lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C1=C(c2cncnc2)CC2CNCC1C2
InChIKey: BOLXMIIYJAOMEO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 201.27, ALogP 1.49, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): C1=C(c2ccncc2)CC2CNCC1C2
InChIKey: DYJPSVCASDBOSA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 200.29, ALogP 2.09, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): CN1CC2C=C(c3cnccc3C#N)CC(C2)C1
InChIKey: VSQMVWXIXKDVEZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in human HEK/RIC3 cells
Measurement: Ki = 4847 nM (pChEMBL 5.320000171661377)
Descriptors: MW 239.32, ALogP 2.31, HBA 3, HBD 0, PSA 39.92, QED 0.75
Compound (SMILES): N#Cc1ccncc1C1=CC2CNCC(C1)C2
InChIKey: CHUVPNWRFUBJRL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 225.3, ALogP 1.97, HBA 3, HBD 1, PSA 48.71, QED 0.79
Compound (SMILES): Fc1ccc(C2=CC3CNCC(C2)C3)cn1
InChIKey: CRPBMTGSCRKOBR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 99 nM (pChEMBL 7)
Descriptors: MW 218.28, ALogP 2.23, HBA 2, HBD 1, PSA 24.92, QED 0.73
Compound (SMILES): CN1CC2C=C(c3ccc(F)nc3)CC(C2)C1
InChIKey: GITHBFKKVBHLFE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 232.3, ALogP 2.58, HBA 2, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): Clc1ccc(C2=CC3CNCC(C2)C3)cn1
InChIKey: QCSSDCOJCQOKNU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 234.73, ALogP 2.75, HBA 2, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): CN1CC2C=C(c3ccc(Cl)nc3)CC(C2)C1
InChIKey: XOEJXZGEXAMGIL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 986 nM (pChEMBL 6.010000228881836)
Descriptors: MW 248.76, ALogP 3.09, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): COc1ccc(C2=CC3CNCC(C2)C3)cn1
InChIKey: PMMKTOLCURGBKI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 230.31, ALogP 2.1, HBA 3, HBD 1, PSA 34.15, QED 0.84
Compound (SMILES): COc1ccc(C2=CC3CC(C2)CN(C)C3)cn1
InChIKey: XZMYNLLVUGBWFQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 244.34, ALogP 2.45, HBA 3, HBD 0, PSA 25.36, QED 0.8
Compound (SMILES): Cc1ccc(C2=CC3CNCC(C2)C3)cn1
InChIKey: BEBIEORUESJWFE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 214.31, ALogP 2.4, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): C1=C(c2ccc(-c3ccccc3)nc2)CC2CNCC1C2
InChIKey: ULUVSICUEWOINW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 10861 nM (pChEMBL 4.960000038146973)
Descriptors: MW 276.38, ALogP 3.76, HBA 2, HBD 1, PSA 24.92, QED 0.9
Compound (SMILES): Clc1ccncc1C1=CC2CNCC(C1)C2
InChIKey: BHFQBHBXODOWRO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 234.73, ALogP 2.75, HBA 2, HBD 1, PSA 24.92, QED 0.81
Compound (SMILES): CN1CC2C=C(c3cnccc3Cl)CC(C2)C1
InChIKey: BHIGQRNBSBBYCZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 7234 nM (pChEMBL 5.139999866485596)
Descriptors: MW 248.76, ALogP 3.09, HBA 2, HBD 0, PSA 16.13, QED 0.76
Compound (SMILES): C1=C(c2cncc(-c3ccccc3)c2)CC2CNCC1C2
InChIKey: KEJDQVGYGBHLMC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 276.38, ALogP 3.76, HBA 2, HBD 1, PSA 24.92, QED 0.9
Compound (SMILES): FC(F)(F)c1cncc(C2=CC3CNCC(C2)C3)c1
InChIKey: DNTSAGFCYYBUKZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 268.28, ALogP 3.11, HBA 2, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): CN1CC2C=C(c3cncc(C#N)c3)CC(C2)C1
InChIKey: SMBPQHQVCQWZFD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 4502 nM (pChEMBL 5.349999904632568)
Descriptors: MW 239.32, ALogP 2.31, HBA 3, HBD 0, PSA 39.92, QED 0.75
Compound (SMILES): N#Cc1cncc(C2=C[C@@H]3CNC[C@H](C2)C3)c1
InChIKey: DEXLAAAKAUMETM-MNOVXSKESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 225.3, ALogP 1.97, HBA 3, HBD 1, PSA 48.71, QED 0.79
Compound (SMILES): C1=C(c2cccnc2)CC2CNCC1C2
InChIKey: RCSZDVCUNQPLHO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 200.29, ALogP 2.09, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): C1=C(c2cccnc2)C[C@@H]2CNC[C@H]1C2
InChIKey: RCSZDVCUNQPLHO-WDEREUQCSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05901
