lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)NO)[C@@H]1Cc2ccccc2CN1
InChIKey: YVNFLUFRFLJPLV-QJHJCNPRSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase N using L-Leu-p-nitroanilide substrate
Measurement: IC50 = 9390 nM (pChEMBL 5.03000020980835)
Descriptors: MW 355.39, ALogP 0.64, HBA 5, HBD 5, PSA 110.69, QED 0.4
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NO.Cl
InChIKey: MYZRDRSDEKMTIX-QNTKWALQSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase N using L-Leu-p-nitroanilide substrate
Measurement: IC50 = 8770 nM (pChEMBL 5.059999942779541)
Descriptors: MW 323.42, ALogP 0.44, HBA 5, HBD 4, PSA 90.46, QED 0.45
Compound (SMILES): Cl.O=C(N[C@@H](CO)C(=O)NO)[C@@H]1Cc2ccccc2CN1
InChIKey: NEFNVBJDJYHLFF-ACMTZBLWSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase N using L-Leu-p-nitroanilide substrate
Measurement: IC50 = 40190 nM (pChEMBL 4.400000095367432)
Descriptors: MW 279.3, ALogP -1.32, HBA 5, HBD 5, PSA 110.69, QED 0.35
Compound (SMILES): Cl.O=C(NCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NO)OCc1ccccc1
InChIKey: WYTHILGBISHRTD-FKLPMGAJSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase N using L-Leu-p-nitroanilide substrate
Measurement: IC50 = 15870 nM (pChEMBL 4.800000190734863)
Descriptors: MW 440.5, ALogP 1.4, HBA 6, HBD 5, PSA 128.79, QED 0.23
Compound (SMILES): Cl.O=C(N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)NO)[C@@H]1Cc2ccccc2CN1
InChIKey: ZNSRQMMSSQOJME-HLRBRJAUSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase N using L-Leu-p-nitroanilide substrate
Measurement: IC50 = 43440 nM (pChEMBL 4.360000133514404)
Descriptors: MW 378.43, ALogP 1.42, HBA 4, HBD 5, PSA 106.25, QED 0.34
Compound (SMILES): Cc1cc2ncc(S(=O)(=O)c3ccccc3)c(-c3ccccc3)n2n1
InChIKey: OJYVHWRDOUWIMS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged Aurora A kinase expressed in insect cells assessed as inhibition of [33P]gamma-ATP incorporation in substrate after 60 mins by scintillation counting
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 349.42, ALogP 3.54, HBA 5, HBD 0, PSA 64.33, QED 0.57
Compound (SMILES): O=S(=O)(c1ccccc1)c1cnc2cc(-c3ccccc3)nn2c1-c1ccccc1
InChIKey: KHPCUWVZYLONPS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged Aurora A kinase expressed in insect cells assessed as inhibition of [33P]gamma-ATP incorporation in substrate after 60 mins by scintillation counting
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 411.49, ALogP 4.9, HBA 5, HBD 0, PSA 64.33, QED 0.42
Compound (SMILES): COc1ccc(-c2cc3ncc(S(=O)(=O)c4ccccc4)c(-c4ccccc4)n3n2)cc1
InChIKey: FMLDHDYWNJCYNU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged Aurora A kinase expressed in insect cells assessed as inhibition of [33P]gamma-ATP incorporation in substrate after 60 mins by scintillation counting
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 441.51, ALogP 4.9, HBA 6, HBD 0, PSA 73.56, QED 0.39
Compound (SMILES): O=S(=O)(c1ccccc1)c1cnc2cc(-c3ccc(Cl)cc3)nn2c1-c1ccccc1
InChIKey: SKQLCILBFWYXCB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged Aurora A kinase expressed in insect cells assessed as inhibition of [33P]gamma-ATP incorporation in substrate after 60 mins by scintillation counting
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 445.93, ALogP 5.55, HBA 5, HBD 0, PSA 64.33, QED 0.36
Compound (SMILES): O=S(=O)(c1ccccc1)c1cnc2c(Br)c(-c3ccccc3)nn2c1-c1ccccc1
InChIKey: VMIRZJYJPSMZDJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged Aurora A kinase expressed in insect cells assessed as inhibition of [33P]gamma-ATP incorporation in substrate after 60 mins by scintillation counting
