lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CNc1ncc[nH]1)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(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)C(N)=O
InChIKey: UUMSEILSSVVPKF-DHFVESTOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of GnRH response in HEK293 cells expressing human GnRH receptor
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 1636.28
Compound (SMILES): CC(=O)Nc1ccc([C@H]2CC(=O)N(C)[C@H]2[C@@H](O)c2ccc(-c3ccccc3)s2)cc1
InChIKey: KZRHKLGJGXCVAC-FOVJLYNBSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibitory concentration against 17 beta hydroxysteroid dehydrogenase type 2 (type II 17-beta-HSD II)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.53, ALogP 4.42, HBA 4, HBD 2, PSA 69.64, QED 0.64
Compound (SMILES): O=C(Cc1cccc2ccccc12)NCCNC(=O)C1(NC(=O)C(=O)c2ccc([N+](=O)[O-])cc2)CCNCC1
InChIKey: LXEXPAHRJXQNDF-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory constant against recombinant Trypanosoma cruzi trypanothione reductase was determined photometrically at 25 degree C in TR assay buffer (40 mM Hepes, 1 mM EDTA, pH 7.5)
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 531.57, ALogP 1.64, HBA 7, HBD 4, PSA 159.54, QED 0.1
Compound (SMILES): Cn1cccc1C(=O)C(N)c1ccccc1
InChIKey: KKAIAGHGMNUUAL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration for rat Monoamine oxidase A
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 214.27, ALogP 1.91, HBA 3, HBD 1, PSA 48.02, QED 0.79
Compound (SMILES): Cn1cccc1C(O)C(c1ccccc1)N1CCCCC1
InChIKey: DQAVBXMQWRMXOR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration for rat Monoamine oxidase A
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 284.4, ALogP 3.29, HBA 3, HBD 1, PSA 28.4, QED 0.93
Compound (SMILES): CCc1ccc(Sc2ccccc2CNC)c(N)c1
InChIKey: XIVFNOGFYONSDE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro inhibition of [3H]citalopram binding to human serotonin transporter expressed in human HEK293 cells
Measurement: Ki = 2.04 nM (pChEMBL 8.6899995803833)
Descriptors: MW 272.42, ALogP 3.7, HBA 3, HBD 2, PSA 38.05, QED 0.82
Compound (SMILES): COc1cc(C(=N)Nc2ccc(Oc3ccc(NC(=N)c4ccc(OCc5ccccc5)c(OC)c4)cc3)cc2)ccc1OCc1ccccc1
InChIKey: NCDPZFKEWYDZEU-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory constant against recombinant Trypanosoma cruzi trypanothione reductase was determined photometrically at 25 degree C in TR assay buffer (40 mM Hepes, 1 mM EDTA, pH 7.5)
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 678.79, ALogP 9.53, HBA 7, HBD 4, PSA 117.91, QED 0.07
Compound (SMILES): CN1CCC(c2ccc(Cl)cc2)C(CSCC(=O)N2CCCCC2)C1
InChIKey: VXDYZTDYUKVXNJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake by the dopamine transporter from rat synaptosomal nerve endings by using [3H]DA as radioligand
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 380.99, ALogP 4.12, HBA 3, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): CN1CCC(c2ccc(Cl)cc2)C(C[S+]([O-])CC(N)=O)C1
InChIKey: KWTQOCIUBIQPRT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake by the dopamine transporter from rat synaptosomal nerve endings by using [3H]DA as radioligand
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 328.86, ALogP 1.61, HBA 3, HBD 1, PSA 69.39, QED 0.83
Compound (SMILES): CCCCCCCC/C(=C(\c1ccccc1)c1ccc(S(C)(=O)=O)cc1)c1ccccc1
InChIKey: MSQATXNWZSMZKT-ZIADKAODSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibition of ovine prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.66, ALogP 7.8, HBA 2, HBD 0, PSA 34.14, QED 0.22
Compound (SMILES): CCC(N)Cc1cc(OC)c(Br)cc1OC
InChIKey: QQPRORAZQWLMTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-HT2A serotonin receptor
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 288.19, ALogP 2.75, HBA 3, HBD 1, PSA 44.48, QED 0.91
Compound (SMILES): CC[C@H](N)[C@H](O)c1cc(OC)c(Br)cc1OC
InChIKey: VYFOTQYNYBXYBX-JOYOIKCWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-HT2A serotonin receptor
Measurement: Ki = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 304.18, ALogP 2.24, HBA 4, HBD 2, PSA 64.71, QED 0.88
Compound (SMILES): COC(=O)CSCC1CNCCC1c1ccc(Cl)cc1
InChIKey: QJCSFENQSHMLKU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake by the dopamine transporter from rat synaptosomal nerve endings by using [3H]DA as radioligand
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 313.85, ALogP 2.94, HBA 4, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): NC(=O)CSCC1CNCCC1c1ccc(Cl)cc1
InChIKey: ZAVZXAPSKRLFJQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake by the dopamine transporter from rat synaptosomal nerve endings by using [3H]DA as radioligand
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 298.84, ALogP 2.25, HBA 3, HBD 2, PSA 55.12, QED 0.88
