 157.1, QED 0.09
Compound (SMILES): Cn1c(-c2cccnc2)c(CCCCCC(=O)NCCNCCCC[C@H](N[C@H]2CCc3ccccc3N(CC(=O)[O-])C2=O)C(=O)[O-])c2cc(Cl)ccc21.[K+].[K+]
InChIKey: LYGQTRCRYPLXAV-VIZPSHFESA-L
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Tested for 50% inhibition of thromboxane synthase (TxS) in human platelets (in vitro)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 745.32, ALogP 5.35, HBA 8, HBD 5, PSA 165.89, QED 0.08
Compound (SMILES): Cn1cc(C2=C(c3ccccc3)C(=O)NC2=O)c2ccccc21
InChIKey: AXRADSPPGKCCQJ-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 302.33, ALogP 2.75, HBA 3, HBD 1, PSA 51.1, QED 0.74
Compound (SMILES): Cc1c(-c2cccnc2)n(CCCCP(=O)(O)OC2CCc3ccccc3N(CC(=O)O)C2=O)c2ccccc12
InChIKey: SZSBKICHQOPSHU-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Tested for 50% inhibition of thromboxane synthase (TxS) in human platelets (in vitro)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 561.58, ALogP 5.43, HBA 6, HBD 2, PSA 121.96, QED 0.2
Compound (SMILES): CN1C(=O)C(c2c[nH]c3ccccc23)=C(c2c[nH]c3ccccc23)C1=O
InChIKey: SWAWYMIKGOHZMR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human SIRT1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 341.37, ALogP 3.56, HBA 2, HBD 2, PSA 68.96, QED 0.55
Compound (SMILES): O=C/C=C/c1ccccc1
InChIKey: KJPRLNWUNMBNBZ-QPJJXVBHSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Activation of TRPA1 channel expressed in CHO cells assessed as increase in intracellular calcium levels
Measurement: EC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 132.16, ALogP 1.9, HBA 1, HBD 0, PSA 17.07, QED 0.44
Compound (SMILES): Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: KCBBKYDLIADLOS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 342.35, ALogP 3.49, HBA 4, HBD 1, PSA 64.24, QED 0.57
Compound (SMILES): O=S(=O)(NCCCCc1c[nH]cn1)c1ccc2ccccc2c1
InChIKey: MLCOQXAOFUUHCJ-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 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 329.43, ALogP 2.86, HBA 3, HBD 2, PSA 74.85, QED 0.65
Compound (SMILES): O=S(=O)(NCCc1c[nH]cn1)c1ccc2ccccc2c1
InChIKey: BNPIVLDNPJIRGR-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 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 301.37, ALogP 2.08, HBA 3, HBD 2, PSA 74.85, QED 0.76
Compound (SMILES): O=S(=O)(NCCCCCc1c[nH]cn1)c1ccc2ccccc2c1
InChIKey: ZJXTWEVALRBFSX-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 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 343.45, ALogP 3.25, HBA 3, HBD 2, PSA 74.85, QED 0.62
Compound (SMILES): C[C@H](Cc1c[nH]cn1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: LOQXSSJCGYOAJJ-GFCCVEGCSA-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 = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 315.4, ALogP 2.47, HBA 3, HBD 2, PSA 74.85, QED 0.76
Compound (SMILES): O=S(=O)(CCC1CCCCC1)NCCc1c[nH]cn1
InChIKey: MAOMNRYFZWWBCY-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 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 285.41, ALogP 1.84, HBA 3, HBD 2, PSA 74.85, QED 0.8
Compound (SMILES): O=S(=O)(NCCCCCCCCc1c[nH]cn1)c1ccc2ccccc2c1
InChIKey: RBCVLJAJDFYFGI-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 = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 385.53, ALogP 4.42, HBA 3, HBD 2, PSA 74.85, QED 0.48
Compound (SMILES): O=S(=O)(NCCCCCCCc1c[nH]cn1)c1ccc2ccccc2c1