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 490.38, ALogP 5.66, HBA 5, HBD 0, PSA 64.33, QED 0.33
Compound (SMILES): O=S(=O)(c1ccccc1)c1cnc2ncnn2c1-c1ccccc1
InChIKey: YLDJFJCEJAPZPO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged Aurora A kinase expressed in insect cells assessed as inhibition of [33P]gamma-ATP incorporation in substrate after 60 mins by scintillation counting
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 336.38, ALogP 2.62, HBA 6, HBD 0, PSA 77.22, QED 0.57
Compound (SMILES): O=S(=O)(c1ccccc1)c1cnc2ncnn2c1-c1ccc(Cl)cc1
InChIKey: FFZVHEXYFHQWGM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged Aurora A kinase expressed in insect cells assessed as inhibition of [33P]gamma-ATP incorporation in substrate after 60 mins by scintillation counting
Measurement: IC50 = 9238 nM (pChEMBL 5.03000020980835)
Descriptors: MW 370.82, ALogP 3.28, HBA 6, HBD 0, PSA 77.22, QED 0.55
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(C)ccc1OC)CC2.Cl
InChIKey: QGIRBRQZXNDNKQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma 1 receptor in guinea pig brain after 30 mins by radioligand binding assay
Measurement: Ki = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 412.53, ALogP 3.59, HBA 5, HBD 1, PSA 60.03, QED 0.64
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCC1CCCc3c(OC)cccc31)CC2.Cl
InChIKey: LIXLPYNHHGNXTN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma 1 receptor in guinea pig brain after 30 mins by radioligand binding assay
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 395.54, ALogP 4.97, HBA 4, HBD 0, PSA 30.93, QED 0.66
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCNC(=O)c1cc(C)ccc1OC)CC2.Cl
InChIKey: JRSQTBVQWYGFLF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma 1 receptor in guinea pig brain after 30 mins by radioligand binding assay
Measurement: Ki = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 398.5, ALogP 3.2, HBA 5, HBD 1, PSA 60.03, QED 0.69
Compound (SMILES): COc1ccc(C)cc1C(=O)NCCCN1CCN(C2CCCCC2)CC1.Cl
InChIKey: WIFLFVHLAKBQLQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma 1 receptor in guinea pig brain after 30 mins by radioligand binding assay
Measurement: Ki = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 373.54, ALogP 3.07, HBA 4, HBD 1, PSA 44.81, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCNC(=O)c1cc(Br)cc(OC)c1OC)CC2.Cl
InChIKey: ODVFNPXIVLGZHR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma 1 receptor in guinea pig brain after 30 mins by radioligand binding assay
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 493.4, ALogP 3.66, HBA 6, HBD 1, PSA 69.26, QED 0.54
Compound (SMILES): COc1cc(Br)cc(C(=O)NCCCN2CCN(C3CCCCC3)CC2)c1OC.Cl
InChIKey: FRQQHFOITBZXID-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma 1 receptor in guinea pig brain after 30 mins by radioligand binding assay
Measurement: Ki = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 468.44, ALogP 3.54, HBA 5, HBD 1, PSA 54.04, QED 0.59
Compound (SMILES): COc1cc(Br)c(C(=O)NCCCN2CCc3cc(OC)c(OC)cc3C2)cc1OC.Cl
InChIKey: RBPOQMGVNSUSRB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma 1 receptor in guinea pig brain after 30 mins by radioligand binding assay
Measurement: Ki = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 493.4, ALogP 3.66, HBA 6, HBD 1, PSA 69.26, QED 0.54
Compound (SMILES): COc1cc(Br)c(C(=O)NCCCN2CCN(C3CCCCC3)CC2)cc1OC.Cl
InChIKey: WPCMMMRKUBIHTG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma 1 receptor in guinea pig brain after 30 mins by radioligand binding assay
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 468.44, ALogP 3.54, HBA 5, HBD 1, PSA 54.04, QED 0.59
