lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CC(CNC(N)=O)(c1ccccc1)c1ccccc1)C2
InChIKey: XVTZQTLXSLKPCP-FJPGZJACSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity against human cloned muscarinic M2 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 = 5345 nM (pChEMBL 5.269999980926514)
Descriptors: MW 377.53, ALogP 3.9, HBA 2, HBD 2, PSA 58.36, QED 0.8
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CC(c1ccccc1)(c1ccccc1)c1ccccc1)C2
InChIKey: PILDZUGYLLHLSW-KNLYZUQLSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity against human cloned muscarinic M2 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 = 1195 nM (pChEMBL 5.920000076293945)
Descriptors: MW 381.56, ALogP 6.28, HBA 1, HBD 0, PSA 3.24, QED 0.47
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2.[I-]
InChIKey: QVLWORPSNMYKIE-QYESKELBSA-M
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro inhibition of dopamine uptake in rat tissue, was determined using [3H]DAU as radioligand
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 358.45, ALogP 4.84, HBA 1, HBD 0, PSA 9.23, QED 0.71
Compound (SMILES): Clc1ccccc1C(c1ccccc1Cl)N1[C@@H]2CC[C@H]1C[C@@H](c1ccncc1)C2
InChIKey: XDUKMBHKWSHCDI-ACDBMABISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells by Topcount microplate scintillation counting
Measurement: Ki = 791 nM (pChEMBL 6.099999904632568)
Descriptors: MW 423.39, ALogP 6.89, HBA 2, HBD 0, PSA 16.13, QED 0.45
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(CO)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: SOXXQXVGPUWVOY-XITXYIRHSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity against human cloned muscarinic M2 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 350.53, ALogP 4.37, HBA 1, HBD 1, PSA 20.23, QED 0.79
Compound (SMILES): Cc1ccc([C@H]2C[C@H]3CC[C@@H](C2)N3C(c2ccccc2Cl)c2ccccc2Cl)nc1
InChIKey: AHDNWXVTMGBATC-ACDBMABISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells by Topcount microplate scintillation counting
Measurement: Ki = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 437.41, ALogP 7.2, HBA 2, HBD 0, PSA 16.13, QED 0.43
Compound (SMILES): Clc1ccccc1C(c1ccccc1Cl)N1[C@@H]2CC[C@H]1C[C@@H](c1ncccn1)C2
InChIKey: GTTLNEWKHRVGCY-BCDXTJNWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells by Topcount microplate scintillation counting
Measurement: Ki = 1175 nM (pChEMBL 5.929999828338623)
Descriptors: MW 424.38, ALogP 6.28, HBA 3, HBD 0, PSA 29.02, QED 0.49
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2
InChIKey: IECFFSCULPEXHT-FJPGZJACSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity against human cloned muscarinic M2 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 330.48, ALogP 4.76, HBA 2, HBD 0, PSA 27.03, QED 0.81
Compound (SMILES): CCCCN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: HZEVDVGPBUFIAW-JKHIJQBDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake from wild type human DAT expressed in COS-7 cells preincubated for 30 mins followed by [3H]dopamine addition and measured after 5 mins by beta scintillation counting analysis
Measurement: Ki = 55.6 nM (pChEMBL 7.25)
Descriptors: MW 385.5, ALogP 5.87, HBA 2, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): Oc1ccc([C@H]2C[C@H]3CC[C@@H](C2)N3C(c2ccccc2Cl)c2ccccc2Cl)nc1
InChIKey: ROMUGJLHDLJNCR-BCDXTJNWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells by Topcount microplate scintillation counting
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 439.39, ALogP 6.59, HBA 3, HBD 1, PSA 36.36, QED 0.5
Compound (SMILES): Clc1ccccc1C(c1ccccc1Cl)N1[C@@H]2CC[C@H]1C[C@@H](c1ccc(Br)cn1)C2
InChIKey: PACSMIQKJYSAAX-GGPHIMKMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells by Topcount microplate scintillation counting
Measurement: Ki = 894 nM (pChEMBL 6.050000190734863)
Descriptors: MW 502.28, ALogP 7.65, HBA 2, HBD 0, PSA 16.13, QED 0.36
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(O)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: NULNJXKOSLKYAG-UXDPJVGCSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity against human cloned muscarinic M2 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 336.5, ALogP 4.33, HBA 1, HBD 1, PSA 20.23, QED 0.82
Compound (SMILES): Clc1ccccc1C(c1ccccc1Cl)N1[C@@H]2CC[C@H]1C[C@@H](c1ncccc1Br)C2
InChIKey: ADHVGVWDKXMVQG-BCDXTJNWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells by Topcount microplate scintillation counting
Measurement: Ki = 8382 nM (pChEMBL 5.079999923706055)
Descriptors: MW 502.28, ALogP 7.65, HBA 2, HBD 0, PSA 16.13, QED 0.36