InChIKey: UUAWWISMNODERN-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 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 371.51, ALogP 4.03, HBA 3, HBD 2, PSA 74.85, QED 0.53
Compound (SMILES): O=S(=O)(NCCCCCCc1c[nH]cn1)c1ccc2ccccc2c1
InChIKey: VUAQDQKFMONHOQ-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 = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 357.48, ALogP 3.64, HBA 3, HBD 2, PSA 74.85, QED 0.57
Compound (SMILES): Cc1cc(O)cc(=O)o1
InChIKey: NSYSSMYQPLSPOD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 126.11, ALogP 0.65, HBA 3, HBD 1, PSA 50.44, QED 0.55
Compound (SMILES): c1cnc2c(c1)C(CCn1ccnc1)CCC2
InChIKey: VPDLANZEXFQJSQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: 50% in vitro inhibitory concentration against Cytochrome P450 19A1 from human placental microsomes by thiobarbituric acid assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 227.31, ALogP 2.79, HBA 3, HBD 0, PSA 30.71, QED 0.81
Compound (SMILES): c1cc(CCn2ccnc2)c2cccnc2c1
InChIKey: AVFNKJKCERQPJI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: 50% in vitro inhibitory concentration against Cytochrome P450 19A1 from human placental microsomes by thiobarbituric acid assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 223.28, ALogP 2.67, HBA 3, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): C1=C(CCn2ccnc2)c2cccnc2CC1
InChIKey: DJMSMHXCSIBVSA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: 50% in vitro inhibitory concentration against Cytochrome P450 19A1 from human placental microsomes by thiobarbituric acid assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 225.29, ALogP 2.7, HBA 3, HBD 0, PSA 30.71, QED 0.8
Compound (SMILES): Cn1cc(C2=C(c3cccc(N)c3)C(=O)NC2=O)c2ccccc21
InChIKey: RGTAEYDIDMGJLX-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 317.35, ALogP 2.33, HBA 4, HBD 2, PSA 77.12, QED 0.56
Compound (SMILES): O=C(NCCCCN1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1)c1ccc(-c2ccccc2)cc1
InChIKey: MUBFHRQVIYYBCR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 532.58, ALogP 5.15, HBA 5, HBD 1, PSA 75.71, QED 0.23
Compound (SMILES): O=C(O)CCCCN(O)C(=O)Cc1ccc(OCc2ccccc2)cc1
InChIKey: APCMKKGDXXTLOK-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02759
Assay: In vitro inhibition of rat platelet 12-lipoxygenase
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.41, ALogP 3.28, HBA 4, HBD 2, PSA 87.07, QED 0.39
Compound (SMILES): O=C(CCCc1ccccc1)NO
InChIKey: UPHXPXYRKPCXHK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 179.22, ALogP 1.51, HBA 2, HBD 2, PSA 49.33, QED 0.54
Compound (SMILES): Oc1nc2ccccc2n1[C@@H]1CCN2[C@H](CCC[C@H]2C2CCCCC2)C1
InChIKey: YREGMDIGXZOSIF-GGPKGHCWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for human opioid receptor mu 1 using [3H]- DAMGO as radioligand transfected into CHO cells
Measurement: Ki = 46.8 nM (pChEMBL 7.329999923706055)
Descriptors: MW 353.51, ALogP 4.88, HBA 4, HBD 1, PSA 41.29, QED 0.84
Compound (SMILES): COCO[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: QQJHJEFLKIICMG-IVZWLZJFSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase of influenza A/PR/8/34(H1N1)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 258.27, ALogP -0.78, HBA 5, HBD 3, PSA 110.88, QED 0.56
Compound (SMILES): CCCO[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: UNJFVQQPDOQFDW-HBNTYKKESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A neuraminidase from influenza A/PR/8/34 (H1N1).