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccsc1
InChIKey: DQKXGDKZDMLTJK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Effective concentration against metabotropic glutamate receptor 5 of human transfected into CHO cells
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 345.43, ALogP 4.85, HBA 4, HBD 1, PSA 46.92, QED 0.57
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)Oc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1
InChIKey: CBAKPPAEHFOGJA-UUWRZZSWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 524.62, ALogP 8.43, HBA 3, HBD 1, PSA 59.67, QED 0.21
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccccc1N
InChIKey: USOGSVQPPWDNQD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro inhibition of [3H]citalopram binding to human serotonin transporter expressed in human HEK293 cells
Measurement: Ki = 1.59 nM (pChEMBL 8.800000190734863)
Descriptors: MW 258.39, ALogP 3.48, HBA 3, HBD 1, PSA 29.26, QED 0.85
Compound (SMILES): C=Cc1ccc(Sc2ccccc2CN(C)C)c(N)c1
InChIKey: ROARIPXQVCVHPS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro inhibition of [3H]citalopram binding to human serotonin transporter expressed in human HEK293 cells
Measurement: Ki = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 284.43, ALogP 4.12, HBA 3, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): COc1ccc(-c2c(C)n[nH]c2-c2cc(Cl)c(O)cc2O)cc1
InChIKey: NOPCVCOFHGDYAB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibitory concentration against activity of Hsp90 was determined by fluorescence polarization (FP) assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 330.77, ALogP 4.13, HBA 4, HBD 3, PSA 78.37, QED 0.67
Compound (SMILES): COc1ccc(-c2c(-c3cc(Cl)c(O)cc3O)n[nH]c2C(=O)O)cc1
InChIKey: VIBPEGKTQCWOSK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibitory concentration against activity of Hsp90 was determined by fluorescence polarization (FP) assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 360.75, ALogP 3.52, HBA 5, HBD 4, PSA 115.67, QED 0.57
Compound (SMILES): COc1ccc([C@H]2CC(=O)N(C)[C@H]2[C@@H](O)c2ccc(-c3ccccc3)s2)cc1
InChIKey: MDQQUBAQMRNVER-YSZBQJHXSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibitory concentration against 17 beta hydroxysteroid dehydrogenase type 2 (type II 17-beta-HSD II)
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 393.51, ALogP 4.47, HBA 4, HBD 1, PSA 49.77, QED 0.7
Compound (SMILES): CN1C(=O)C[C@H](c2ccc(O)cc2)[C@@H]1[C@@H](O)c1ccc(-c2ccccc2)s1
InChIKey: ZMRZZQGDXVAKPU-YHYVQYDKSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibitory concentration against 17 beta hydroxysteroid dehydrogenase type 2 (type II 17-beta-HSD II)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 379.48, ALogP 4.17, HBA 4, HBD 2, PSA 60.77, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc(N/C(S)=N\c3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)cc2)cc1
InChIKey: XQXLDTMLIZQSJA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant against human (cloned) isozyme (hCA I) by the CO2 hydration method
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 730.8, ALogP 5.12, HBA 9, HBD 6, PSA 218.46, QED 0.05
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(N/C(S)=N\c3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)cc2)s1
InChIKey: BSPIBNAXTIUUSM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant against human (cloned) isozyme (hCA I) by the CO2 hydration method
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 724.78, ALogP 4.3, HBA 12, HBD 6, PSA 244.24, QED 0.06
Compound (SMILES): Cc1cccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)c1
InChIKey: ZHJHRQRNTYRLFA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Effective concentration against metabotropic glutamate receptor 5 of human transfected into CHO cells
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 353.43, ALogP 5.1, HBA 3, HBD 1, PSA 46.92, QED 0.55
Compound (SMILES): COCCNCCOc1ccc(COc2ccccc2Nc2nc(C#N)nc3c2ncn3C2CCCC2)cc1
InChIKey: MLAYQZHQPOWWIL-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human cathepsin K by using Z-Phe-Arg-AMC as synthetic substrate
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 527.63, ALogP 4.75, HBA 10, HBD 2, PSA 119.14, QED 0.24
Compound (SMILES): O=C1C(=O)N(Cc2cc3ccccc3s2)c2ccc(F)cc21
InChIKey: ANYDLXSQWBLIIK-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: In vitro inhibitory concentration against SARS coronavirus main protease (SARS CoV 3C-like protease)
Measurement: IC50 = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 311.34, ALogP 3.77, HBA 3, HBD 0, PSA 37.38, QED 0.68
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1cnccn1
InChIKey: LWILQFQZBKEWQK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Effective concentration against metabotropic glutamate receptor 5 of human transfected into CHO cells