Compound (SMILES): Fc1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3C(c2ccccc2Cl)c2ccccc2Cl)n1
InChIKey: CCSVRAYNXZJMEX-BCDXTJNWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells by Topcount microplate scintillation counting
Measurement: Ki = 5420 nM (pChEMBL 5.269999980926514)
Descriptors: MW 441.38, ALogP 7.03, HBA 2, HBD 0, PSA 16.13, QED 0.4
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CC(O)(c1ccccc1)c1ccccc1)C2
InChIKey: LAOBIJDCKIAALB-ZHPFXUNLSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity against human cloned muscarinic M2 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 321.46, ALogP 4.19, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CCNC(=O)NCC(C[C@H]1C[C@H]2CC[C@@H](C1)N2C)(c1ccccc1)c1ccccc1
InChIKey: XSIVUDDVVOILTG-LQLSTCSOSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity against human cloned muscarinic M2 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 = 1553 nM (pChEMBL 5.809999942779541)
Descriptors: MW 405.59, ALogP 4.55, HBA 2, HBD 2, PSA 44.37, QED 0.71
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: MHNSOBBJZCWUGS-PMOLBWCYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Selectivity interaction (Membrane binding assay) EUB0002488aCl HRH1
Measurement: Ki = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 343.42, ALogP 4.7, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CSc1ccc([C@H]2C[C@H]3CC[C@@H](C2)N3C(c2ccccc2Cl)c2ccccc2Cl)nc1
InChIKey: RPFJWYKPKQZNSK-REPLKXPHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells by Topcount microplate scintillation counting
Measurement: Ki = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 469.48, ALogP 7.61, HBA 3, HBD 0, PSA 16.13, QED 0.36
Compound (SMILES): Cc1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3C(c2ccccc2Cl)c2ccccc2Cl)n1
InChIKey: UJSAHZBPAILQHS-ACDBMABISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells by Topcount microplate scintillation counting
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 437.41, ALogP 7.2, HBA 2, HBD 0, PSA 16.13, QED 0.43
Compound (SMILES): Clc1ccccc1C(c1ccccc1Cl)N1[C@@H]2CC[C@H]1C[C@@H](c1ccccc1)C2
InChIKey: ANZNNONCPKQWNN-WKCHPHFGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells by Topcount microplate scintillation counting
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 422.4, ALogP 7.49, HBA 1, HBD 0, PSA 3.24, QED 0.42
Compound (SMILES): Clc1ccccc1C(c1ccccc1Cl)N1[C@@H]2CC[C@H]1C[C@@H](c1ncccc1CN1CCCCC1)C2
InChIKey: ZLGWYJASQNICIN-QEIWAGNOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells by Topcount microplate scintillation counting
Measurement: Ki = 918 nM (pChEMBL 6.039999961853027)
Descriptors: MW 520.55, ALogP 7.87, HBA 3, HBD 0, PSA 19.37, QED 0.33
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CC(CNS(C)(=O)=O)(c1ccccc1)c1ccccc1)C2
InChIKey: NDHVOPDKZALZCQ-QYEXWFEISA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity against human cloned muscarinic M2 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 = 2119 nM (pChEMBL 5.670000076293945)
Descriptors: MW 412.6, ALogP 3.78, HBA 3, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): Cc1cccnc1[C@H]1C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: RHWNONRLTQFPQK-ACDBMABISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells by Topcount microplate scintillation counting
Measurement: Ki = 1684 nM (pChEMBL 5.769999980926514)
Descriptors: MW 437.41, ALogP 7.2, HBA 2, HBD 0, PSA 16.13, QED 0.43
Compound (SMILES): Fc1ccc([C@H]2C[C@H]3CC[C@@H](C2)N3C(c2ccccc2Cl)c2ccccc2Cl)nc1
InChIKey: DUPSKIYDOWRLEX-GGPHIMKMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells by Topcount microplate scintillation counting
Measurement: Ki = 1136 nM (pChEMBL 5.949999809265137)
Descriptors: MW 441.38, ALogP 7.03, HBA 2, HBD 0, PSA 16.13, QED 0.43
Compound (SMILES): CC(=O)NCC(C[C@H]1C[C@H]2CC[C@@H](C1)N2C)(c1ccccc1)c1ccccc1
InChIKey: HNHGRDMXIHUIFC-LQLSTCSOSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity against human cloned muscarinic M2 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 = 3478 nM (pChEMBL 5.460000038146973)
Descriptors: MW 376.54, ALogP 4.37, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): CN1CCCCC1[C@H]1C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: HBCQQSSZNFVMIR-WCDPBWDZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells by Topcount microplate scintillation counting
Measurement: Ki = 596 nM (pChEMBL 6.21999979019165)
Descriptors: MW 443.46, ALogP 6.81, HBA 2, HBD 0, PSA 6.48, QED 0.51
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CC(C(=O)O)(c1ccccc1)c1ccccc1)C2
