lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)C(O)C(C(=O)OCc1ccccc1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1
InChIKey: HLJUVFFKFZRBNV-MEVUGORISA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 568.67, ALogP 4.99, HBA 6, HBD 1, PSA 96.38, QED 0.29
Compound (SMILES): CC(C)C[C@@H](C(=O)OCc1ccccc1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1
InChIKey: IKEDKGQKKQLHFP-PEINLMMJSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 538.64, ALogP 5.63, HBA 5, HBD 0, PSA 76.15, QED 0.25
Compound (SMILES): CC1(C(C(=O)OCC[Si](C)(C)C)N2C(=O)[C@@H](N3C(=O)OC[C@@H]3c3ccccc3)[C@H]2/C=C/c2ccccc2)OCCO1
InChIKey: KZSJSQWOQXTIKB-FADUXGFXSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 578.74
Compound (SMILES): CC1(C(C(=O)O)N2C(=O)[C@@H](N3C(=O)OC[C@@H]3c3ccccc3)[C@H]2/C=C/c2ccccc2)OCCO1
InChIKey: ZLKDFFMDPZQNPN-FKXRIMIFSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 478.5, ALogP 2.69, HBA 6, HBD 1, PSA 105.61, QED 0.61
Compound (SMILES): CC1(C(C(=O)NCc2ccccc2)N2C(=O)[C@@H](N3C(=O)OC[C@@H]3c3ccccc3)[C@H]2/C=C/c2ccccc2)OCCO1
InChIKey: VLPYTUSHCKTVQO-YJNJIKGQSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 567.64, ALogP 3.92, HBA 6, HBD 1, PSA 97.41, QED 0.39
Compound (SMILES): CC(C)C[C@@H](C(=O)N1CCC(CCN2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1
InChIKey: HDUUEXOHKMSPLZ-UROXIYJWSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 626.84, ALogP 6, HBA 5, HBD 0, PSA 73.4, QED 0.29
Compound (SMILES): CC(C)C[C@@H](C(=O)N1CCC(N2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1
InChIKey: APBIHLSOTXCQRP-IVDKHPMNSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 598.79, ALogP 5.36, HBA 5, HBD 0, PSA 73.4, QED 0.36
Compound (SMILES): CC(C)C[C@@H](C(=O)NCc1ccccc1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1
InChIKey: BLROIBUSJWTSHJ-PEINLMMJSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 537.66, ALogP 5.2, HBA 4, HBD 1, PSA 78.95, QED 0.36
Compound (SMILES): CC(C)C[C@@H](C(=O)NCc1ccccc1Cl)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1
InChIKey: OGUKYLBJMOYQFU-KRILHBCDSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 572.11, ALogP 5.86, HBA 4, HBD 1, PSA 78.95, QED 0.31
Compound (SMILES): CC(C)C[C@@H](C(=O)NCc1cccc(Cl)c1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1
InChIKey: QYJSHIXFZLKYBP-KBGXRLPSSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 572.11, ALogP 5.86, HBA 4, HBD 1, PSA 78.95, QED 0.31
Compound (SMILES): CC(C)C[C@@H](C(=O)NCc1cccc(C(F)(F)F)c1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1
InChIKey: LHKPORVJCBWXML-KBGXRLPSSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 605.66, ALogP 6.22, HBA 4, HBD 1, PSA 78.95, QED 0.28
Compound (SMILES): CC(C)C[C@@H](C(=O)NCc1ccc(Cl)cc1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1
InChIKey: GAFIYTPERLZAJX-FJNFFCHOSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 572.11, ALogP 5.86, HBA 4, HBD 1, PSA 78.95, QED 0.31
Compound (SMILES): CC(C)(C)C(=O)[C@@H](C(=O)N1CCC(CCN2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@H]2c2ccccc2)C1/C=C/c1ccccc1
InChIKey: PXNIRIADSDYIAW-QCFCQVQRSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 654.85, ALogP 5.57, HBA 6, HBD 0, PSA 90.47, QED 0.25
Compound (SMILES): CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC(C)[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: GDJOIMSLBNQXME-SEEGXZIYSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to recombinant Grb2-SH3 domain by fluorescence spectroscopy
Measurement: Kd = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 1182.44
Compound (SMILES): CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C)C(C)C
InChIKey: RECFOXLRMYMGNL-NUDUWCFGSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to recombinant Grb2-SH3 domain by fluorescence spectroscopy
Measurement: Kd = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 1211.49
Compound (SMILES): CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC(C)[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC(C)[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)C(C)C