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 256.3, ALogP 0.03, HBA 4, HBD 3, PSA 101.65, QED 0.64
Compound (SMILES): CN(C(=O)Cc1cccc(N=[N+]=[N-])c1)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: LOWQBFZDOLMGGU-XJIZABAQSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Inhibition constant for V1a receptor of rat liver membrane
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1315.46
Compound (SMILES): CC(=O)Nc1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: FOQPSCIFUCJARS-WZONZLPQSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Human Protein kinase C beta 2
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 534.52, ALogP 3.21, HBA 9, HBD 6, PSA 182.49, QED 0.2
Compound (SMILES): Cn1nnc(-c2cccc(O)c2C(=O)c2c(O)cc(C(=O)O[C@@H]3CCC[C@H]3NC(=O)c3ccc(O)cc3)cc2O)n1
InChIKey: SGCYOAAMNDQWOT-XMSQKQJNSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Human Protein kinase C beta 2
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 559.54, ALogP 2.44, HBA 12, HBD 5, PSA 196.99, QED 0.16
Compound (SMILES): O=C(NCCCCN1CCc2ccccc2C1)c1ccc(-c2ccccc2)cc1
InChIKey: IJPGGHONVGTCOX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 384.52, ALogP 4.92, HBA 2, HBD 1, PSA 32.34, QED 0.59
Compound (SMILES): Nc1nc(N)c2nc(CNc3cccc4ccccc34)ccc2n1
InChIKey: UHHPRQVHWBEBHX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 316.37, ALogP 2.95, HBA 6, HBD 3, PSA 102.74, QED 0.54
Compound (SMILES): Oc1nc2ccccc2n1[C@@H]1CCN2[C@H](CCC[C@H]2c2ccccc2)C1
InChIKey: KMUYAJQKQQUKSQ-GGPKGHCWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for human opioid receptor mu 1 using [3H]- DAMGO as radioligand transfected into CHO cells
Measurement: Ki = 5.24 nM (pChEMBL 8.279999732971191)
Descriptors: MW 347.46, ALogP 4.67, HBA 4, HBD 1, PSA 41.29, QED 0.73
Compound (SMILES): CCn1c(=O)n([C@@H]2CCN3[C@H](CCC[C@H]3c3ccccc3)C2)c2ccccc21
InChIKey: RTCXPSZQJKHURF-NJYVYQBISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for human opioid receptor mu 1 using [3H]- DAMGO as radioligand transfected into CHO cells
Measurement: Ki = 2.54 nM (pChEMBL 8.600000381469727)
Descriptors: MW 375.52, ALogP 4.75, HBA 4, HBD 0, PSA 30.17, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)N[C@@H]2[C@@H](O)[C@H](n3cnc4c(NC5CCCC5)ncnc43)O[C@@H]2CO)cc1C
InChIKey: NGMDVFNUKCVJLD-DSPLJNTKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 466.54, ALogP 1.85, HBA 9, HBD 4, PSA 134.42, QED 0.43
Compound (SMILES): O=c1cc(Nc2ccc(Cl)cc2)[nH]c(=O)[nH]1
InChIKey: POKMZWROIKHVLE-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Inhibition against Bacillus subtilis DNA topoisomerase III (wild type)
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 237.65, ALogP 1.46, HBA 3, HBD 3, PSA 77.75, QED 0.74
Compound (SMILES): C1=C(Cn2ccnc2)c2cccnc2CC1
InChIKey: DVAOHPCQHIOCSM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: 50% in vitro inhibitory concentration against Cytochrome P450 19A1 from human placental microsomes by thiobarbituric acid assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 211.27, ALogP 2.31, HBA 3, HBD 0, PSA 30.71, QED 0.76
Compound (SMILES): CC(=O)c1ccc(/C=C/C(=O)NCCCCN2CCc3ccc(OS(=O)(=O)C(F)(F)F)cc3C2)cc1
InChIKey: WRMSYILMRYXLAS-IZZDOVSWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 524.56, ALogP 4.09, HBA 6, HBD 1, PSA 92.78, QED 0.17
Compound (SMILES): O=C(/C=C\c1ccccc1)NCCCCN1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1
InChIKey: QZPFGFWFHKJBJX-FLIBITNWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 482.52, ALogP 3.88, HBA 5, HBD 1, PSA 75.71, QED 0.25
Compound (SMILES): O=C(/C=C/c1ccccc1)NCCCCN1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1
InChIKey: QZPFGFWFHKJBJX-DHZHZOJOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 482.52, ALogP 3.88, HBA 5, HBD 1, PSA 75.71, QED 0.25
Compound (SMILES): O=C(/C=C/c1ccc2[nH]ccc2c1)NCCCCN1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1
InChIKey: MFVZCUGAIPDSAL-XBXARRHUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 521.56, ALogP 4.36, HBA 5, HBD 2, PSA 91.5, QED 0.19
Compound (SMILES): Cc1cccc(Oc2sc(C(=O)c3ccccc3)c(N)c2C#N)c1
InChIKey: LFAMYXOBWYPWMK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 334.4, ALogP 4.53, HBA 5, HBD 1, PSA 76.11, QED 0.71
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1OCCC(F)(F)F
InChIKey: VOPLDVVYCKXZGJ-IVZWLZJFSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase of influenza A/PR/8/34(H1N1)
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 310.27, ALogP 0.57, HBA 4, HBD 3, PSA 101.65, QED 0.69
Compound (SMILES): Oc1cc(Nc2cccc(Br)c2)nc(O)n1
InChIKey: CFLHCISOVMSSHJ-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Inhibition against Bacillus subtilis DNA topoisomerase III (wild type)
Measurement: Ki = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 282.1, ALogP 2.39, HBA 5, HBD 3, PSA 78.27, QED 0.79
Compound (SMILES): Cc1ccc(Nc2cc(O)nc(O)n2)cc1I
InChIKey: NJGAERXFFNTKHE-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Inhibition against Bacillus subtilis DNA topoisomerase III (wild type)
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 343.12, ALogP 2.54, HBA 5, HBD 3, PSA 78.27, QED 0.73
Compound (SMILES): NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1
InChIKey: KMAGLUVYQQBXIR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHOK1 cells coexpressing human recombinant wild type APP assessed as blockade of amyloid beta production by ELISA
Measurement: EC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 251.29, ALogP 1.37, HBA 3, HBD 2, PSA 67.48, QED 0.85
Compound (SMILES): CCCc1ccc(Nc2cc(O)nc(O)n2)cc1
InChIKey: MVASIEPPLVXOIJ-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: In vitro inhibition of Bacillus subtilis DNA Polymerase III/azp-12(mutant).