InChIKey: NYBGTVSENFSZOR-ZHPFXUNLSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity against human cloned muscarinic M2 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 349.47, ALogP 4.32, HBA 2, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CC(CO)(c1ccccc1)c1ccccc1)C2
InChIKey: CHLSHLSJSIBNQZ-FJPGZJACSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity against human cloned muscarinic M2 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 335.49, ALogP 4.23, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): Cc1c(N2[C@@H]3CC[C@H]2C[C@@](C)(O)C3)ccc(C#N)c1Cl
InChIKey: OUEODVPKPRQETQ-VIKVFOODSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Agonist activity at androgen receptor in mouse NIH3T3 cells transiently transfected with beta-galactosidase reporter gene assessed as cellular transformation by R-SAT assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 290.79, ALogP 3.4, HBA 3, HBD 1, PSA 47.26, QED 0.86
Compound (SMILES): N#Cc1ccc(N2[C@@H]3CC[C@H]2C[C@@H](O)C3)cc1Cl
InChIKey: BHWQQOLNTHEQMF-PJXYFTJBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]R1881 from pSG5-tagged human androgen receptor expressed in COS1 cells assessed as relative binding inhibition
Measurement: IC50 = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 262.74, ALogP 2.7, HBA 3, HBD 1, PSA 47.26, QED 0.85
Compound (SMILES): Clc1ccc(CO[C@@]2(c3ccccc3)C[C@H]3CC[C@@H](C2)N3)cc1
InChIKey: LOPJUGWAODIQIC-PMOLBWCYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat brain
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 327.86, ALogP 4.67, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Clc1ccc(CO[C@@]2(c3ccc(Cl)cc3)C[C@H]3CC[C@@H](C2)N3)cc1
InChIKey: MHCNDBUONARPSD-PMOLBWCYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat brain
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 362.3, ALogP 5.32, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): Clc1ccc(CO[C@@]2(c3ccc(Cl)c(Cl)c3)C[C@H]3CC[C@@H](C2)N3)cc1
InChIKey: ZUTKKMGBEIGKKD-YRWFTTLQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat brain
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 396.75, ALogP 5.97, HBA 2, HBD 1, PSA 21.26, QED 0.69
Compound (SMILES): Clc1ccc(CO[C@@]2(c3ccccc3)C[C@H]3CC[C@@H](C2)N3)cc1Cl
InChIKey: RVSLPYXAWKWRCQ-YRWFTTLQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat brain
Measurement: Ki = 0.061 nM (pChEMBL 10.210000038146973)
Descriptors: MW 362.3, ALogP 5.32, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): FC(F)(F)c1ccc([C@]2(OCc3ccccc3)C[C@H]3CC[C@@H](C2)N3)cc1
InChIKey: MYNMNBPZOKCPBO-PMOLBWCYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat brain
Measurement: Ki = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 361.41, ALogP 5.03, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): Clc1ccc([C@]2(OCc3ccccc3)C[C@H]3CC[C@@H](C2)N3)cc1Cl
InChIKey: SGWFXQFBBZKSIH-YRWFTTLQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat brain
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 362.3, ALogP 5.32, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): Clc1ccc([C@]2(OCc3ccccc3)C[C@H]3CC[C@@H](C2)N3)cc1
InChIKey: AOYZUVNFURCEGH-PMOLBWCYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat brain
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 327.86, ALogP 4.67, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Clc1ccc(CO[C@@]2(c3ccc(Cl)c(Cl)c3)C[C@H]3CC[C@@H](C2)N3)cc1Cl
InChIKey: NIZWHLDAPFPYRX-QVDMIQRCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat brain
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 431.19, ALogP 6.63, HBA 2, HBD 1, PSA 21.26, QED 0.59
Compound (SMILES): c1ccc(CO[C@@]2(c3ccccc3)C[C@H]3CC[C@@H](C2)N3)cc1
InChIKey: DFUGHSKLQQMYID-PMOLBWCYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat brain
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 293.41, ALogP 4.01, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1ccco1)C2
InChIKey: JBTLJHIQAFDIPV-URLYPYJESA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07727
Assay: Displacement of [3H]strychnine from GlyR high affinity site in Wistar rat spinal cord by scintillation spectrometry
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 235.28, ALogP 2.06, HBA 4, HBD 0, PSA 42.68, QED 0.74
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)c1cc3ccccc3[nH]1)C2
InChIKey: QTFIZODIXAOVBD-BTTYYORXSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07727
Assay: Displacement of [3H]strychnine from GlyR high affinity site in Wistar rat spinal cord by scintillation spectrometry