InChIKey: MKKPXAVZAAQCDY-BCTHLXPZSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to recombinant Grb2-SH3 domain by fluorescence spectroscopy
Measurement: Kd < 520 nM (pChEMBL 6.283999919891357)
Descriptors: MW 2516.1
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)c1Br
InChIKey: FEPAAIQAIYOLJA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of human recombinant CD45
Measurement: Ki = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 609.52, ALogP 4.75, HBA 7, HBD 3, PSA 133.24, QED 0.3
Compound (SMILES): O=C(NC1CCCCC1)NC1CCCCC1
InChIKey: ADFXKUOMJKEIND-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 224.35, ALogP 2.95, HBA 1, HBD 2, PSA 41.13, QED 0.74
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccc(Cl)cc4)CC3)c2)c1Br
InChIKey: CWDWNOPXQHKDTA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 643.97, ALogP 5.4, HBA 7, HBD 3, PSA 133.24, QED 0.27
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4cccc(Cl)c4)CC3)c2)c1Br
InChIKey: TYMUGKGQQMRQDI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 643.97, ALogP 5.4, HBA 7, HBD 3, PSA 133.24, QED 0.27
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4Cl)CC3)c2)c1Br
InChIKey: XFJJNGDTJHVAME-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 643.97, ALogP 5.4, HBA 7, HBD 3, PSA 133.24, QED 0.27
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4C(F)(F)F)CC3)c2)c1Br
InChIKey: JYCQYNKZQPFRCV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 677.52, ALogP 5.76, HBA 7, HBD 3, PSA 133.24, QED 0.25
Compound (SMILES): Cc1ccccc1CS(=O)(=O)N1CCC(Nc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Br)c2)CC1
InChIKey: BBINWNMZKGHSMF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 623.55, ALogP 5.05, HBA 7, HBD 3, PSA 133.24, QED 0.29
Compound (SMILES): Cc1cccc(C)c1CS(=O)(=O)N1CCC(Nc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Br)c2)CC1
InChIKey: MQBLQNQFNLXLNE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 637.57, ALogP 5.36, HBA 7, HBD 3, PSA 133.24, QED 0.27
Compound (SMILES): Nc1ccccc1CS(=O)(=O)N1CCC(Nc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Br)c2)CC1
InChIKey: FGSXDTAUWKYQDX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 624.54, ALogP 4.33, HBA 8, HBD 4, PSA 159.26, QED 0.24
Compound (SMILES): CC(=O)Nc1ccccc1CS(=O)(=O)N1CCC(Nc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Br)c2)CC1
InChIKey: CUHZHOXGTHDNHJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 666.57, ALogP 4.7, HBA 8, HBD 4, PSA 162.34, QED 0.23
Compound (SMILES): CCNC(=O)Nc1ccccc1CS(=O)(=O)N1CCC(Nc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Br)c2)CC1
InChIKey: QEENZXFTRSDPEF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 695.61, ALogP 4.89, HBA 8, HBD 5, PSA 174.37, QED 0.18
Compound (SMILES): CS(=O)(=O)Nc1ccccc1CS(=O)(=O)N1CCC(Nc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Br)c2)CC1
InChIKey: KCHARSDIPZLYSD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 702.63, ALogP 4.12, HBA 9, HBD 4, PSA 179.41, QED 0.21
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2cccc(NCC3CCN(C(=O)Nc4ccccc4Cl)CC3)c2)c1Br
InChIKey: KREWQXMKBWYIBM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 622.93, ALogP 6.35, HBA 6, HBD 4, PSA 128.2, QED 0.22
Compound (SMILES): COc1ccccc1NC(=O)N1CCC(CNc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Br)c2)CC1
InChIKey: SUBZYMCEXNHIGE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 618.51, ALogP 5.7, HBA 7, HBD 4, PSA 137.43, QED 0.23
Compound (SMILES): Cc1ccccc1NC(=O)N1CCC(CNc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Br)c2)CC1
InChIKey: TUOKAOKHDHDMSS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 602.51, ALogP 6, HBA 6, HBD 4, PSA 128.2, QED 0.24
Compound (SMILES): Cc1cccc(C)c1NC(=O)N1CCC(CNc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Br)c2)CC1
InChIKey: DGVSSAPOBXDLAY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 616.53, ALogP 6.31, HBA 6, HBD 4, PSA 128.2, QED 0.22
Compound (SMILES): CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2ccccc2OC)=CC1=O)Cc1ccccc1OC
InChIKey: VPXVPJQOPRBXPO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat AChE