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 341.37, ALogP 3.58, HBA 5, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): CC1=C(CCCCc2nnnn2CCC#N)C(=O)c2ccccc2C1=O
InChIKey: YPNNFMWQOGXFLX-UHFFFAOYSA-N
Target: Glutathione reductase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: O15770
Assay: Inhibitory concentration against Plasmodium falciparum glutathione reductase
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 349.39, ALogP 2.7, HBA 7, HBD 0, PSA 101.53, QED 0.71
Compound (SMILES): COCC[S+]([O-])CC1CN(C)CCC1c1ccc(Cl)cc1
InChIKey: UDEOFPYIOISAAV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake by the dopamine transporter from rat synaptosomal nerve endings by using [3H]DA as radioligand
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 329.89, ALogP 2.77, HBA 3, HBD 0, PSA 35.53, QED 0.75
Compound (SMILES): CC(=O)OCCSCC1CN(C)CCC1c1ccc(Cl)cc1
InChIKey: NGCOVFQZQYNLNZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake by the dopamine transporter from rat synaptosomal nerve endings by using [3H]DA as radioligand
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 341.9, ALogP 3.67, HBA 4, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccccc1Cl
InChIKey: IBNQBFUQMVEVQX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Effective concentration against metabotropic glutamate receptor 5 of human transfected into CHO cells
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 373.84, ALogP 5.45, HBA 3, HBD 1, PSA 46.92, QED 0.52
Compound (SMILES): O=C1C(=O)N(C/C=C/c2cc3ccccc3s2)c2ccc(I)cc21
InChIKey: ULTYNOLOPCCXGD-HWKANZROSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: In vitro inhibitory concentration against SARS coronavirus main protease (SARS CoV 3C-like protease)
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 445.28, ALogP 4.75, HBA 3, HBD 0, PSA 37.38, QED 0.43
Compound (SMILES): Oc1nc2ccccc2c2nn(-c3ccc(Cl)cc3)cc12
InChIKey: BPQNNNJTAPOCKJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells; (n=3 - 6)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 295.73, ALogP 3.93, HBA 4, HBD 1, PSA 50.94, QED 0.58
Compound (SMILES): Oc1ccc(-c2nn3c(C(F)(F)F)cc(C(F)(F)F)nc3c2-c2ccccc2)cc1
InChIKey: WTGPATKANXGRQA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 423.32, ALogP 5.81, HBA 4, HBD 1, PSA 50.42, QED 0.41
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
InChIKey: XTEOJPUYZWEXFI-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]-Ang II from pig uterus membrane angiotensin II type 2 (AT2) receptor
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 475.64, ALogP 5.07, HBA 7, HBD 1, PSA 90.29, QED 0.41
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CCS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCS)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: XVPLJXVSXHGPGD-MDKUUQCZSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]-Ang II from pig uterus myometrium angiotensin II type 2 (AT2) receptor
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 1068.25
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CS[C@H]2C[C@@](Cc3ccc(O)cc3)(NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N21
InChIKey: NEVPJUIOLYRWJO-HXIQNNBDSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]-Ang II from pig uterus myometrium angiotensin II type 2 (AT2) receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 599.71, ALogP -0.18, HBA 8, HBD 6, PSA 185.62, QED 0.21
Compound (SMILES): CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1
InChIKey: RBTBFTRPCNLSDE-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 284.41, ALogP 2.5, HBA 3, HBD 0, PSA 19.14, QED 0.51
Compound (SMILES): Cc1nc(NC2CCCCC2)c2ncn([C@@H]3O[C@H](O)[C@@H](O)[C@H]3O)c2n1
InChIKey: OPKBQFYRRGHWFI-KOZAUXTDSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human cathepsin K by using Z-Phe-Arg-AMC as synthetic substrate
Measurement: IC50 >> 1000 nM (pChEMBL 6)
Descriptors: MW 349.39, ALogP 0.45, HBA 9, HBD 4, PSA 125.55, QED 0.63
Compound (SMILES): OCc1nc(NC2CCCCC2)c2ncn([C@@H]3O[C@H](O)[C@@H](O)[C@H]3O)c2n1
InChIKey: CUPJMKNEEUGEMN-KOZAUXTDSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human cathepsin K by using Z-Phe-Arg-AMC as synthetic substrate
Measurement: IC50 >> 1000 nM (pChEMBL 6)
Descriptors: MW 365.39, ALogP -0.37, HBA 10, HBD 5, PSA 145.78, QED 0.49
Compound (SMILES): CC(C)Cc1ccc([C@@H](C)C(=O)NS(C)(=O)=O)cc1
InChIKey: KQDRVXQXKZXMHP-LLVKDONJSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 assessed as inhibition of CXCL8-induced neutrophil chemotaxis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 283.39, ALogP 2.06, HBA 3, HBD 1, PSA 63.24, QED 0.9
Compound (SMILES): COc1cccc2c(CCN)cn(S(=O)(=O)c3ccc4ccccc4c3)c12
InChIKey: TZEWKUXAIYVAHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity for human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 380.47, ALogP 3.54, HBA 5, HBD 1, PSA 74.32, QED 0.57
Compound (SMILES): Cn1cccc1C(=O)C(c1ccccc1)N1CCCCC1
InChIKey: JBCUNENIAGFXMM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration for rat Monoamine oxidase A
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 282.39, ALogP 3.44, HBA 3, HBD 0, PSA 25.24, QED 0.8
Compound (SMILES): Cc1ccc(-n2cc3c(O)nc4ccccc4c3n2)cc1
InChIKey: XQEYFHATXLFKKX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells; (n=3 - 6)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 275.31, ALogP 3.59, HBA 4, HBD 1, PSA 50.94, QED 0.58
Compound (SMILES): COc1cc(C(=N)NC2CCC(CC3CCC(/N=C(\N)c4ccc(OCc5ccccc5)c(OC)c4)CC3)CC2)ccc1OCc1ccccc1
InChIKey: MZBNAQKRINJZSF-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory constant against recombinant Trypanosoma cruzi trypanothione reductase was determined photometrically at 25 degree C in TR assay buffer (40 mM Hepes, 1 mM EDTA, pH 7.5)
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 688.91, ALogP 8.69, HBA 6, HBD 3, PSA 111.18, QED 0.09
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O
InChIKey: YPZRWBKMTBYPTK-BJDJZHNGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 612.64, ALogP -3.88, HBA 12, HBD 10, PSA 317.64, QED 0.04
Compound (SMILES): CN1CCC(c2ccc(Cl)cc2)C(C[S+]([O-])CC(=O)N(C)C)C1
InChIKey: MHTHGYXELORNEW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake by the dopamine transporter from rat synaptosomal nerve endings by using [3H]DA as radioligand
Measurement: Ki = 2884 nM (pChEMBL 5.539999961853027)
Descriptors: MW 356.92, ALogP 2.21, HBA 3, HBD 0, PSA 46.61, QED 0.76
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccccc1F
InChIKey: VOSOBDPCWNHRAP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Effective concentration against metabotropic glutamate receptor 5 of human transfected into CHO cells
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 357.39, ALogP 4.93, HBA 3, HBD 1, PSA 46.92, QED 0.56
Compound (SMILES): CCCC/C(=C(\c1ccccc1)c1ccc(S(C)(=O)=O)cc1)c1ccc(OC(C)=O)cc1
InChIKey: GSVYNSQUYAMYGY-RQZHXJHFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibition of ovine prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.58, ALogP 6.16, HBA 4, HBD 0, PSA 60.44, QED 0.24
Compound (SMILES): COc1cc([C@@H](O)[C@@H](C)N)c(OC)cc1Br
InChIKey: YLLHAHHNKOUOSR-KBUNVGBDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-HT2A serotonin receptor
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 290.16, ALogP 1.85, HBA 4, HBD 2, PSA 64.71, QED 0.89
Compound (SMILES): COc1cc([C@@H](OC)[C@H](C)N)c(OC)cc1Br
InChIKey: JZRYUHHXNUHBTB-MADCSZMMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-HT2A serotonin receptor
Measurement: Ki = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 304.18, ALogP 2.5, HBA 4, HBD 1, PSA 53.71, QED 0.91
Compound (SMILES): O=C(Nc1ccc(Br)cc1CN1C(=O)c2ccccc2C1=O)c1ccccn1
InChIKey: JGXUCEXYUKMDKB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at rat mGluR5 expressed in CHO cells assessed as potentiation of glutamate response by FLIPR assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 436.26, ALogP 3.89, HBA 4, HBD 1, PSA 79.37, QED 0.63
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIKey: KFZBTHNKNHZQIS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Effective concentration against metabotropic glutamate receptor 5 of human transfected into CHO cells
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 407.39, ALogP 5.81, HBA 3, HBD 1, PSA 46.92, QED 0.46
Compound (SMILES): CN1CCN(C(C(=O)c2cccn2C)c2ccccc2)CC1
InChIKey: KCRSMHNGPNCCPX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration for rat Monoamine oxidase A
Measurement: Ki = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 297.4, ALogP 2.2, HBA 4, HBD 0, PSA 28.48, QED 0.81
Compound (SMILES): CCCCN(CC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O)C(C)=O
InChIKey: JKPCTIHGIAFIKV-KFIZHRIMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Effective concentration against human melanocortin receptor-3 expressed in 293 HEK cells
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 904.09, ALogP -1.56, HBA 10, HBD 11, PSA 344.21, QED 0.02
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N(CCCCN)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: KUNGBRWETVSHKU-KFIZHRIMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Effective concentration against human melanocortin receptor-3 expressed in 293 HEK cells
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 862.05, ALogP -0.87, HBA 10, HBD 10, PSA 305.83, QED 0.04
Compound (SMILES): O[C@H]1[C@@H](O)CN[C@@H]1CN[C@H](c1ccccc1)[C@@H](O)c1ccccc1