Assay: Displacement of [125I]epibatidine from human alpha6/alpha3beta2beta3 nAChR expressed in HEK293T cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 200.29, ALogP 2.09, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): C1=C(c2cccnc2)C[C@H]2CNC[C@@H]1C2
InChIKey: RCSZDVCUNQPLHO-MNOVXSKESA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05901
Assay: Displacement of [125I]epibatidine from human alpha6/alpha3beta2beta3 nAChR expressed in HEK293T cells
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 200.29, ALogP 2.09, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): CN1C[C@@H]2C=C(c3cccnc3)C[C@@H](C2)C1
InChIKey: PWXQAVZNBKKQOF-NWDGAFQWSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05901
Assay: Displacement of [125I]epibatidine from human alpha6/alpha3beta2beta3 nAChR expressed in HEK293T cells
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 214.31, ALogP 2.44, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): CN1C[C@H]2C=C(c3cccnc3)C[C@H](C2)C1
InChIKey: PWXQAVZNBKKQOF-NEPJUHHUSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05901
Assay: Displacement of [125I]epibatidine from human alpha6/alpha3beta2beta3 nAChR expressed in HEK293T cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 214.31, ALogP 2.44, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): COc1cncc(C2=CC3CNCC(C2)C3)c1
InChIKey: YSVOMDFBWJGXEL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 230.31, ALogP 2.1, HBA 3, HBD 1, PSA 34.15, QED 0.84
Compound (SMILES): COc1cncc(C2=CC3CC(C2)CN(C)C3)c1
InChIKey: PMQMQOADOYNRNP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 3641 nM (pChEMBL 5.440000057220459)
Descriptors: MW 244.34, ALogP 2.45, HBA 3, HBD 0, PSA 25.36, QED 0.8
Compound (SMILES): CC(C)Oc1cncc(C2=CC3CNCC(C2)C3)c1
InChIKey: LYGZRGMHPFAAMR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05901
Assay: Displacement of [125I]epibatidine from human alpha6/alpha3beta2beta3 nAChR expressed in HEK293T cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 258.37, ALogP 2.88, HBA 3, HBD 1, PSA 34.15, QED 0.9
Compound (SMILES): CC(C)Oc1cncc(C2=CC3CC(C2)CN(C)C3)c1
InChIKey: XKGJHXYHHLQEGC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05901
Assay: Displacement of [125I]epibatidine from human alpha6/alpha3beta2beta3 nAChR expressed in HEK293T cells
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 272.39, ALogP 3.22, HBA 3, HBD 0, PSA 25.36, QED 0.84
Compound (SMILES): C1=C(c2cncc(Oc3ccccc3)c2)CC2CNCC1C2
InChIKey: GTVWKLSULFFQST-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05901
Assay: Displacement of [125I]epibatidine from human alpha6/alpha3beta2beta3 nAChR expressed in HEK293T cells
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 292.38, ALogP 3.89, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): CN1CC2C=C(c3cncc(Oc4ccccc4)c3)CC(C2)C1
InChIKey: JPNUKJAOPRHHRY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 306.41, ALogP 4.23, HBA 3, HBD 0, PSA 25.36, QED 0.85
Compound (SMILES): C1=C(c2cncc(OCc3ccccc3)c2)CC2CNCC1C2
InChIKey: YCKUJRLTYLJWTR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 306.41, ALogP 3.67, HBA 3, HBD 1, PSA 34.15, QED 0.94
Compound (SMILES): CN1CC2C=C(c3cncc(OCc4ccccc4)c3)CC(C2)C1
InChIKey: JASZEBXICKBENQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 320.44, ALogP 4.02, HBA 3, HBD 0, PSA 25.36, QED 0.85
Compound (SMILES): COc1cc(C2=CC3CNCC(C2)C3)cnc1Cl
InChIKey: IMWUFTIDVKJBTJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 264.76, ALogP 2.76, HBA 3, HBD 1, PSA 34.15, QED 0.83
Compound (SMILES): COc1cc(C2=CC3CC(C2)CN(C)C3)cnc1Cl
InChIKey: DRZJLSBEDUUOBI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 1431 nM (pChEMBL 5.840000152587891)
Descriptors: MW 278.78, ALogP 3.1, HBA 3, HBD 0, PSA 25.36, QED 0.78
Compound (SMILES): Fc1cncc(C2=CC3CNCC(C2)C3)c1
InChIKey: ZLLCEWCZDFPICU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 218.28, ALogP 2.23, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): Fc1cncc(C2=C[C@H]3CNC[C@@H](C2)C3)c1