Measurement: IC50 = 1.55 nM (pChEMBL 8.8100004196167)
Descriptors: MW 632.89, ALogP 6.27, HBA 8, HBD 2, PSA 83.14, QED 0.1
Compound (SMILES): CCN(CCCCCCNC1=C(F)C(=O)C(NCCCCCCN(CC)Cc2ccccc2OC)=C(F)C1=O)Cc1ccccc1OC
InChIKey: IXPJIDYZLDKESL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant butyrylcholinesterase
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 668.87, ALogP 6.86, HBA 8, HBD 2, PSA 83.14, QED 0.09
Compound (SMILES): CCN(CCCCCCNC1=C(Cl)C(=O)C(NCCCCCCN(CC)Cc2ccccc2OC)=C(Cl)C1=O)Cc1ccccc1OC
InChIKey: OJNIVWNIMGRIAQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant butyrylcholinesterase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 701.78, ALogP 7.4, HBA 8, HBD 2, PSA 83.14, QED 0.09
Compound (SMILES): CCN(CCCCCCNC1=C(Br)C(=O)C(NCCCCCCN(CC)Cc2ccccc2OC)=C(Br)C1=O)Cc1ccccc1OC
InChIKey: UNBNSDOHDINFJF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant butyrylcholinesterase
Measurement: IC50 = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 790.68, ALogP 7.71, HBA 8, HBD 2, PSA 83.14, QED 0.08
Compound (SMILES): CCN(CCCCCCNC1=C(C)C(=O)C(NCCCCCCN(CC)Cc2ccccc2OC)=C(C)C1=O)Cc1ccccc1OC
InChIKey: LHWJPLLEASADRZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant butyrylcholinesterase
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 660.94, ALogP 7.05, HBA 8, HBD 2, PSA 83.14, QED 0.09
Compound (SMILES): CCN(CCCCCCNC1=C(c2ccccc2)C(=O)C(NCCCCCCN(CC)Cc2ccccc2OC)=C(c2ccccc2)C1=O)Cc1ccccc1OC
InChIKey: BZOAUPBJWLIPPX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant butyrylcholinesterase
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 785.09, ALogP 9.32, HBA 8, HBD 2, PSA 83.14, QED 0.05
Compound (SMILES): CCN(CCCCCCNc1ccc(NCCCCCCN(CC)Cc2ccccc2OC)cc1)Cc1ccccc1OC
InChIKey: LDVMPEHILZZOPY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant butyrylcholinesterase
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 602.91, ALogP 8.69, HBA 6, HBD 2, PSA 49, QED 0.1
Compound (SMILES): CCN(CCNC1=CC(=O)C(NCCN(CC)Cc2ccccc2OC)=CC1=O)Cc1ccccc1OC
InChIKey: YBQQXJJEGWLVHY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant butyrylcholinesterase
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 520.67, ALogP 3.15, HBA 8, HBD 2, PSA 83.14, QED 0.33
Compound (SMILES): CCN(CCCNC1=CC(=O)C(NCCCN(CC)Cc2ccccc2OC)=CC1=O)Cc1ccccc1OC
InChIKey: GWPNFCVXNGPDFU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant butyrylcholinesterase
Measurement: IC50 = 9840 nM (pChEMBL 5.010000228881836)
Descriptors: MW 548.73, ALogP 3.93, HBA 8, HBD 2, PSA 83.14, QED 0.21
Compound (SMILES): CCN(CCCCNC1=CC(=O)C(NCCCCN(CC)Cc2ccccc2OC)=CC1=O)Cc1ccccc1OC
InChIKey: IHFVYVHVDULYKF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant butyrylcholinesterase
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 576.78, ALogP 4.71, HBA 8, HBD 2, PSA 83.14, QED 0.17
Compound (SMILES): CCN(CCCCCNC1=CC(=O)C(NCCCCCN(CC)Cc2ccccc2OC)=CC1=O)Cc1ccccc1OC
InChIKey: QBDPPJAQPGYPIJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant butyrylcholinesterase
Measurement: IC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 604.84, ALogP 5.49, HBA 8, HBD 2, PSA 83.14, QED 0.13
Compound (SMILES): CCN(CCCCCCCNC1=CC(=O)C(NCCCCCCCN(CC)Cc2ccccc2OC)=CC1=O)Cc1ccccc1OC
InChIKey: YEHMYNHJNYGLSL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant butyrylcholinesterase
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 660.94, ALogP 7.05, HBA 8, HBD 2, PSA 83.14, QED 0.08
Compound (SMILES): CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)CCc2ccccc2OC)=CC1=O)CCc1ccccc1OC
InChIKey: RDLNLBPKLFQKGQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant butyrylcholinesterase
Measurement: IC50 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 660.94, ALogP 6.35, HBA 8, HBD 2, PSA 83.14, QED 0.09
Compound (SMILES): CCN(Cc1ccccc1OC)C(=O)CCCCCNC1=CC(=O)C(NCCCCCC(=O)N(CC)Cc2ccccc2OC)=CC1=O
InChIKey: UBHITUMPFQFJNN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant butyrylcholinesterase
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 660.86, ALogP 5.32, HBA 8, HBD 2, PSA 117.28, QED 0.13