Measurement: IC50 = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 284.36, ALogP 2.95, HBA 3, HBD 1, PSA 45.33, QED 0.86
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2)c1cc2ccccc2[nH]1
InChIKey: JTIOAVUBNSKIPD-ITGUQSILSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisectron from 5HT3 receptor in Wistar rat forebrain
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 270.33, ALogP 2.61, HBA 3, HBD 2, PSA 54.12, QED 0.82
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1cc3ccccc3n1C)C2
InChIKey: WGAYVVNWRFPKMG-FICVDOATSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07727
Assay: Displacement of [3H]strychnine from GlyR high affinity site in Wistar rat spinal cord by scintillation spectrometry
Measurement: IC50 = 10.23 nM (pChEMBL 7.989999771118164)
Descriptors: MW 298.39, ALogP 2.96, HBA 4, HBD 0, PSA 34.47, QED 0.8
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1cccnc1)C2
InChIKey: NHFDVEVAKLYKKT-ITGUQSILSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07727
Assay: Displacement of [3H]strychnine from GlyR high affinity site in Wistar rat spinal cord by scintillation spectrometry
Measurement: IC50 = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 246.31, ALogP 1.86, HBA 4, HBD 0, PSA 42.43, QED 0.75
Compound (SMILES): Cn1c(C(=O)O[C@H]2C[C@H]3CC[C@@H](C2)N3)cc2ccccc21
InChIKey: CBUHKJLQRNBVRE-WDNDVIMCSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07727
Assay: Displacement of [3H]strychnine from GlyR high affinity site in Wistar rat spinal cord by scintillation spectrometry
Measurement: IC50 = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 284.36, ALogP 2.62, HBA 4, HBD 1, PSA 43.26, QED 0.86
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1cnc3ccccc3c1)C2
InChIKey: SDOBRINCJGXIRO-ZSHCYNCHSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07727
Assay: Displacement of [3H]strychnine from GlyR high affinity site in Wistar rat spinal cord by scintillation spectrometry
Measurement: IC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 296.37, ALogP 3.02, HBA 4, HBD 0, PSA 42.43, QED 0.8
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1ccc[nH]1)C2
InChIKey: USUNCFVBSYKGRI-URLYPYJESA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07727
Assay: Displacement of [3H]strychnine from GlyR high affinity site in Wistar rat spinal cord by scintillation spectrometry
Measurement: IC50 = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 234.3, ALogP 1.8, HBA 3, HBD 1, PSA 45.33, QED 0.79
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1cccs1)C2
InChIKey: JDLRSQVASPMBKN-URLYPYJESA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07727
Assay: Displacement of [3H]strychnine from GlyR high affinity site in Wistar rat spinal cord by scintillation spectrometry
Measurement: IC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 251.35, ALogP 2.53, HBA 4, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1.[Cl-]
InChIKey: RVCSYOQWLPPAOA-QKYUOBHYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M2 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 1.148 nM (pChEMBL 8.9399995803833)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): CN1[C@@H]2CCC[C@H]1C[C@H](NC(=O)c1cccc3oc(N4CCOCC4)nc13)C2
InChIKey: RXDWERDONCYTQT-PHZGNYQRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 384.48, ALogP 2.41, HBA 6, HBD 1, PSA 70.84, QED 0.88
Compound (SMILES): C[C@H]1CNC[C@H](C)N1c1nc2c(C(=O)N[C@@H]3C[C@H]4CCC[C@@H](C3)N4C)cccc2o1
InChIKey: BTAHQEQRFWNWKD-KFGODFMUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells by patch clamp technique
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 411.55, ALogP 2.76, HBA 6, HBD 2, PSA 73.64, QED 0.81
Compound (SMILES): COc1ccccc1-c1nc2c(C(=O)N[C@@H]3C[C@H]4CCC[C@@H](C3)N4C)cccc2o1
InChIKey: OZOLNJQERDKPFN-OSYLJGHBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 405.5, ALogP 4.25, HBA 5, HBD 1, PSA 67.6, QED 0.7
Compound (SMILES): CN1[C@@H]2CCC[C@H]1C[C@H](NC(=O)c1cccc3oc(C4CC4)nc13)C2
InChIKey: SFVKVHVOODTRCH-QKDCVEJESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 339.44, ALogP 3.45, HBA 4, HBD 1, PSA 58.37, QED 0.93
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)NC(Cc2ccc(Oc3ncccn3)cc2)C(=O)Nc2cccc(C(=O)O)c2)CC1
InChIKey: DPPAJPSBFDNXML-OPYUEGPBSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of plasma kallikrein
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 517.59, ALogP 3.4, HBA 7, HBD 4, PSA 156.53, QED 0.32
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1)C(=O)NC([C@H]1CC[C@H](CN=C(N)N)CC1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: PKHDOZLZJAQESM-DIZJLSPDSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin
Measurement: IC50 = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 708.75, ALogP 3.65, HBA 9, HBD 6, PSA 216.69, QED 0.07
Compound (SMILES): CCCCN1[C@H](CO)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: ZQVLWTTWYIVORB-APLZJWDSSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibitory activity measured against alpha-glucosidase of rat intestinal maltase by colorimetric assay using the D-glucose oxidase-peroxidase method
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 249.31, ALogP -2.09, HBA 6, HBD 5, PSA 104.39, QED 0.38
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](N1CCC(c3c(-c4ccccc4)[nH]c4ccccc34)CC1)C2
InChIKey: CXKLYURNLNWBQY-NUNAXRQHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-hydroxytryptamine 2A receptor expressed in CHO cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 399.58, ALogP 5.64, HBA 2, HBD 1, PSA 22.27, QED 0.62
Compound (SMILES): [O-][S+]1C[C@](CO)(Cc2ccccc2)C(O)[C@@](CO)(Cc2ccccc2)C1
InChIKey: MSSITLCKEXWWIT-SYGLVGHYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for the inhibition of recombinant HIV-1 protease at 37 degrees C and pH of 6.
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 374.5, ALogP 1.55, HBA 4, HBD 3, PSA 83.75, QED 0.67
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CN[C@]12C[C@@H]3C[C@@H](C[C@@](O)(C3)C1)C2
InChIKey: SYOKIDBDQMKNDQ-AUOOEQCUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibitory activity against Dipeptidyl peptidase IV (DPP-IV) obtained from rat plasma
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 303.41, ALogP 1.17, HBA 4, HBD 2, PSA 76.36, QED 0.82
Compound (SMILES): CNC(=O)C(=O)C(NC(=O)[C@@H]1CC[C@H]2CN(S(=O)(=O)Cc3ccccc3)CC(=O)N21)[C@H]1CC[C@H](N)CC1
InChIKey: JWYDZQNRHQHLJX-VMFLAXOASA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro activity against human alpha trypsin was determined
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 533.65, ALogP -0.49, HBA 7, HBD 3, PSA 158.98, QED 0.38
Compound (SMILES): N[C@H]1CC[C@H](C(NC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)Cc4ccccc4)CC(=O)N32)C(=O)C(=O)O)CC1
InChIKey: ZSHPCUISFPOYNM-IXALHWGKSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro activity against human alpha trypsin was determined
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 520.61, ALogP -0.15, HBA 7, HBD 3, PSA 167.18, QED 0.4
Compound (SMILES): N[C@H]1CC[C@H](C(NC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)Cc4ccccc4)CC(=O)N32)C(=O)c2nc3ccccc3s2)CC1
InChIKey: CTKFXSVIDQTFTB-LFOVTSADSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro activity against human alpha trypsin was determined
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 609.77, ALogP 2.69, HBA 8, HBD 2, PSA 142.77, QED 0.37
Compound (SMILES): Cc1nc(C(=O)C(NC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)Cc4ccccc4)CC(=O)N32)[C@H]2CC[C@H](N)CC2)sc1C(=O)O
InChIKey: DWUQFZTZODUVSJ-LSLDVHGISA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro activity against human alpha trypsin was determined
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 617.75, ALogP 1.54, HBA 9, HBD 3, PSA 180.07, QED 0.35
Compound (SMILES): CCCCOC(=O)C(=O)C(NC(=O)[C@@H]1CC[C@H]2CN(S(=O)(=O)Cc3ccccc3)CC(=O)N21)[C@H]1CC[C@H](N)CC1
InChIKey: ZAXAEIBEVRYJIB-JUVUMTHASA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro activity against human alpha trypsin was determined
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 576.72, ALogP 1.11, HBA 8, HBD 2, PSA 156.18, QED 0.23
Compound (SMILES): N[C@H]1CC[C@H](C(NC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)Cc4ccccc4)CC(=O)N32)C(=O)c2nccs2)CC1
InChIKey: YZQIICAYGKMHGV-LSLDVHGISA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro activity against human alpha trypsin was determined
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 559.71, ALogP 1.53, HBA 8, HBD 2, PSA 142.77, QED 0.47
Compound (SMILES): N[C@H]1CC[C@H](C(NC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)Cc4ccccc4)CC(=O)N32)C(=O)C(=O)NCC(=O)O)CC1
InChIKey: FTIYOMFLKBWGLH-PDMDRRTNSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro activity against human alpha trypsin was determined
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 577.66, ALogP -1.04, HBA 8, HBD 4, PSA 196.28, QED 0.25
Compound (SMILES): N[C@H]1CC[C@H](C(NC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)Cc4ccccc4)CC(=O)N32)C(=O)c2nnnn2CC(=O)O)CC1