InChIKey: MAKKYIXPCPJUFC-MTHXSQLBSA-N
Target: Alpha-mannosidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16706
Assay: Inhibition of human golgi alpha mannosidase 2
Measurement: Ki = 7770 nM (pChEMBL 5.110000133514404)
Descriptors: MW 328.41, ALogP 0.74, HBA 5, HBD 5, PSA 84.75, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(S)N(Cc3ccccc3)C(=O)C[C@@H]12
InChIKey: WLMUGDGQTTUWEC-FJYGSUJZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of CCK binding to Cos-7 cells expressing human cholecystokinin 1 receptor
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 577.75, ALogP 4.2, HBA 6, HBD 4, PSA 106.77, QED 0.32
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=O)N(c3cccc4ccccc34)C(=O)C[C@@H]12
InChIKey: ZILYTDLSNXITMI-XQFUHLNNSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 specific binding to cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 595.7, ALogP 5.26, HBA 5, HBD 3, PSA 123.84, QED 0.28
Compound (SMILES): Oc1nc2ccccc2c2nn(-c3ccccc3Cl)cc12
InChIKey: SOCZDGNLSOOGLD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells; (n=3 - 6)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 295.73, ALogP 3.93, HBA 4, HBD 1, PSA 50.94, QED 0.58
Compound (SMILES): CN1CCN(CCCOc2ccccc2Nc2nc(C#N)nc3c2ncn3C2CCCC2)CC1
InChIKey: VWGLHPDSAYQVRM-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human cathepsin K by using Z-Phe-Arg-AMC as synthetic substrate
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 460.59, ALogP 3.57, HBA 9, HBD 1, PSA 95.13, QED 0.51
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1
InChIKey: CBAKPPAEHFOGJA-UMSFTDKQSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibition of PTPalpha (unknown origin)
Measurement: IC50 = 33700 nM (pChEMBL 4.46999979019165)
Descriptors: MW 524.62, ALogP 8.43, HBA 3, HBD 1, PSA 59.67, QED 0.21
Compound (SMILES): CC1=C(CCCCC(=O)NCCC#N)C(=O)c2ccccc2C1=O
InChIKey: TUTOGQXXTPQLAF-UHFFFAOYSA-N
Target: Glutathione reductase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: O15770
Assay: Inhibitory concentration against Plasmodium falciparum glutathione reductase
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 324.38, ALogP 2.97, HBA 4, HBD 1, PSA 87.03, QED 0.78
Compound (SMILES): Cc1cc(C)n2nc(-c3ccccc3)c(-c3ccccc3)c2n1
InChIKey: IJLMEETWUJLCHW-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 299.38, ALogP 4.68, HBA 3, HBD 0, PSA 30.19, QED 0.54
Compound (SMILES): C=C1C(=O)O[C@@H]2/C=C(/CO)C3=CC(=O)[C@@](C)(C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12)O3
InChIKey: BMVJFNLJSZHNNS-BVPXTQGSSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 2387.81 nM (pChEMBL 5.619999885559082)
Descriptors: MW 374.39, ALogP 1.53, HBA 7, HBD 1, PSA 99.13, QED 0.59
Compound (SMILES): O=C(NC1c2ccccc2C[C@H]1O)[C@H](O)C[C@@H](O)[C@@H](Oc1ccccc1)C(=O)NC1c2ccccc2C[C@@H]1O
InChIKey: FKMNQBOIFQLSQU-ZJNYEDAQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for human immunodeficiency virus type 1 protease
Measurement: Kd = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 532.59, ALogP 1.09, HBA 7, HBD 6, PSA 148.35, QED 0.24
Compound (SMILES): CCC/C(=C(\c1ccccc1)c1ccc(S(C)(=O)=O)cc1)c1ccccc1
InChIKey: NNRYGGFTEVJTIV-VHXPQNKSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibition of ovine prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.52, ALogP 5.85, HBA 2, HBD 0, PSA 34.14, QED 0.51
Compound (SMILES): CCCC/C(=C(\c1ccccc1)c1ccc(S(C)(=O)=O)cc1)c1ccccc1
InChIKey: STGWPHUHCYHBDP-IZHYLOQSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibition of ovine prostaglandin G/H synthase 1
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 390.55, ALogP 6.24, HBA 2, HBD 0, PSA 34.14, QED 0.45
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(CCO)cc1N
InChIKey: OFFZXSBVSKRSFL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro inhibition of [3H]citalopram binding to human serotonin transporter expressed in human HEK293 cells
Measurement: Ki = 50.58 nM (pChEMBL 7.300000190734863)
Descriptors: MW 302.44, ALogP 3.02, HBA 4, HBD 2, PSA 49.49, QED 0.81
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(CCF)cc1N
InChIKey: LOONKLFFRKQSJD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro inhibition of [3H]citalopram binding to human serotonin transporter expressed in human HEK293 cells
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 304.43, ALogP 3.99, HBA 3, HBD 1, PSA 29.26, QED 0.82
Compound (SMILES): CNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1
InChIKey: KRRWEDJIVLDJJK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibitory concentration against activity of Hsp90 was determined by fluorescence polarization (FP) assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 373.8, ALogP 3.18, HBA 5, HBD 4, PSA 107.47, QED 0.56