Compound (SMILES): COc1ccccc1CNCCCCCCNC1=CC(=O)C(NCCCCCCNCc2ccccc2OC)=CC1=O
InChIKey: WGCPPVBZEQSYPG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant butyrylcholinesterase
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 576.78, ALogP 4.8, HBA 8, HBD 4, PSA 100.72, QED 0.12
Compound (SMILES): COc1ccccc1CN(C)CCCCCCNC1=CC(=O)C(NCCCCCCN(C)Cc2ccccc2OC)=CC1=O
InChIKey: MMZMCKHUJWUWHI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant butyrylcholinesterase
Measurement: IC50 = 5110 nM (pChEMBL 5.289999961853027)
Descriptors: MW 604.84, ALogP 5.49, HBA 8, HBD 2, PSA 83.14, QED 0.13
Compound (SMILES): COc1ccccc1CN(CCCCCCNC1=CC(=O)C(NCCCCCCN(Cc2ccccc2OC)C(C)C)=CC1=O)C(C)C
InChIKey: JLHSATALQPHQDC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant butyrylcholinesterase
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 660.94, ALogP 7.04, HBA 8, HBD 2, PSA 83.14, QED 0.09
Compound (SMILES): CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2ccccc2)=CC1=O)Cc1ccccc1
InChIKey: KBWUBMMFRHZIRD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant butyrylcholinesterase
Measurement: IC50 = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 572.84, ALogP 6.25, HBA 6, HBD 2, PSA 64.68, QED 0.13
Compound (SMILES): CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2ccc(OC)cc2)=CC1=O)Cc1ccc(OC)cc1
InChIKey: KJZRQUDVRXBXSS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant butyrylcholinesterase
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 632.89, ALogP 6.27, HBA 8, HBD 2, PSA 83.14, QED 0.1
Compound (SMILES): CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2cccc(OC)c2)=CC1=O)Cc1cccc(OC)c1
InChIKey: WDAJTWMMIMSMEW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant butyrylcholinesterase
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 632.89, ALogP 6.27, HBA 8, HBD 2, PSA 83.14, QED 0.1
Compound (SMILES): CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2ccccc2C)=CC1=O)Cc1ccccc1C
InChIKey: FJCJZHJMWARDKI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant butyrylcholinesterase
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 600.89, ALogP 6.87, HBA 6, HBD 2, PSA 64.68, QED 0.11
Compound (SMILES): CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2ccccc2Cl)=CC1=O)Cc1ccccc1Cl
InChIKey: NDXMYEYXNUVGFB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant butyrylcholinesterase
Measurement: IC50 = 45100 nM (pChEMBL 4.349999904632568)
Descriptors: MW 641.73, ALogP 7.56, HBA 6, HBD 2, PSA 64.68, QED 0.1
Compound (SMILES): CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2ccccc2[N+](=O)[O-])=CC1=O)Cc1ccccc1[N+](=O)[O-]
InChIKey: YKPZRVJZMVTFRH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant butyrylcholinesterase
Measurement: IC50 = 67100 nM (pChEMBL 4.170000076293945)
Descriptors: MW 662.83, ALogP 6.07, HBA 10, HBD 2, PSA 150.96, QED 0.06
Compound (SMILES): CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2ccco2)=CC1=O)Cc1ccco1
InChIKey: YKCMZUSFFWAFBL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant butyrylcholinesterase
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 552.76, ALogP 5.44, HBA 8, HBD 2, PSA 90.96, QED 0.15
Compound (SMILES): CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2cccs2)=CC1=O)Cc1cccs1
InChIKey: HNOUEYJFOGZGJQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant butyrylcholinesterase
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 584.9, ALogP 6.37, HBA 8, HBD 2, PSA 64.68, QED 0.12
Compound (SMILES): CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2ccccn2)=CC1=O)Cc1ccccn1
InChIKey: ZQZXUEWGYNOIRY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant butyrylcholinesterase
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 574.81, ALogP 5.04, HBA 8, HBD 2, PSA 90.46, QED 0.15
Compound (SMILES): CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2cccnc2)=CC1=O)Cc1cccnc1
InChIKey: VKEXSSDEPPNXTH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant butyrylcholinesterase
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 574.81, ALogP 5.04, HBA 8, HBD 2, PSA 90.46, QED 0.15