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCNC(=O)C1CCCc3c(OC)cccc31)CC2.Cl
InChIKey: HXXWEHVZVNILMR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma 1 receptor in guinea pig brain after 30 mins by radioligand binding assay
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 438.57, ALogP 3.7, HBA 5, HBD 1, PSA 60.03, QED 0.64
Compound (SMILES): COc1cccc2c1CCCC2C(=O)NCCCN1CCN(C2CCCCC2)CC1.Cl
InChIKey: RFLYRMGWUUGSBT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma 1 receptor in guinea pig brain after 30 mins by radioligand binding assay
Measurement: Ki = 35.1 nM (pChEMBL 7.460000038146973)
Descriptors: MW 413.61, ALogP 3.57, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCN1CCc3ccccc3C1=O)CC2.Cl
InChIKey: GUDQKYOQRDDURP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma 1 receptor in guinea pig brain after 30 mins by radioligand binding assay
Measurement: Ki = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 380.49, ALogP 3.15, HBA 4, HBD 0, PSA 42.01, QED 0.77
Compound (SMILES): Cl.O=C1c2ccccc2CCN1CCCN1CCN(C2CCCCC2)CC1
InChIKey: CHZYWAVRXSWMSZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma 1 receptor in guinea pig brain after 30 mins by radioligand binding assay
Measurement: Ki = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 355.53, ALogP 3.03, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): c1ccc(Nc2nc(-c3cn[nH]c3)cs2)nc1
InChIKey: WIILZWDTWZFGNO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 243.3, ALogP 2.67, HBA 5, HBD 2, PSA 66.49, QED 0.74
Compound (SMILES): Cc1sc(Nc2ccccn2)nc1-c1cn[nH]c1
InChIKey: GNTYTRMYRRTNNR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 257.32, ALogP 2.98, HBA 5, HBD 2, PSA 66.49, QED 0.76
Compound (SMILES): Cc1n[nH]cc1-c1csc(Nc2ccccn2)n1
InChIKey: YDOWIMXOKOTLRG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 257.32, ALogP 2.98, HBA 5, HBD 2, PSA 66.49, QED 0.76
Compound (SMILES): Cc1[nH]ncc1-c1nc(Nc2ccccn2)sc1C
InChIKey: SRPGAFOTMPKSDP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 271.35, ALogP 3.29, HBA 5, HBD 2, PSA 66.49, QED 0.77
Compound (SMILES): Cc1cc(C)cc(-n2ncc3c(N4CCCC(C)C4)ncnc32)c1
InChIKey: NZUXOOCZCZKXSR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 321.43, ALogP 3.67, HBA 5, HBD 0, PSA 46.84, QED 0.72
Compound (SMILES): c1ccc(Nc2nc3c(s2)CCc2n[nH]cc2-3)nc1
InChIKey: MIOXQGMSPSEKCA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 269.33, ALogP 2.77, HBA 5, HBD 2, PSA 66.49, QED 0.75
Compound (SMILES): c1cncc(Nc2nc3c(s2)CCc2n[nH]cc2-3)c1
InChIKey: YLMCUXMPYWJRLT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.33, ALogP 2.77, HBA 5, HBD 2, PSA 66.49, QED 0.75
Compound (SMILES): c1cc(Nc2nc3c(s2)CCc2n[nH]cc2-3)ccn1
InChIKey: FWQQWRMZPAVZRS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.33, ALogP 2.77, HBA 5, HBD 2, PSA 66.49, QED 0.75
Compound (SMILES): c1ccc(Nc2nc3c(s2)CCc2n[nH]cc2-3)cc1
InChIKey: SOZYFGBGAZBIQO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 268.35, ALogP 3.38, HBA 4, HBD 2, PSA 53.6, QED 0.75
Compound (SMILES): c1cnc(Nc2nc3c(s2)CCc2n[nH]cc2-3)nc1
InChIKey: DYTOOFWBTYQIBR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 270.32, ALogP 2.17, HBA 6, HBD 2, PSA 79.38, QED 0.75
Compound (SMILES): Cc1ccnc(Nc2nc3c(s2)CCc2n[nH]cc2-3)c1
InChIKey: QVXRVZDGANBLSG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.36, ALogP 3.08, HBA 5, HBD 2, PSA 66.49, QED 0.76
Compound (SMILES): Cc1ccc(Nc2nc3c(s2)CCc2n[nH]cc2-3)nc1
InChIKey: JZQMRRNRLNOLIP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.36, ALogP 3.08, HBA 5, HBD 2, PSA 66.49, QED 0.76
Compound (SMILES): Cc1cccc(Nc2nc3c(s2)CCc2n[nH]cc2-3)n1