InChIKey: ZJTIEADFPKGRBD-PDMDRRTNSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro activity against human alpha trypsin was determined
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 602.67, ALogP -0.85, HBA 11, HBD 3, PSA 210.78, QED 0.29
Compound (SMILES): Cn1nnnc1C(=O)C(NC(=O)[C@@H]1CC[C@H]2CN(S(=O)(=O)Cc3ccccc3)CC(=O)N21)[C@H]1CC[C@H](N)CC1
InChIKey: DFDTTXLYOCLPSE-VMFLAXOASA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro activity against human alpha trypsin was determined
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 558.67, ALogP -0.4, HBA 10, HBD 2, PSA 173.48, QED 0.41
Compound (SMILES): CCSC(=O)C(=O)C(NC(=O)[C@@H]1CC[C@H]2CN(S(=O)(=O)Cc3ccccc3)CC(=O)N21)[C@H]1CC[C@H](N)CC1
InChIKey: QMBNGZONHSLFNY-LSLDVHGISA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro activity against human alpha trypsin was determined
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 564.73, ALogP 1.04, HBA 8, HBD 2, PSA 146.95, QED 0.42
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(Nc3ccccc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: QZQGXMDLWJNGQH-JCNLHEQBSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 391.52, ALogP 4.37, HBA 7, HBD 3, PSA 93.68, QED 0.6
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccc(C(C)(C)C)cc1)C2
InChIKey: IGNVGOLMZFBAMQ-NRZGAFLLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Affinity for rat M1 acetylcholine receptor using [3H]pirenzepine displacement.
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 363.55, ALogP 5.72, HBA 2, HBD 0, PSA 12.47, QED 0.69
Compound (SMILES): COc1ccc(C(O[C@H]2C[C@H]3CC[C@@H](C2)N3C)c2ccc(OC)cc2)cc1
InChIKey: UVTIKAPUYIWFDZ-NGRWLJPCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Affinity for rat M1 acetylcholine receptor using [3H]pirenzepine displacement.
Measurement: Ki = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 367.49, ALogP 4.44, HBA 4, HBD 0, PSA 30.93, QED 0.76
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(F)cc1)c1ccc(Br)cc1)C2
InChIKey: UYDBIVZVAQJVFB-LUQWZTMUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake in rat caudate putamen tissue.
Measurement: IC50 = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 404.32, ALogP 5.32, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccccc1F)C2
InChIKey: FLMFVONYZLSMMT-TWYXQDJOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: [3H]-Dopamine uptake inhibition in rat caudate putamen
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 325.43, ALogP 4.56, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1cccc(Cl)c1)C2
InChIKey: FMPUWHUXNOPVQS-LUQWZTMUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: [3H]-Dopamine uptake inhibition in rat caudate putamen
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 341.88, ALogP 5.07, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccc(O)cc1)C2
InChIKey: TVHYKAAFLUFNOM-QHGOKARQSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Affinity for rat M1 acetylcholine receptor using [3H]pirenzepine displacement.
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 323.44, ALogP 4.12, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccc(C(F)(F)F)cc1)C2
InChIKey: KFYINOIVXGBXKZ-LUQWZTMUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Affinity for rat M1 acetylcholine receptor using [3H]pirenzepine displacement.
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 375.43, ALogP 5.44, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): Cc1ccccc1C(O[C@H]1C[C@H]2CC[C@@H](C1)N2C)c1ccccc1
InChIKey: ZYPPUARTBAUFPJ-PFBLSGGESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: [3H]-Dopamine uptake inhibition in rat caudate putamen
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 321.46, ALogP 4.73, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1cccc(Br)c1)C2
InChIKey: MQTSMELUXUVGJV-LUQWZTMUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake in rat caudate putamen tissue.
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 386.33, ALogP 5.18, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): COc1ccc(C(O[C@H]2C[C@H]3CC[C@@H](C2)N3C)c2ccccc2)cc1
InChIKey: AFWLTZMAQCSANY-APKKXVTOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Affinity for rat M1 acetylcholine receptor using [3H]pirenzepine displacement.
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 337.46, ALogP 4.43, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): Cc1ccc(C(O[C@H]2C[C@H]3CC[C@@H](C2)N3C)c2ccccc2)cc1
InChIKey: UHZGETFOMOYETC-PZDACTEOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Affinity for rat M1 acetylcholine receptor using [3H]pirenzepine displacement.