Compound (SMILES): CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2ccncc2)=CC1=O)Cc1ccncc1
InChIKey: PBZSJALBPJPRTC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant butyrylcholinesterase
Measurement: IC50 = 70100 nM (pChEMBL 4.150000095367432)
Descriptors: MW 574.81, ALogP 5.04, HBA 8, HBD 2, PSA 90.46, QED 0.15
Compound (SMILES): O=c1cc(-c2ccccc2)nc2ccccn12
InChIKey: VAKQBHALQXEEAG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR1 in Sprague-Dawley Albino rat kidney
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 222.25, ALogP 2.36, HBA 3, HBD 0, PSA 34.37, QED 0.63
Compound (SMILES): COc1ccc(-c2cc(=O)n3ccccc3n2)cc1
InChIKey: NLFCUULYXAZPBO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR1 in Sprague-Dawley Albino rat kidney
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 252.27, ALogP 2.37, HBA 4, HBD 0, PSA 43.6, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(=O)n3ccccc3n2)cc1OC
InChIKey: NGVUTRILHWQDDM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR1 in Sprague-Dawley Albino rat kidney
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.3, ALogP 2.38, HBA 5, HBD 0, PSA 52.83, QED 0.74
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)nc2ccccn12
InChIKey: IPWAZFNQCNMGAO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR1 in Sprague-Dawley Albino rat kidney
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 238.25, ALogP 2.07, HBA 4, HBD 1, PSA 54.6, QED 0.71
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)nc2ccccn12
InChIKey: SPWYSPNCDRPTFB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR1 in Sprague-Dawley Albino rat kidney
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 254.25, ALogP 1.77, HBA 5, HBD 2, PSA 74.83, QED 0.65
Compound (SMILES): O=c1cc(-c2ccccc2)nc2cccc(O)n12
InChIKey: ICCZOAPOLKXSDV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR1 in Sprague-Dawley Albino rat kidney
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 238.25, ALogP 2.07, HBA 4, HBD 1, PSA 54.6, QED 0.71
Compound (SMILES): COc1ccc(-c2cc(=O)n3c(O)cccc3n2)cc1
InChIKey: MNGKDPIZCOVQOG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR1 in Sprague-Dawley Albino rat kidney
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.27, ALogP 2.08, HBA 5, HBD 1, PSA 63.83, QED 0.77
Compound (SMILES): COc1ccc(-c2cc(=O)n3c(O)cccc3n2)cc1OC
InChIKey: GILXESBXUIWPKC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR1 in Sprague-Dawley Albino rat kidney
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.3, ALogP 2.08, HBA 6, HBD 1, PSA 73.06, QED 0.8
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)nc2cccc(O)n12
InChIKey: HEGTUAHEKXJZMT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR1 in Sprague-Dawley Albino rat kidney
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 254.25, ALogP 1.77, HBA 5, HBD 2, PSA 74.83, QED 0.69
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)nc2cccc(O)n12
InChIKey: LWRILJHIACEYMN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR1 in Sprague-Dawley Albino rat kidney
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.24, ALogP 1.48, HBA 6, HBD 3, PSA 95.06, QED 0.58
Compound (SMILES): O=c1cc(Cc2ccccc2)nc2cccc(O)n12
InChIKey: NHDPGJYRCRJULZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR1 in Sprague-Dawley Albino rat kidney
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 252.27, ALogP 1.99, HBA 4, HBD 1, PSA 54.6, QED 0.76
Compound (SMILES): COc1ccc(Cc2cc(=O)n3c(O)cccc3n2)cc1
InChIKey: KMFTVLAODFFKFV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR1 in Sprague-Dawley Albino rat kidney
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.3, ALogP 2, HBA 5, HBD 1, PSA 63.83, QED 0.8
Compound (SMILES): COc1ccc(Cc2cc(=O)n3c(O)cccc3n2)cc1OC
InChIKey: KZERQBOBYVKCRQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR1 in Sprague-Dawley Albino rat kidney
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.33, ALogP 2.01, HBA 6, HBD 1, PSA 73.06, QED 0.8
Compound (SMILES): O=c1cc(Cc2ccc(O)cc2)nc2cccc(O)n12
InChIKey: MCYZKHPHZKNHJC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR1 in Sprague-Dawley Albino rat kidney