InChIKey: XVAGDGYSYFRXHH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 283.36, ALogP 3.08, HBA 5, HBD 2, PSA 66.49, QED 0.76
Compound (SMILES): Cc1cc(C)nc(Nc2nc3c(s2)CCc2n[nH]cc2-3)c1
InChIKey: MOSHYIZCRFOVQT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.39, ALogP 3.39, HBA 5, HBD 2, PSA 66.49, QED 0.76
Compound (SMILES): c1ccc(Nc2nc3c(s2)CCCc2n[nH]cc2-3)nc1
InChIKey: DBISXWCOHGUFSF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 283.36, ALogP 3.16, HBA 5, HBD 2, PSA 66.49, QED 0.76
Compound (SMILES): c1cncc(Nc2nc3c(s2)CCCc2n[nH]cc2-3)c1
InChIKey: RZBNNZQLMKBBNX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.36, ALogP 3.16, HBA 5, HBD 2, PSA 66.49, QED 0.76
Compound (SMILES): c1cc(Nc2nc3c(s2)CCCc2n[nH]cc2-3)ncn1
InChIKey: NGZOBRYWWQNTCK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 284.35, ALogP 2.56, HBA 6, HBD 2, PSA 79.38, QED 0.76
Compound (SMILES): c1cnc(Nc2nc3c(s2)CCCc2n[nH]cc2-3)cn1
InChIKey: UAZAFDBTOFCZMD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.35, ALogP 2.56, HBA 6, HBD 2, PSA 79.38, QED 0.76
Compound (SMILES): c1cnc(Nc2nc3c(s2)CCCc2n[nH]cc2-3)nc1
InChIKey: HYJWPTWQMAYKAM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 284.35, ALogP 2.56, HBA 6, HBD 2, PSA 79.38, QED 0.76
Compound (SMILES): c1cc(Nc2nc3c(s2)CCCc2n[nH]cc2-3)n[nH]1
InChIKey: MEAAZOQWXGTOJX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 272.34, ALogP 2.49, HBA 5, HBD 3, PSA 82.28, QED 0.67
Compound (SMILES): Cc1cc(Nc2nc3c(s2)CCCc2n[nH]cc2-3)n[nH]1
InChIKey: GJMAJJZUVKDXAJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 286.36, ALogP 2.8, HBA 5, HBD 3, PSA 82.28, QED 0.68
Compound (SMILES): Cn1ccc(Nc2nc3c(s2)CCCc2n[nH]cc2-3)n1
InChIKey: DHEKTOPEFWQDPU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 286.36, ALogP 2.5, HBA 6, HBD 2, PSA 71.42, QED 0.76
Compound (SMILES): c1csc(Nc2nc3c(s2)CCCc2n[nH]cc2-3)n1
InChIKey: WHBLDZJCHZAMKR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.39, ALogP 3.22, HBA 6, HBD 2, PSA 66.49, QED 0.76
Compound (SMILES): CCN(CC)C(=O)c1nc(-c2ccccc2)no1
InChIKey: ADKYSSXYDVPWKE-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 245.28, ALogP 2.22, HBA 4, HBD 0, PSA 59.23, QED 0.83
Compound (SMILES): CCCN(CCC)C(=O)c1nc(-c2ccccc2)no1
InChIKey: AOXONTPPUKRNJF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 273.34, ALogP 3, HBA 4, HBD 0, PSA 59.23, QED 0.81
Compound (SMILES): CCCCN(CCCC)C(=O)c1nc(-c2ccccc2)no1
InChIKey: ZWPXOOPRMJRRLA-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 772 nM (pChEMBL 6.110000133514404)
Descriptors: MW 301.39, ALogP 3.78, HBA 4, HBD 0, PSA 59.23, QED 0.74
Compound (SMILES): CCCCCN(CCCCC)C(=O)c1nc(-c2ccccc2)no1
InChIKey: HIPHOFADNGEPRN-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 914 nM (pChEMBL 6.039999961853027)
Descriptors: MW 329.44, ALogP 4.56, HBA 4, HBD 0, PSA 59.23, QED 0.6
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)c1nc(-c2ccccc2)no1
InChIKey: SACWKEYRAIGMGC-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 4193 nM (pChEMBL 5.380000114440918)
Descriptors: MW 357.5, ALogP 5.34, HBA 4, HBD 0, PSA 59.23, QED 0.48
Compound (SMILES): CCN(Cc1ccccc1)C(=O)c1nc(-c2ccccc2)no1
InChIKey: GAZQDKWHYREQGG-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 4873 nM (pChEMBL 5.309999942779541)
Descriptors: MW 307.35, ALogP 3.4, HBA 4, HBD 0, PSA 59.23, QED 0.72
Compound (SMILES): CCCCN(C)C(=O)c1nc(-c2ccccc2)no1
InChIKey: FOGQVOHIHFDFFL-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 259.31, ALogP 2.61, HBA 4, HBD 0, PSA 59.23, QED 0.83
Compound (SMILES): CCN(CC)C(=O)c1coc(-c2ccccc2)n1
InChIKey: AINHOZUXQMZRKX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 244.29, ALogP 2.82, HBA 3, HBD 0, PSA 46.34, QED 0.83