InChIKey: ZLLCEWCZDFPICU-VHSXEESVSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 218.28, ALogP 2.23, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): Fc1cncc(C2=C[C@@H]3CNC[C@H](C2)C3)c1
InChIKey: ZLLCEWCZDFPICU-ZJUUUORDSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 218.28, ALogP 2.23, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): CN1CC2C=C(c3cncc(F)c3)CC(C2)C1
InChIKey: ZMEGTXPZASMCHV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 1639 nM (pChEMBL 5.789999961853027)
Descriptors: MW 232.3, ALogP 2.58, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): Clc1cncc(C2=CC3CNCC(C2)C3)c1
InChIKey: PQBYYZBQJKBZMS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 234.73, ALogP 2.75, HBA 2, HBD 1, PSA 24.92, QED 0.81
Compound (SMILES): O=C1CC(c2ccccc2)CC2=C1C(c1ccccc1)N(C(=O)C(=O)N1c3ccccc3NC3=C(C(=O)CC(c4ccccc4)C3)C1c1ccccc1)c1ccccc1N2
InChIKey: VSTPVGPTBHNWOT-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by double-reciprocal Lineweaver-Burk plot
Measurement: Ki <= 12 nM (pChEMBL 7.921000003814697)
Descriptors: MW 786.93, ALogP 10.19, HBA 6, HBD 2, PSA 98.82, QED 0.17
Compound (SMILES): O=C1CC(c2ccccc2)CC2=C1C(c1ccccc1)Nc1ccccc1N2
InChIKey: CDXSQFDGKAZEGS-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by double-reciprocal Lineweaver-Burk plot
Measurement: Ki <= 12 nM (pChEMBL 7.921000003814697)
Descriptors: MW 366.46, ALogP 5.67, HBA 3, HBD 2, PSA 41.13, QED 0.61
Compound (SMILES): COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Cl)c1O
InChIKey: OSQNVTKXOKFBHH-LMKMVOKYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by spectrophotometric assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 446.93, ALogP 6.03, HBA 5, HBD 3, PSA 70.59, QED 0.46
Compound (SMILES): CN1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2F)C1
InChIKey: PZYNOSYZPXJRNG-NAHVQIJJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp method
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 492.98, ALogP 5, HBA 4, HBD 3, PSA 87.46, QED 0.33
Compound (SMILES): CN1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)C1
InChIKey: CTJRRDKOXVXXEW-HNAOKYFASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 474.99, ALogP 4.86, HBA 4, HBD 3, PSA 87.46, QED 0.35
Compound (SMILES): CN1C[C@@H](C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)C1
InChIKey: CTJRRDKOXVXXEW-RNMWKOHKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 474.99, ALogP 4.86, HBA 4, HBD 3, PSA 87.46, QED 0.35
Compound (SMILES): Cc1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1
InChIKey: GUGRIDDHBAACKA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His tagged full length human 11betaHSD1 incubated for 25 mins by HTRF assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 379.46, ALogP 3.43, HBA 4, HBD 2, PSA 84.22, QED 0.85
Compound (SMILES): CCc1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1
InChIKey: RZPNNMRUEBKYAY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His tagged full length human 11betaHSD1 incubated for 25 mins by HTRF assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 393.49, ALogP 3.69, HBA 4, HBD 2, PSA 84.22, QED 0.81
Compound (SMILES): CC(C)c1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1
InChIKey: GXJQVABKDDLQOJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His tagged full length human 11betaHSD1 incubated for 25 mins by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 407.51, ALogP 4.25, HBA 4, HBD 2, PSA 84.22, QED 0.78
Compound (SMILES): O=C(O)c1ccc(-n2ncc(C(=O)NC3C4CC5CC(C4)CC3C5)c2C2CC2)cc1
InChIKey: ZBXMYMGVIZIYNF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His tagged full length human 11betaHSD1 incubated for 25 mins by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 405.5, ALogP 4, HBA 4, HBD 2, PSA 84.22, QED 0.79
Compound (SMILES): O=C(O)c1ccc(-n2ncc(C(=O)NC3C4CC5CC(C4)CC3C5)c2C2CCC2)cc1
InChIKey: VLSZKRISTGXFJW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His tagged full length human 11betaHSD1 incubated for 25 mins by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 419.53, ALogP 4.39, HBA 4, HBD 2, PSA 84.22, QED 0.75