Compound (SMILES): CCc1ccc(-n2cc3c(O)nc4ccccc4c3n2)cc1
InChIKey: OPFOVCZHKRQWQG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells; (n=3 - 6)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 289.34, ALogP 3.84, HBA 4, HBD 1, PSA 50.94, QED 0.61
Compound (SMILES): Oc1ccc(-c2nn3c(C(F)(F)F)cc(C(F)(F)F)nc3c2-c2ccc(O)cc2)cc1
InChIKey: VEKHAWLAUFKERN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist potency at ERalpha expressed in human HEC1 cells by luciferase reporter gene assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 439.32, ALogP 5.51, HBA 5, HBD 2, PSA 70.65, QED 0.4
Compound (SMILES): CCCCCCCNC(=O)Oc1cccc2c1OCC1CCN(C)C21
InChIKey: LCLQRXYSCAZUJT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against human serum acetylcholinesterase activity
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 346.47, ALogP 4.13, HBA 4, HBD 1, PSA 50.8, QED 0.75
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C#N)cc1
InChIKey: OCJDVNYKMFSTJJ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]-Ang II from pig uterus membrane angiotensin II type 2 (AT2) receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 420.56, ALogP 4.7, HBA 6, HBD 1, PSA 96.26, QED 0.62
Compound (SMILES): CN1CCC(c2ccc(Cl)cc2)C(CI)C1
InChIKey: OCCOPDTVLJQBPD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake by the dopamine transporter from rat synaptosomal nerve endings by using [3H]DA as radioligand
Measurement: Ki = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 349.64, ALogP 3.81, HBA 1, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): COC(=O)CSCC1CN(C)CCC1c1ccc(Cl)cc1
InChIKey: IZICDKSTJHYQIZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake by the dopamine transporter from rat synaptosomal nerve endings by using [3H]DA as radioligand
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 327.88, ALogP 3.28, HBA 4, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Cl)cc1CN1C(=O)c2ccccc2C1=O)c1ccccc1O
InChIKey: UFOUABRZSDGGAZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MethoxyPEPy from human mGlu5 receptor expressed in HEK293 cell membranes after 8 hrs by micro beta scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.83, ALogP 4.09, HBA 4, HBD 2, PSA 86.71, QED 0.64
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2cnc3cccnc32)cc1
InChIKey: BCQUNHBYUCGDMW-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]-Ang II from pig uterus membrane angiotensin II type 2 (AT2) receptor
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 526.68, ALogP 5.62, HBA 8, HBD 1, PSA 103.18, QED 0.27
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2cnc3ccccc32)cc1
InChIKey: GYYMIIBRTOAMTB-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]-Ang II from pig uterus membrane angiotensin II type 2 (AT2) receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 525.7, ALogP 6.23, HBA 7, HBD 1, PSA 90.29, QED 0.25
Compound (SMILES): Cn1cccc1C(=O)C(c1ccccc1)N1CCOCC1
InChIKey: GLRWRCKFRUZWGS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration for rat Monoamine oxidase A
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 284.36, ALogP 2.28, HBA 4, HBD 0, PSA 34.47, QED 0.81
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1C(=O)c1cccc(Cl)c1
InChIKey: CQFYNDQMMIRZLC-NVXWUHKLSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibitory concentration against 17 beta hydroxysteroid dehydrogenase type 2 (type II 17-beta-HSD II)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.78, ALogP 3.54, HBA 2, HBD 0, PSA 37.38, QED 0.81
Compound (SMILES): CCNC(=O)Oc1cccc2c1OCC1CCN(C)C21
InChIKey: OZZLFEZFCLBCIV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against human serum acetylcholinesterase activity
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 276.34, ALogP 2.18, HBA 4, HBD 1, PSA 50.8, QED 0.9
Compound (SMILES): COc1cc(C2CNCCO2)c(OC)cc1Br
InChIKey: OUTZYBJUJMETRJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-HT2A serotonin receptor
Measurement: Ki = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 302.17, ALogP 2.13, HBA 4, HBD 1, PSA 39.72, QED 0.93
Compound (SMILES): COc1cc(C(O)CN)c(OC)cc1Br
InChIKey: PCSKDXWCLQXURQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-HT2A serotonin receptor
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 276.13, ALogP 1.46, HBA 4, HBD 2, PSA 64.71, QED 0.87
Compound (SMILES): COc1cc(C(CN)OC)c(OC)cc1Br
InChIKey: FYTLQNZPDWLGNU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-HT2A serotonin receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 290.16, ALogP 2.11, HBA 4, HBD 1, PSA 53.71, QED 0.9
Compound (SMILES): Cc1noc(CSCC2CN(C)CCC2c2ccc(Cl)cc2)n1
InChIKey: ZDFZEYIOEFWTFE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake by the dopamine transporter from rat synaptosomal nerve endings by using [3H]DA as radioligand