Compound (SMILES): CCCN(CCC)C(=O)c1coc(-c2ccccc2)n1
InChIKey: GJZZBNXBSWXNPY-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 272.35, ALogP 3.6, HBA 3, HBD 0, PSA 46.34, QED 0.81
Compound (SMILES): CCCCN(CCCC)C(=O)c1coc(-c2ccccc2)n1
InChIKey: TYTFYIZHTHBAMF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 3462 nM (pChEMBL 5.460000038146973)
Descriptors: MW 300.4, ALogP 4.38, HBA 3, HBD 0, PSA 46.34, QED 0.73
Compound (SMILES): CCCCCN(CCCCC)C(=O)c1coc(-c2ccccc2)n1
InChIKey: NSJCPYMFWNFMHI-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 328.46, ALogP 5.16, HBA 3, HBD 0, PSA 46.34, QED 0.57
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)c1coc(-c2ccccc2)n1
InChIKey: IRHKSTVAAQYZHQ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 4601 nM (pChEMBL 5.340000152587891)
Descriptors: MW 356.51, ALogP 5.94, HBA 3, HBD 0, PSA 46.34, QED 0.44
Compound (SMILES): CCN(Cc1ccccc1)C(=O)c1coc(-c2ccccc2)n1
InChIKey: GSPORZKZYBYOEA-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 5487 nM (pChEMBL 5.260000228881836)
Descriptors: MW 306.36, ALogP 4, HBA 3, HBD 0, PSA 46.34, QED 0.72
Compound (SMILES): CCCCN(C)C(=O)c1coc(-c2ccccc2)n1
InChIKey: WOYCYPJRNHFSBY-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 258.32, ALogP 3.21, HBA 3, HBD 0, PSA 46.34, QED 0.83
Compound (SMILES): CCCN(CCC)C(=O)c1cc(-c2ccccc2)no1
InChIKey: NNFKAJSQQGOVFJ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 272.35, ALogP 3.6, HBA 3, HBD 0, PSA 46.34, QED 0.81
Compound (SMILES): CCCCN(CCCC)C(=O)c1cc(-c2ccccc2)no1
InChIKey: OALJCTDQPHKHKT-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 300.4, ALogP 4.38, HBA 3, HBD 0, PSA 46.34, QED 0.73
Compound (SMILES): CCCCCN(CCCCC)C(=O)c1cc(-c2ccccc2)no1
InChIKey: BIKKIFJQWFNADP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 328.46, ALogP 5.16, HBA 3, HBD 0, PSA 46.34, QED 0.57
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)c1cc(-c2ccccc2)no1
InChIKey: ZPOYTIYRBNBTDL-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 356.51, ALogP 5.94, HBA 3, HBD 0, PSA 46.34, QED 0.44
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)c1cc(-c2ccc(C)cc2)no1
InChIKey: KLZUZKCYWKFCBX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 370.54, ALogP 6.25, HBA 3, HBD 0, PSA 46.34, QED 0.41
Compound (SMILES): CCCN(CCC)C(=O)c1cc(-c2ccccc2)on1
InChIKey: HHSCIUYWUTWXIX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 272.35, ALogP 3.6, HBA 3, HBD 0, PSA 46.34, QED 0.81
Compound (SMILES): CCCCN(CCCC)C(=O)c1cc(-c2ccccc2)on1
InChIKey: YVITYLWSXLZEKD-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 300.4, ALogP 4.38, HBA 3, HBD 0, PSA 46.34, QED 0.73
Compound (SMILES): CCCCCN(CCCCC)C(=O)c1cc(-c2ccccc2)on1
InChIKey: VWCNTMRMMCMZRA-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 328.46, ALogP 5.16, HBA 3, HBD 0, PSA 46.34, QED 0.57
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)c1cc(-c2ccccc2)on1
InChIKey: IOYKDQOGJUGAMK-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 356.51, ALogP 5.94, HBA 3, HBD 0, PSA 46.34, QED 0.44
Compound (SMILES): CCCN(CCC)C(=O)c1cc(-c2ccc(Cl)cc2)on1
InChIKey: XOFGJPXGMVEUPK-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 306.79, ALogP 4.26, HBA 3, HBD 0, PSA 46.34, QED 0.8
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)c1cc(-c2ccc(Cl)cc2)on1
InChIKey: MEOORIBELGWHJU-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 390.96, ALogP 6.6, HBA 3, HBD 0, PSA 46.34, QED 0.38
Compound (SMILES): CCCN(CCC)C(=O)Cc1nc(-c2ccccc2)no1
InChIKey: RMUJSGJCXXCYGM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 287.36, ALogP 2.93, HBA 4, HBD 0, PSA 59.23, QED 0.79