Compound (SMILES): O=C(O)c1ccc(-n2ncc(C(=O)NC3C4CC5CC(C4)CC3C5)c2C2CCCC2)cc1
InChIKey: YKRNKUQRDVITDV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His tagged full length human 11betaHSD1 incubated for 25 mins by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 433.55, ALogP 4.78, HBA 4, HBD 2, PSA 84.22, QED 0.71
Compound (SMILES): O=C(O)c1ccc(-n2ncc(C(=O)NC3C4CC5CC(C4)CC3C5)c2C(F)(F)F)cc1
InChIKey: BARFLFGXOAFAEM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His tagged full length human 11betaHSD1 incubated for 25 mins by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 433.43, ALogP 4.14, HBA 4, HBD 2, PSA 84.22, QED 0.76
Compound (SMILES): CC1(c2c(C(=O)NC3C4CC5CC(C4)CC3C5)cnn2-c2ccc(C(=O)O)cc2)CC1
InChIKey: VDIFOBFULIDFKJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His tagged full length human 11betaHSD1 incubated for 25 mins by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 419.53, ALogP 4.18, HBA 4, HBD 2, PSA 84.22, QED 0.76
Compound (SMILES): CC(C)(C)c1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1
InChIKey: XWBXJBSVYVJAMZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11betaHSD1 in human adipocytes assessed as cortisone to cortisol conversion by scintillation counting method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 421.54, ALogP 4.42, HBA 4, HBD 2, PSA 84.22, QED 0.77
Compound (SMILES): CCCSc1c(C(=O)NC2CCCCC2)cnn1C
InChIKey: JOUFSFRQCQLDRZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His tagged full length human 11betaHSD1 incubated for 25 mins by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 281.43, ALogP 2.98, HBA 4, HBD 1, PSA 46.92, QED 0.84
Compound (SMILES): CCCSc1c(C(=O)NC2CCCCC2)cnn1[C@H]1CC[C@@H](C(=O)O)CC1
InChIKey: HLKJXRGYFOSRLT-FZNQNYSPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His tagged full length human 11betaHSD1 incubated for 25 mins by HTRF assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 393.55, ALogP 4.26, HBA 5, HBD 2, PSA 84.22, QED 0.68
Compound (SMILES): CCCSc1c(C(=O)NC2CCCCC2)cnn1[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: HLKJXRGYFOSRLT-KOMQPUFPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His tagged full length human 11betaHSD1 incubated for 25 mins by HTRF assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 393.55, ALogP 4.26, HBA 5, HBD 2, PSA 84.22, QED 0.68
Compound (SMILES): CCCSc1c(C(=O)NC2CCCCC2)cnn1-c1ccc(C(=O)O)cc1
InChIKey: WRUCIVYHYJGMDK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His tagged full length human 11betaHSD1 incubated for 25 mins by HTRF assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 387.51, ALogP 4.14, HBA 5, HBD 2, PSA 84.22, QED 0.7
Compound (SMILES): CCCSc1c(C(=O)NC2CCCCC2)cnn1-c1cccc(C(=O)O)c1
InChIKey: BDZUZNJQNGZOIM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His tagged full length human 11betaHSD1 incubated for 25 mins by HTRF assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 387.51, ALogP 4.14, HBA 5, HBD 2, PSA 84.22, QED 0.7
Compound (SMILES): CCCSc1c(C(=O)N(C)C2CCCCC2)cnn1-c1ccc(C(=O)O)cc1
InChIKey: BICVKEYNPZYVKI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His tagged full length human 11betaHSD1 incubated for 25 mins by HTRF assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 401.53, ALogP 4.48, HBA 5, HBD 1, PSA 75.43, QED 0.69
Compound (SMILES): CCCSc1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1
InChIKey: PKLLEPPMXZIQLS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His tagged full length human 11betaHSD1 incubated for 25 mins by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 439.58, ALogP 4.63, HBA 5, HBD 2, PSA 84.22, QED 0.61
Compound (SMILES): CCCSc1c(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)cnn1-c1ccc(C(=O)O)cc1
InChIKey: ZTQWBDPYISENON-AKSATJCXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His tagged full length human 11betaHSD1 incubated for 25 mins by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 455.58, ALogP 3.74, HBA 6, HBD 3, PSA 104.45, QED 0.55