Measurement: Ki = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 245.28, ALogP 2.58, HBA 5, HBD 3, PSA 78.27, QED 0.77
Compound (SMILES): c1cnc2c(c1)C(Cn1ccnc1)CCC2
InChIKey: JFGSPJCAHNGXLH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: 50% in vitro inhibitory concentration against Cytochrome P450 19A1 from human placental microsomes by thiobarbituric acid assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 213.28, ALogP 2.4, HBA 3, HBD 0, PSA 30.71, QED 0.77
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCc2c(Cl)cccc2C1
InChIKey: KSCIAWWFBYAELA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 475.08, ALogP 6.79, HBA 2, HBD 1, PSA 32.34, QED 0.33
Compound (SMILES): O=C(/C=C/c1c[nH]c2ccccc12)NCCCCN1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1
InChIKey: AFKRYMMWFODFAD-CSKARUKUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 521.56, ALogP 4.36, HBA 5, HBD 2, PSA 91.5, QED 0.19
Compound (SMILES): Cn1c(=O)ccc2cc(/C=C/C(=O)NCCCCN3CCc4ccc(OS(=O)(=O)C(F)(F)F)cc4C3)ccc21
InChIKey: BNBJYVKSFPTBHW-BJMVGYQFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 563.6, ALogP 3.73, HBA 7, HBD 1, PSA 97.71, QED 0.18
Compound (SMILES): CCc1ccc(Nc2cc(O)nc(O)n2)cc1C
InChIKey: SEIZBZHSZAEFBO-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Inhibition constant against Bacillus subtilis azp-12 DNA topoisomerase III (mutant enzyme).
Measurement: Ki = 4197.59 nM (pChEMBL 5.380000114440918)
Descriptors: MW 245.28, ALogP 2.5, HBA 5, HBD 3, PSA 78.27, QED 0.77
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCN)C(N)=O
InChIKey: RCHZNZRDPVGELR-DZUOILHNSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Agonist activity at tachykinin receptor 2 in the rat colon muscularis mucosae
Measurement: EC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 697.9, ALogP 0.55, HBA 8, HBD 7, PSA 214.61, QED 0.09
Compound (SMILES): CN(C(=O)CCc1ccc(N=[N+]=[N-])cc1)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: LONVIEZKUWPIMS-COQAPAFSSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Tested for dissociation constant at V1a receptor of rat liver membrane
Measurement: Kd = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 1329.49
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccccc3Cl)ccc2n1
InChIKey: UXOVXFBHRPRGRY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 300.75, ALogP 2.45, HBA 6, HBD 3, PSA 102.74, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccc2nc(O)ccc2c1)NCCCCN1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1
InChIKey: SJAPPPAALBAIBC-RUDMXATFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 549.57, ALogP 4.14, HBA 7, HBD 2, PSA 108.83, QED 0.18
Compound (SMILES): CN(C(=O)Cc1ccc(N=[N+]=[N-])cc1)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: ZFWDLVGJBOEMQX-XJIZABAQSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Tested for dissociation constant at V1a receptor of rat liver membrane
Measurement: Kd = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 1315.46
Compound (SMILES): CN(C(=O)CCCc1ccc(N=[N+]=[N-])cc1)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: MUBQYMJRLHHJFY-HTSIWFDASA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Tested for dissociation constant at V1a receptor of rat liver membrane
Measurement: Kd = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 1343.52