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 351.9, ALogP 4, HBA 5, HBD 0, PSA 42.16, QED 0.81
Compound (SMILES): Cc1noc(C[S+]([O-])CC2CN(C)CCC2c2ccc(Cl)cc2)n1
InChIKey: DYTIBVLSVQCIHS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake by the dopamine transporter from rat synaptosomal nerve endings by using [3H]DA as radioligand
Measurement: Ki = 1653 nM (pChEMBL 5.78000020980835)
Descriptors: MW 367.9, ALogP 3.02, HBA 5, HBD 0, PSA 65.22, QED 0.76
Compound (SMILES): COc1cc([C@@H](OC)[C@@H](C)N)c(OC)cc1Br
InChIKey: JZRYUHHXNUHBTB-KRTXAFLBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-HT2A serotonin receptor
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 304.18, ALogP 2.5, HBA 4, HBD 1, PSA 53.71, QED 0.91
Compound (SMILES): Cc1cc(-c2nncc3c(C(C)(C)C)c(OCc4ncnn4C)nn23)no1
InChIKey: QYSYOGCIDRANAR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 from human gamma-aminobutyric-acid GABA-A receptor alpha-1-beta-3-gamma-2 expressed in L(tk-) cells 
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 368.4, ALogP 2.09, HBA 10, HBD 0, PSA 109.05, QED 0.54
Compound (SMILES): CN1CCC(c2ccc(Cl)cc2)C(C[S+]([O-])CCOC(=O)c2ccccc2)C1
InChIKey: ZLQIMBGPLMNTJT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake by the dopamine transporter from rat synaptosomal nerve endings by using [3H]DA as radioligand
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 419.97, ALogP 3.98, HBA 4, HBD 0, PSA 52.6, QED 0.5
Compound (SMILES): CN1CCC(c2ccc(Cl)cc2)C(CSCC(N)=O)C1
InChIKey: PGEIIWZORYQALB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake by the dopamine transporter from rat synaptosomal nerve endings by using [3H]DA as radioligand
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 312.87, ALogP 2.59, HBA 3, HBD 1, PSA 46.33, QED 0.91
Compound (SMILES): CN1CCC(c2ccc(Cl)cc2)C(CSCC(=O)N(C)C)C1
InChIKey: OHRYFAGGXYRPNT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake by the dopamine transporter from rat synaptosomal nerve endings by using [3H]DA as radioligand
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 340.92, ALogP 3.2, HBA 3, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CC(C)NC(=O)CSCC1CN(C)CCC1c1ccc(Cl)cc1
InChIKey: GPNABXAHBDYHFE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake by the dopamine transporter from rat synaptosomal nerve endings by using [3H]DA as radioligand
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 354.95, ALogP 3.63, HBA 3, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): Cn1cccc1C(=O)C(c1ccccc1)N1CCSCC1
InChIKey: XKTIMFPAATVVSC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration for rat Monoamine oxidase A
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 300.43, ALogP 3, HBA 4, HBD 0, PSA 25.24, QED 0.81
Compound (SMILES): CCCCN(CC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NCC(N)=O)C(C)=O
InChIKey: YMPPZTQRLFBPKA-AGSXMJPOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Effective concentration against human melanocortin receptor-3 expressed in 293 HEK cells
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 918.11, ALogP -1.22, HBA 10, HBD 10, PSA 335.42, QED 0.02
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1C(=O)c1cccs1
InChIKey: MXDPIXAEDALZES-IUODEOHRSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibitory concentration against 17 beta hydroxysteroid dehydrogenase type 2 (type II 17-beta-HSD II)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.37, ALogP 2.95, HBA 3, HBD 0, PSA 37.38, QED 0.81
Compound (SMILES): CCCCCC/C(=C(\c1ccccc1)c1ccc(S(C)(=O)=O)cc1)c1ccccc1
InChIKey: PCYCJSPLWWNDPF-RQZHXJHFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibition of ovine prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.6, ALogP 7.02, HBA 2, HBD 0, PSA 34.14, QED 0.28
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccc(F)cc1
InChIKey: VIMRCXXPTSILOA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Effective concentration against metabotropic glutamate receptor 5 of human transfected into CHO cells
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 357.39, ALogP 4.93, HBA 3, HBD 1, PSA 46.92, QED 0.56
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1cccs1
InChIKey: MZMZMDCWQLMSOD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Effective concentration against metabotropic glutamate receptor 5 of human transfected into CHO cells
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 345.43, ALogP 4.85, HBA 4, HBD 1, PSA 46.92, QED 0.57
Compound (SMILES): CC(O)C(O)C1CNc2c(O)nc(N)nc2N1
InChIKey: UUJCZDAMSPXYEU-UHFFFAOYSA-N
Target: Phenylalanine-4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00439