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 321.46, ALogP 4.73, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccc(Br)cc1)C2
InChIKey: SEWXBXLWXQAVHN-LUQWZTMUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Affinity for rat M1 acetylcholine receptor using [3H]pirenzepine displacement.
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 386.33, ALogP 5.18, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccc(F)cc1)C2
InChIKey: UZEZLUPDWQLMSD-LUQWZTMUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Affinity for rat M1 acetylcholine receptor using [3H]pirenzepine displacement.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 325.43, ALogP 4.56, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C2
InChIKey: DAAKBMHWKLVSKY-PMOLBWCYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Affinity for rat dopamine transporter using [3H]WIN-35428 displacement.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 376.33, ALogP 5.72, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(F)cc1)c1cccc(C(F)(F)F)c1)C2
InChIKey: JVRPSAXWRWKONX-LUQWZTMUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake in rat caudate putamen tissue.
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 393.42, ALogP 5.58, HBA 2, HBD 0, PSA 12.47, QED 0.63
Compound (SMILES): Cc1ccc(C(O[C@H]2C[C@H]3CC[C@@H](C2)N3C)c2ccc(C)cc2)cc1
InChIKey: PPFYUSNKVHPQHA-ZBYYUNFXSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Affinity for rat M1 acetylcholine receptor using [3H]pirenzepine displacement.
Measurement: Ki = 47.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 335.49, ALogP 5.03, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccccc1N)C2
InChIKey: KZFDKINRISJFCO-TWYXQDJOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: [3H]-Dopamine uptake inhibition in rat caudate putamen
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 322.45, ALogP 4, HBA 3, HBD 1, PSA 38.49, QED 0.86
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccc(Cl)c(Cl)c1)C2
InChIKey: XDGMWESKBRLBKW-TWYXQDJOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Affinity for rat M1 acetylcholine receptor using [3H]pirenzepine displacement.
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 376.33, ALogP 5.72, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1cccc([N+](=O)[O-])c1)C2
InChIKey: VNKSUONYUGXCCC-QHGOKARQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake in rat caudate putamen tissue.
Measurement: IC50 = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 352.43, ALogP 4.33, HBA 4, HBD 0, PSA 55.61, QED 0.59
Compound (SMILES): Cc1cccc(C(O[C@H]2C[C@H]3CC[C@@H](C2)N3C)c2ccc(F)cc2)c1
InChIKey: SGOBSDZEJZRANP-PZDACTEOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake in rat caudate putamen tissue.
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 339.45, ALogP 4.87, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(F)cc1)c1ccc(Cl)c(Cl)c1)C2
InChIKey: IEGSLXIOIORDKJ-TWYXQDJOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Affinity for rat M1 acetylcholine receptor using [3H]pirenzepine displacement.
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 394.32, ALogP 5.86, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(Br)cc1)c1ccc(Br)cc1)C2
InChIKey: DKACZBNFBGLXDH-PMOLBWCYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Affinity for rat M1 acetylcholine receptor using [3H]pirenzepine displacement.
Measurement: Ki = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 465.23, ALogP 5.94, HBA 2, HBD 0, PSA 12.47, QED 0.55
Compound (SMILES): CCc1ccc(C(O[C@H]2C[C@H]3CC[C@@H](C2)N3C)c2ccccc2)cc1
InChIKey: UMUSLRLIVUOUJJ-MIEMORFWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Affinity for rat M1 acetylcholine receptor using [3H]pirenzepine displacement.
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 335.49, ALogP 4.98, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccc([N+](=O)[O-])cc1)C2
InChIKey: ZLENGVWEOQMCOO-LUQWZTMUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Affinity for rat M1 acetylcholine receptor using [3H]pirenzepine displacement.
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 352.43, ALogP 4.33, HBA 4, HBD 0, PSA 55.61, QED 0.59
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccc(C#N)cc1)C2
InChIKey: KTKDQJBJFJGYTJ-PZDACTEOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Affinity for rat M1 acetylcholine receptor using [3H]pirenzepine displacement.
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 332.45, ALogP 4.29, HBA 3, HBD 0, PSA 36.26, QED 0.84
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1cccc(C(F)(F)F)c1)C2
InChIKey: WZMSAZDHYHGFTN-LUQWZTMUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: [3H]-Dopamine uptake inhibition in rat caudate putamen
Measurement: IC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 375.43, ALogP 5.44, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(F)cc1)c1cccc(Cl)c1)C2
InChIKey: ISSICWWQXUMDRL-LUQWZTMUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake in rat caudate putamen tissue.