Compound (SMILES): CCCCN(CCCC)C(=O)Cc1nc(-c2ccccc2)no1
InChIKey: STFZGJVCQCTCQJ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 315.42, ALogP 3.71, HBA 4, HBD 0, PSA 59.23, QED 0.71
Compound (SMILES): CCCCCN(CCCCC)C(=O)Cc1nc(-c2ccccc2)no1
InChIKey: ZEBNJQAFEJZDGB-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 343.47, ALogP 4.49, HBA 4, HBD 0, PSA 59.23, QED 0.56
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)Cc1nc(-c2ccccc2)no1
InChIKey: GYUKBLRCSXOEGQ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 371.53, ALogP 5.27, HBA 4, HBD 0, PSA 59.23, QED 0.45
Compound (SMILES): CCCN(CCC)C(=O)Cc1nc(-c2ccc(Cl)cc2)no1
InChIKey: HGNBNZPVGCEQKO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 321.81, ALogP 3.58, HBA 4, HBD 0, PSA 59.23, QED 0.78
Compound (SMILES): CCCCN(CCCC)C(=O)Cc1nc(-c2ccc(Cl)cc2)no1
InChIKey: IQXAELMGXYMGIT-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 349.86, ALogP 4.36, HBA 4, HBD 0, PSA 59.23, QED 0.67
Compound (SMILES): CCCCCN(CCCCC)C(=O)Cc1nc(-c2ccc(Cl)cc2)no1
InChIKey: WAXDWTXNDLCGQH-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 377.92, ALogP 5.14, HBA 4, HBD 0, PSA 59.23, QED 0.51
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)Cc1nc(-c2ccc(Cl)cc2)no1
InChIKey: AASGFFTVAMCPGA-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 405.97, ALogP 5.92, HBA 4, HBD 0, PSA 59.23, QED 0.39
Compound (SMILES): CCCN(CCC)C(=O)Cc1coc(-c2ccccc2)n1
InChIKey: CNDAPAHXLHVZIY-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 1698 nM (pChEMBL 5.769999980926514)
Descriptors: MW 286.38, ALogP 3.53, HBA 3, HBD 0, PSA 46.34, QED 0.78
Compound (SMILES): CCCCN(CCCC)C(=O)Cc1coc(-c2ccccc2)n1
InChIKey: IRRRXJSTJQYUER-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 314.43, ALogP 4.31, HBA 3, HBD 0, PSA 46.34, QED 0.69
Compound (SMILES): CCCCCN(CCCCC)C(=O)Cc1coc(-c2ccccc2)n1
InChIKey: FZXHPBZLKLRZJV-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 342.48, ALogP 5.09, HBA 3, HBD 0, PSA 46.34, QED 0.53
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)Cc1coc(-c2ccccc2)n1
InChIKey: VOBKYGVCQDOCJT-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 370.54, ALogP 5.87, HBA 3, HBD 0, PSA 46.34, QED 0.41
Compound (SMILES): CCCN(CCC)C(=O)Cc1coc(-c2ccc(Cl)cc2)n1
InChIKey: DREREPLVXRTDOJ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 942 nM (pChEMBL 6.03000020980835)
Descriptors: MW 320.82, ALogP 4.19, HBA 3, HBD 0, PSA 46.34, QED 0.77
Compound (SMILES): CCCCN(CCCC)C(=O)Cc1coc(-c2ccc(Cl)cc2)n1
InChIKey: AUPIHYRJFSIVGH-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 348.87, ALogP 4.97, HBA 3, HBD 0, PSA 46.34, QED 0.64
Compound (SMILES): CCCCCN(CCCCC)C(=O)Cc1coc(-c2ccc(Cl)cc2)n1
InChIKey: JMKYMBKTYWUDTK-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 376.93, ALogP 5.75, HBA 3, HBD 0, PSA 46.34, QED 0.47
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)Cc1coc(-c2ccc(Cl)cc2)n1
InChIKey: JAGMQEAZRDESFR-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 704 nM (pChEMBL 6.150000095367432)
Descriptors: MW 404.98, ALogP 6.53, HBA 3, HBD 0, PSA 46.34, QED 0.36
Compound (SMILES): CCCN(CCC)C(=O)Cc1coc(-c2ccc(F)cc2)n1
InChIKey: VDQAYDRKVZWLLE-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 304.36, ALogP 3.67, HBA 3, HBD 0, PSA 46.34, QED 0.78
Compound (SMILES): CCCCN(CCCC)C(=O)Cc1coc(-c2ccc(F)cc2)n1
InChIKey: IOKSVKVAHZMDRB-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 332.42, ALogP 4.45, HBA 3, HBD 0, PSA 46.34, QED 0.68
Compound (SMILES): CCCCCN(CCCCC)C(=O)Cc1coc(-c2ccc(F)cc2)n1
InChIKey: OIVCQJPVWSEBEA-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 360.47, ALogP 5.23, HBA 3, HBD 0, PSA 46.34, QED 0.52