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.27, ALogP 1.7, HBA 5, HBD 2, PSA 74.83, QED 0.74
Compound (SMILES): O=c1cc(Cc2ccc(O)c(O)c2)nc2cccc(O)n12
InChIKey: UVEXMMZNYHBCJO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR1 in Sprague-Dawley Albino rat kidney
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.27, ALogP 1.4, HBA 6, HBD 3, PSA 95.06, QED 0.62
Compound (SMILES): O=c1cc(-c2ccccc2)nc2c(O)cccn12
InChIKey: IBABINYRIHLPGY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR1 in Sprague-Dawley Albino rat kidney
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 238.25, ALogP 2.07, HBA 4, HBD 1, PSA 54.6, QED 0.71
Compound (SMILES): COc1ccc(-c2cc(=O)n3cccc(O)c3n2)cc1
InChIKey: IEZWPPCHBXRJJQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR1 in Sprague-Dawley Albino rat kidney
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.27, ALogP 2.08, HBA 5, HBD 1, PSA 63.83, QED 0.77
Compound (SMILES): COc1ccc(-c2cc(=O)n3cccc(O)c3n2)cc1OC
InChIKey: GBKLJPHQWDJTEH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR1 in Sprague-Dawley Albino rat kidney
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.3, ALogP 2.08, HBA 6, HBD 1, PSA 73.06, QED 0.8
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)nc2c(O)cccn12
InChIKey: NNJUEUJANCOLRE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR1 in Sprague-Dawley Albino rat kidney
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 254.25, ALogP 1.77, HBA 5, HBD 2, PSA 74.83, QED 0.69
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)nc2c(O)cccn12
InChIKey: XFUKFPDRBTVTLR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR1 in Sprague-Dawley Albino rat kidney
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.24, ALogP 1.48, HBA 6, HBD 3, PSA 95.06, QED 0.58
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)O2
InChIKey: GVJHHUAWPYXKBD-IHMCZWCLSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 430.72, ALogP 8.84, HBA 2, HBD 1, PSA 29.46, QED 0.36
Compound (SMILES): O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1cc2ccccc2s1
InChIKey: UUYFYCJBQNCVMV-RUZDIDTESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: Agonist activity at NK2 receptor in guinea pig smooth muscle
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 562.74, ALogP 3.51, HBA 6, HBD 3, PSA 99.77, QED 0.31
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2ccc(CO)cn2)CC1
InChIKey: OLGBZTBXIBPUCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in C6 cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 409.86, ALogP 3.1, HBA 4, HBD 2, PSA 65.46, QED 0.77
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2ccc(CF)cn2)CC1
InChIKey: XPMHHHJWQFUFAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in C6 cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 411.86, ALogP 4.08, HBA 3, HBD 1, PSA 45.23, QED 0.78
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2ccc(C(F)F)cn2)CC1
InChIKey: PRIWLPJHYPTEEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in C6 cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 429.85, ALogP 4.55, HBA 3, HBD 1, PSA 45.23, QED 0.69
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2ccc(Cl)cn2)CC1
InChIKey: SALDQMKGRXMXGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in C6 cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 414.28, ALogP 4.26, HBA 3, HBD 1, PSA 45.23, QED 0.8
Compound (SMILES): Cc1ccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nn1
InChIKey: UDSFREKDDUDKDN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in C6 cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 394.85, ALogP 3.31, HBA 4, HBD 1, PSA 58.12, QED 0.84
Compound (SMILES): Cc1cnc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1
InChIKey: WAAXKNFGOFTGLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from recombinant human 5HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by microbeta2 scintillation counting method
Measurement: Ki = 2.188 nM (pChEMBL 8.65999984741211)
Descriptors: MW 394.85, ALogP 3.31, HBA 4, HBD 1, PSA 58.12, QED 0.84
Compound (SMILES): CN1CCCc2cc(O)ccc2Cc2ccccc2CC1