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 359.87, ALogP 5.21, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): Cc1cccc(C(O[C@H]2C[C@H]3CC[C@@H](C2)N3C)c2ccccc2)c1
InChIKey: QUZUHAATFXSDLK-PZDACTEOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake in rat caudate putamen tissue.
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 321.46, ALogP 4.73, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(F)cc1)c1cccc(Br)c1)C2
InChIKey: MTATUXXQZDSZDW-LUQWZTMUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake in rat caudate putamen tissue.
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 404.32, ALogP 5.32, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(F)cc1)c1cccc(F)c1)C2
InChIKey: MIJCRUAXIVIMFX-LUQWZTMUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake in rat caudate putamen tissue.
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 343.42, ALogP 4.7, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1cccc(F)c1)C2
InChIKey: MENSMDAKMYEQCK-LUQWZTMUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: [3H]-Dopamine uptake inhibition in rat caudate putamen
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 325.43, ALogP 4.56, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccc(F)c(F)c1)C2
InChIKey: JBEBJQXFPAMUCH-TWYXQDJOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake in rat caudate putamen tissue.
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 343.42, ALogP 4.7, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1cccc(F)c1)c1cccc(F)c1)C2
InChIKey: REWRBJXOTYIRQA-PMOLBWCYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: [3H]-Dopamine uptake inhibition in rat caudate putamen
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 343.42, ALogP 4.7, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccccc1Cl)C2
InChIKey: TWLKFPACEDMNGQ-TWYXQDJOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: [3H]-Dopamine uptake inhibition in rat caudate putamen
Measurement: IC50 = 997 nM (pChEMBL 6)
Descriptors: MW 341.88, ALogP 5.07, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CC(=O)NC(c1ccccc1)c1ccccc1)C2
InChIKey: PWSUMDGDQAYHSM-ZHPFXUNLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity against Muscarinic receptor from rat brain membranes using [3H]pirenzepine
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 348.49, ALogP 4.16, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): Fc1ccc(C(OCC[C@H]2C[C@H]3CC[C@@H](C2)N3CCCc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: JXFLIAVNWJMGBH-MTQFEKCKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter using [125]RTI-55
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 475.62, ALogP 7.34, HBA 2, HBD 0, PSA 12.47, QED 0.3
Compound (SMILES): c1ccc(CCCN2[C@@H]3CC[C@H]2C[C@@H](CCOC(c2ccccc2)c2ccccc2)C3)cc1
InChIKey: PKJWJLDWXHVYHH-MYVSIACLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter using [125]RTI-55
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 439.64, ALogP 7.06, HBA 2, HBD 0, PSA 12.47, QED 0.34
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CCNC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: IPMUIEOKKFRJCK-XRMCVISESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter using [125]RTI-55
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 370.49, ALogP 4.91, HBA 2, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CCOC(c1ccccc1)c1ccccc1)C2
InChIKey: UJEVDHRYUSUDHU-FJPGZJACSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter using [125]RTI-55
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 335.49, ALogP 5.06, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): CC(C)(C(=O)OC1(C)C2CC3CC(C2)CC1C3)c1cccnc1
InChIKey: NHPHHPFRHSBYCP-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Tested for inhibition of human testicular C17,20-Lyase.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 313.44, ALogP 4.12, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CC1(OC(=O)Cc2cccnc2)C2CC3CC(C2)CC1C3
InChIKey: DBGZAEICQRQMAF-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Tested for inhibition of human testicular C17,20-Lyase.
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 285.39, ALogP 3.38, HBA 3, HBD 0, PSA 39.19, QED 0.8
Compound (SMILES): O=C(/C=C/c1ccccc1)N1[C@@H]2CC[C@H]1C[C@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: HBOJXELDXYNVMR-YNVWKDRESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro inhibition of dopamine uptake in rat tissue, was determined using [3H]DAU as radioligand
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 459.54, ALogP 6.31, HBA 2, HBD 0, PSA 29.54, QED 0.4
Compound (SMILES): Fc1ccc(C(O[C@H]2C[C@H]3CC[C@@H](C2)N3CCn2ccc3ccccc32)c2ccc(F)cc2)cc1
InChIKey: LAWUACNPLAHCQV-KUMHGWDASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro inhibition of dopamine uptake in rat tissue, was determined using [3H]DAU as radioligand
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 472.58, ALogP 6.72, HBA 3, HBD 0, PSA 17.4, QED 0.3
Compound (SMILES): Nc1ccc(CCCCN2[C@@H]3CC[C@H]2C[C@@H](OC(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1
InChIKey: SHGBXYCHZGQKIJ-WLNZHLEZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity at Muscarinic acetylcholine receptor M1 in Rat brain homogenate by [3H]pirenzepine displacement.
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 476.61, ALogP 6.67, HBA 3, HBD 1, PSA 38.49, QED 0.28