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)Cc1coc(-c2ccc(F)cc2)n1
InChIKey: OWBLXDQHXWMUME-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 388.53, ALogP 6.01, HBA 3, HBD 0, PSA 46.34, QED 0.39
Compound (SMILES): CCCN(CCC)C(=O)Cc1coc(-c2ccc(C)cc2)n1
InChIKey: IGGZWGIGFLRBMX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 300.4, ALogP 3.84, HBA 3, HBD 0, PSA 46.34, QED 0.78
Compound (SMILES): CCCCN(CCCC)C(=O)Cc1coc(-c2ccc(C)cc2)n1
InChIKey: OVBFIZDMAHBVQH-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 328.46, ALogP 4.62, HBA 3, HBD 0, PSA 46.34, QED 0.67
Compound (SMILES): CCCCCN(CCCCC)C(=O)Cc1coc(-c2ccc(C)cc2)n1
InChIKey: JURLXJWDXWENNH-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 356.51, ALogP 5.4, HBA 3, HBD 0, PSA 46.34, QED 0.51
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)Cc1coc(-c2ccc(C)cc2)n1
InChIKey: UFEXXBCJGLENTI-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 877 nM (pChEMBL 6.059999942779541)
Descriptors: MW 384.56, ALogP 6.18, HBA 3, HBD 0, PSA 46.34, QED 0.39
Compound (SMILES): CCCCCN(CCCCC)C(=O)Cc1cc(-c2ccccc2)no1
InChIKey: YCMKHVBGZOIYLM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 342.48, ALogP 5.09, HBA 3, HBD 0, PSA 46.34, QED 0.53
Compound (SMILES): CCCCCN(CCCCC)C(=O)Cc1cc(-c2ccccc2)on1
InChIKey: NEUFNGGUDGNSMD-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 342.48, ALogP 5.09, HBA 3, HBD 0, PSA 46.34, QED 0.53
Compound (SMILES): CC1(C)COC(=O)C1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: WAWZJZKIQMEZRU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor by cell based assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 299.25, ALogP 2.91, HBA 4, HBD 0, PSA 59.32, QED 0.79
Compound (SMILES): CC1(C)COC(=O)[C@@H]1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: WAWZJZKIQMEZRU-NSHDSACASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor by cell based assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 299.25, ALogP 2.91, HBA 4, HBD 0, PSA 59.32, QED 0.79
Compound (SMILES): CC1(C)COC(=O)[C@H]1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: WAWZJZKIQMEZRU-LLVKDONJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor by cell based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 299.25, ALogP 2.91, HBA 4, HBD 0, PSA 59.32, QED 0.79
Compound (SMILES): CC1(C)CNC(=O)C1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: DHXKQLDYKJLADA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor by cell based assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 298.26, ALogP 2.48, HBA 3, HBD 1, PSA 62.12, QED 0.91
Compound (SMILES): CN1CC(C)(C)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIKey: LDFFTZBSTVKWBF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 312.29, ALogP 2.82, HBA 3, HBD 0, PSA 53.33, QED 0.84
Compound (SMILES): CCN1CC(C)(C)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIKey: HIUHLZADQOFGBE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 326.32, ALogP 3.21, HBA 3, HBD 0, PSA 53.33, QED 0.86
Compound (SMILES): CCCN1CC(C)(C)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIKey: OOGQJBOBYZUGFN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor by cell based assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 340.35, ALogP 3.6, HBA 3, HBD 0, PSA 53.33, QED 0.84
Compound (SMILES): CCCCN1CC(C)(C)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIKey: NHUDMABRWRURMN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor by cell based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 354.37, ALogP 3.99, HBA 3, HBD 0, PSA 53.33, QED 0.8