InChIKey: GSJUQPJCKBBTAO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 281.4, ALogP 3.4, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: PPRRDFIXUUSXRA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 2434.6 nM (pChEMBL 5.610000133514404)
Descriptors: MW 390.41, ALogP 3.17, HBA 4, HBD 1, PSA 44.27, QED 0.74
Compound (SMILES): COc1ccc2c(c1)CCCN(C)CCc1ccccc1C2
InChIKey: CNKNJMJEVKMFAR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 295.43, ALogP 3.71, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CN1CCCc2ccccc2Cc2ccc(O)cc2CC1
InChIKey: HWJXQZBZKJYOMP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 281.4, ALogP 3.4, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): COc1ccc2c(c1)CCN(C)CCCc1ccccc1C2
InChIKey: IBGVTRNZLWEIPT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 295.43, ALogP 3.71, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CN1CCCc2ccccc2Cc2ccc(O)cc2CCC1
InChIKey: BHUNVFVEHNURLZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 295.43, ALogP 3.79, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): COc1ccc2c(c1)CCCN(C)CCCc1ccccc1C2
InChIKey: FTEVXGASDTUTGT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 309.45, ALogP 4.1, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): COc1ccc2c(c1)CCCN1CCCc3ccccc3C21
InChIKey: LQBNKUHZTYCCMU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 293.41, ALogP 3.98, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): Oc1ccc2c(c1)CCCNCCc1ccccc1C2
InChIKey: WQWCHMWUOFCWFU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 857 nM (pChEMBL 6.070000171661377)
Descriptors: MW 267.37, ALogP 3.06, HBA 2, HBD 2, PSA 32.26, QED 0.77
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2ncc(C(F)F)cn2)CC1
InChIKey: ALRMLGZWEBQTCK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in C6 cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 430.83, ALogP 3.94, HBA 4, HBD 1, PSA 58.12, QED 0.71
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2ncc(Cl)cn2)CC1
InChIKey: FEAAZFFFIOUJCT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in C6 cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 415.27, ALogP 3.66, HBA 4, HBD 1, PSA 58.12, QED 0.81
Compound (SMILES): COc1ccc(CCN2CCCc3ccccc3C2)cc1Cl
InChIKey: XJDSIWDPPZVMAG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 315.84, ALogP 4.34, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): COc1ccnc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)n1
InChIKey: SMNUZCNGNRFUPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in C6 cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 410.85, ALogP 3.01, HBA 5, HBD 1, PSA 67.35, QED 0.79
Compound (SMILES): COc1cc2c(cc1Cl)CCN1CCCc3ccccc3C21
InChIKey: CSMHWQDLHDNUCX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 313.83, ALogP 4.24, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CNc1ccnc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)n1
InChIKey: NCSRAJRGGJOJSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in C6 cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 409.87, ALogP 3.04, HBA 5, HBD 2, PSA 70.15, QED 0.77
Compound (SMILES): COc1ccc2c(c1)Cc1ccccc1CCCN(C)CC2
InChIKey: QQSOUFSETSWOJX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 1396 nM (pChEMBL 5.860000133514404)
Descriptors: MW 295.43, ALogP 3.71, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CN(C)c1ccnc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)n1
InChIKey: WWWGSEBHOSQKPN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in C6 cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 423.89, ALogP 3.07, HBA 5, HBD 1, PSA 61.36, QED 0.77
Compound (SMILES): CN1CCCc2ccccc2Cc2cc(O)ccc2CC1
InChIKey: WHCKEFZLQQCXGO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 281.4, ALogP 3.4, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2nccc(-c3ccco3)n2)CC1
InChIKey: JTBLAGDPFZXZCX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in C6 cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 446.88, ALogP 4.26, HBA 5, HBD 1, PSA 71.26, QED 0.61
Compound (SMILES): COc1cc2c(cc1OC)Cc1ccccc1CCCN(C)CC2