Assay: Inhibitory concentration against human phenylalanine hydroxylase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 241.25, ALogP -1.29, HBA 8, HBD 6, PSA 136.55, QED 0.38
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)Oc1ccc(-c2ccc(-c3c(Cc4ccccc4)sc4ccccc34)cc2)cc1Br
InChIKey: AEICCHBFXCKZBF-JGCGQSQUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 619.58, ALogP 9.66, HBA 3, HBD 1, PSA 46.53, QED 0.18
Compound (SMILES): CN1CCC(c2ccc(Cl)cc2)C(C[S+]([O-])CCO)C1
InChIKey: ARKBQPITPAFYCT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake by the dopamine transporter from rat synaptosomal nerve endings by using [3H]DA as radioligand
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 315.87, ALogP 2.12, HBA 3, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccc(Cl)cc1
InChIKey: ATESSTJCVXDGTE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Effective concentration against metabotropic glutamate receptor 5 of human transfected into CHO cells
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 373.84, ALogP 5.45, HBA 3, HBD 1, PSA 46.92, QED 0.52
Compound (SMILES): COCCN(C)CCn1cnc2c(NC3CCCCC3)nc(C#N)nc21
InChIKey: DEUHRFYIQWZXMJ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human cathepsin K by using Z-Phe-Arg-AMC as synthetic substrate
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 357.46, ALogP 2.02, HBA 8, HBD 1, PSA 91.89, QED 0.77
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(I)c2)cc1N1CCNCC1
InChIKey: RAVLHYAEBDDJHM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity for human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 473.34, ALogP 2.51, HBA 5, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): COc1ccc2c(c1)c(CCN)cn2S(=O)(=O)c1cccc2ccccc12
InChIKey: QNGIQLPLZBPQKM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity for human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 380.47, ALogP 3.54, HBA 5, HBD 1, PSA 74.32, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C(S)/N=C2/C=CC(=C3c4ccc(O)cc4Oc4cc(O)ccc43)C(C(=O)O)=C2)c(F)c1
InChIKey: PCNBXMWANQFPCP-YNFMAFFXSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant against human (cloned) isozyme (hCA I) by the CO2 hydration method
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 579.59, ALogP 4.43, HBA 7, HBD 5, PSA 171.87, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C(S)/N=C2/C=CC(=C3c4ccc(O)cc4Oc4cc(O)ccc43)C(C(=O)O)=C2)c(Cl)c1
InChIKey: DPSINWNJHRVAJQ-YNFMAFFXSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant against human (cloned) isozyme (hCA I) by the CO2 hydration method
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 596.04, ALogP 4.95, HBA 7, HBD 5, PSA 171.87, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C(S)/N=C2/C=CC(=C3c4ccc(O)cc4Oc4cc(O)ccc43)C(C(=O)O)=C2)c(Br)c1
InChIKey: RNEIJPBKEIMGFG-YNFMAFFXSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant against human (cloned) isozyme (hCA I) by the CO2 hydration method
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 640.49, ALogP 5.05, HBA 7, HBD 5, PSA 171.87, QED 0.12
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C(S)/N=C2/C=CC(=C3c4ccc(O)cc4Oc4cc(O)ccc43)C(C(=O)O)=C2)c(I)c1
InChIKey: GQBNOTUAGXTHEX-YNFMAFFXSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant against human (cloned) isozyme (hCA I) by the CO2 hydration method
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 687.49, ALogP 4.9, HBA 7, HBD 5, PSA 171.87, QED 0.09
Compound (SMILES): NS(=O)(=O)c1cccc(N/C(S)=N\c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)c1
InChIKey: XNUOPSCVQIFTCQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant against human (cloned) isozyme (hCA I) by the CO2 hydration method
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 561.6, ALogP 4.65, HBA 7, HBD 5, PSA 172.29, QED 0.09
Compound (SMILES): CC(C)NC1=NS(=O)(=O)c2cc(Cl)c(Cl)cc2N1
InChIKey: IYXFBLABOZUIDN-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q09429
Assay: Activation of SUR1 in rat pancreatic islets assessed as inhibition of glucose-induced insulin secretion
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 308.19, ALogP 2.46, HBA 4, HBD 2, PSA 70.56, QED 0.84
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2C)cc1
InChIKey: JOGMGDBIBSPFDB-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]-Ang II from pig uterus membrane angiotensin II type 2 (AT2) receptor
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 489.66, ALogP 5.38, HBA 7, HBD 1, PSA 90.29, QED 0.39
Compound (SMILES): COCCSCC1CN(C)CCC1c1ccc(Cl)cc1
InChIKey: SMAZEWZYKHXETB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake by the dopamine transporter from rat synaptosomal nerve endings by using [3H]DA as radioligand
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 313.89, ALogP 3.75, HBA 3, HBD 0, PSA 12.47, QED 0.74