Compound (SMILES): CCCCCN1CC(C)(C)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIKey: CVKODWBVGLTEHV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 368.4, ALogP 4.38, HBA 3, HBD 0, PSA 53.33, QED 0.7
Compound (SMILES): CCCCCCN1CC(C)(C)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIKey: TYFLNJLYOYXAJD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor
Measurement: IC50 = 766 nM (pChEMBL 6.119999885559082)
Descriptors: MW 382.43, ALogP 4.77, HBA 3, HBD 0, PSA 53.33, QED 0.64
Compound (SMILES): CCCC(C)N1CC(C)(C)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIKey: ZJOZLVFAGKQOBG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor by cell based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 368.4, ALogP 4.38, HBA 3, HBD 0, PSA 53.33, QED 0.77
Compound (SMILES): CCC(C)N1CC(C)(C)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIKey: YAUSWZXCFMCMDS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor by cell based assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 354.37, ALogP 3.99, HBA 3, HBD 0, PSA 53.33, QED 0.82
Compound (SMILES): CCC(CC)CN1CC(C)(C)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIKey: XUXGANWIWZLFHB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor
Measurement: IC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 382.43, ALogP 4.63, HBA 3, HBD 0, PSA 53.33, QED 0.72
Compound (SMILES): CC(C)CCCN1CC(C)(C)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIKey: HJCCZLHKESVSRL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor
Measurement: IC50 = 802 nM (pChEMBL 6.099999904632568)
Descriptors: MW 382.43, ALogP 4.63, HBA 3, HBD 0, PSA 53.33, QED 0.72
Compound (SMILES): COCN1CC(C)(C)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIKey: IBPPCMMBIKAYOH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor
Measurement: IC50 = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 342.32, ALogP 2.8, HBA 4, HBD 0, PSA 62.56, QED 0.84
Compound (SMILES): COCCN1CC(C)(C)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIKey: ZTFWFEJGHVYQNX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 356.34, ALogP 2.84, HBA 4, HBD 0, PSA 62.56, QED 0.81
Compound (SMILES): CSCCN1CC(C)(C)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIKey: YWIBBOKVRTWVKI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 372.41, ALogP 3.56, HBA 4, HBD 0, PSA 53.33, QED 0.79
Compound (SMILES): CC1(C)CN(CCCO)C(=O)C1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: XAYJHRIULPDUAF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor
Measurement: IC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 356.34, ALogP 2.58, HBA 4, HBD 1, PSA 73.56, QED 0.88
Compound (SMILES): COC(=O)CN1CC(C)(C)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIKey: KSRYRCDROGTYRA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 370.33, ALogP 2.37, HBA 5, HBD 0, PSA 79.63, QED 0.76
Compound (SMILES): CCOC(=O)CN1CC(C)(C)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIKey: PWLJXIPRAGTAIB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 384.35, ALogP 2.76, HBA 5, HBD 0, PSA 79.63, QED 0.73
Compound (SMILES): CCNC(=O)CN1CC(C)(C)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIKey: PEYKHVFQRBURNY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor
Measurement: IC50 = 4910 nM (pChEMBL 5.309999942779541)
Descriptors: MW 383.37, ALogP 2.33, HBA 4, HBD 1, PSA 82.43, QED 0.85
Compound (SMILES): CC1(C)CN(Cc2ccccc2)C(=O)C1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: SGVUYXVVBNOJLA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor by cell based assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 388.39, ALogP 4.39, HBA 3, HBD 0, PSA 53.33, QED 0.78