InChIKey: FUBQWNPFXKULIT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 1028 nM (pChEMBL 5.989999771118164)
Descriptors: MW 325.45, ALogP 3.72, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): CNc1nc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)ncc1C
InChIKey: SWBNDNDMOLRTNE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in C6 cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 423.89, ALogP 3.35, HBA 5, HBD 2, PSA 70.15, QED 0.75
Compound (SMILES): CNc1nc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)ncc1Cl
InChIKey: PCNIAOHOGYUOIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in C6 cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 444.31, ALogP 3.7, HBA 5, HBD 2, PSA 70.15, QED 0.71
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIKey: NTJOBXMMWNYJFB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.49, ALogP 1.29, HBA 6, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): CC(Cc1ccc(Oc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)cc1)NCC(O)c1cc(O)cc(O)c1
InChIKey: RELXGTOYBSZOIJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at adrenergic beta-2 receptor in guinea pig tracheal rings assessed as myorelaxing activity on carbachol-induced contraction
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 527.56, ALogP 2.6, HBA 10, HBD 4, PSA 169.06, QED 0.22
Compound (SMILES): CC(Cc1ccc(OCc2nonc2C(N)=O)cc1)NCC(O)c1cc(O)cc(O)c1
InChIKey: GSYYODOVGIEFQO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at adrenergic beta-2 receptor in guinea pig tracheal rings assessed as myorelaxing activity on carbachol-induced contraction
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 428.45, ALogP 1.41, HBA 9, HBD 5, PSA 163.96, QED 0.32
Compound (SMILES): COc1ccc(CN2C(=O)C(=O)c3ccccc32)cc1
InChIKey: UVWAONYGMZFGDE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Activation of human muscarinic M5 receptor expressed in CHO cells coexpressing Gq protein assessed as potentiation of acetylcholine-induced intracellular Ca2+ mobilization
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 267.28, ALogP 2.42, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): CC(Cc1ccc(OCc2no[n+]([O-])c2C(N)=O)cc1)NCC(O)c1cc(O)cc(O)c1
InChIKey: ATTPETUTYJEEIJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at adrenergic beta-2 receptor in guinea pig tracheal rings assessed as myorelaxing activity on carbachol-induced contraction
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 444.44, ALogP 0.65, HBA 9, HBD 5, PSA 178.01, QED 0.28
Compound (SMILES): Cc1nonc1COc1ccc(CC(C)NCC(O)c2cc(O)cc(O)c2)cc1
InChIKey: PZPZRVXQQPCERC-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at adrenergic beta-2 receptor in guinea pig tracheal rings assessed as myorelaxing activity on carbachol-induced contraction
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 399.45, ALogP 2.62, HBA 8, HBD 4, PSA 120.87, QED 0.43
Compound (SMILES): Cc1c(COc2ccc(CC(C)NCC(O)c3cc(O)cc(O)c3)cc2)no[n+]1[O-]
InChIKey: QBYBQBZWPRJWRE-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at adrenergic beta-2 receptor in guinea pig tracheal rings assessed as myorelaxing activity on carbachol-induced contraction
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 415.45, ALogP 1.86, HBA 8, HBD 4, PSA 134.92, QED 0.39
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: BMMUNRIWZAWCCV-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP D130V mutant by ATPase assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 315.32, ALogP 3.74, HBA 2, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): CN1CCC[C@H]1c1ccc2ncccc2c1
InChIKey: UFMVKWVVWRCTER-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 212.3, ALogP 3, HBA 2, HBD 0, PSA 16.13, QED 0.72
Compound (SMILES): CN1CCC[C@@H]1c1ccc2ncccc2c1
InChIKey: UFMVKWVVWRCTER-CQSZACIVSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 212.3, ALogP 3, HBA 2, HBD 0, PSA 16.13, QED 0.72
Compound (SMILES): C[N+]1(C)CCC[C@H]1c1ccc2ncccc2c1.[I-]
InChIKey: JRJSBNMZQDMDED-RSAXXLAASA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 227.33, ALogP 3.15, HBA 1, HBD 0, PSA 12.89, QED 0.68