Compound (SMILES): CCCSc1c(C(=O)N[C@H]2C3CC4CC2C[C@](OC)(C4)C3)cnn1-c1ccc(C(=O)O)cc1
InChIKey: BVIYZCQLSQGNHS-WMZMXCJRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His tagged full length human 11betaHSD1 incubated for 25 mins by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 469.61, ALogP 4.4, HBA 6, HBD 2, PSA 93.45, QED 0.56
Compound (SMILES): CCCSc1c(C(=O)N[C@H]2C3CC4CC2C[C@](OC(F)F)(C4)C3)cnn1-c1ccc(C(=O)O)cc1
InChIKey: XJNWBFYGGYJKQG-RRFIMPCMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His tagged full length human 11betaHSD1 incubated for 25 mins by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 505.59, ALogP 4.99, HBA 6, HBD 2, PSA 93.45, QED 0.47
Compound (SMILES): CCCSc1c(C(=O)N[C@H]2C3CC4CC2C[C@](S(C)(=O)=O)(C4)C3)cnn1-c1ccc(C(=O)O)cc1
InChIKey: ROSPKPKXEDWIOX-WMZMXCJRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His tagged full length human 11betaHSD1 incubated for 25 mins by HTRF assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 517.67, ALogP 3.79, HBA 7, HBD 2, PSA 118.36, QED 0.51
Compound (SMILES): CCSc1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1
InChIKey: ANJZSVYAZIFZKL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His tagged full length human 11betaHSD1 incubated for 25 mins by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 425.55, ALogP 4.24, HBA 5, HBD 2, PSA 84.22, QED 0.68
Compound (SMILES): CSc1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1
InChIKey: LZRZLRDYRGYENN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His tagged full length human 11betaHSD1 incubated for 25 mins by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 411.53, ALogP 3.85, HBA 5, HBD 2, PSA 84.22, QED 0.73
Compound (SMILES): NC(=O)N1c2ccccc2C=Cc2cc(F)ccc21
InChIKey: GFVQVDWAORKAFU-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 254.26, ALogP 3.53, HBA 1, HBD 1, PSA 46.33, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc3cccnn23)nn1
InChIKey: XKCPEVHEMILVAL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 92.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 575.6, ALogP 4.3, HBA 9, HBD 1, PSA 96.48, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc3ncccn23)nn1
InChIKey: HXVYZZYPRMCJGZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 95.7 nM (pChEMBL 7.019999980926514)
Descriptors: MW 575.6, ALogP 4.3, HBA 9, HBD 1, PSA 96.48, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn3cccnc23)nn1
InChIKey: KGUOPPORYLAEOV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 575.6, ALogP 4.3, HBA 9, HBD 1, PSA 96.48, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc3ccccn23)nn1
InChIKey: WTEAUFXGRKOZNT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 574.61, ALogP 4.91, HBA 8, HBD 1, PSA 83.59, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc(N)nc2)nn1
InChIKey: ZLMYOQZUWFEOHX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 551.58, ALogP 3.63, HBA 9, HBD 2, PSA 118.09, QED 0.37
Compound (SMILES): CNc1ncc(-c2cn(-c3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)nn2)cn1
InChIKey: LFLRMYZNGFXKMP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 565.6, ALogP 4.09, HBA 9, HBD 2, PSA 104.1, QED 0.35
Compound (SMILES): CCNc1ncc(-c2cn(-c3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)nn2)cn1
InChIKey: KJOGLHQXZFOMRY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 579.63, ALogP 4.48, HBA 9, HBD 2, PSA 104.1, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc(NC3CC3)nc2)nn1
InChIKey: YLGBXIFLTCUQDE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 89.4 nM (pChEMBL 7.050000190734863)
Descriptors: MW 591.64, ALogP 4.63, HBA 9, HBD 2, PSA 104.1, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc(NC(C)C)nc2)nn1
InChIKey: FVOSLYACENHGIN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 593.66, ALogP 4.87, HBA 9, HBD 2, PSA 104.1, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc(NC3CCCCC3)nc2)nn1
InChIKey: MWUBHDHHMFIRMG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 633.72, ALogP 5.8, HBA 9, HBD 2, PSA 104.1, QED 0.25
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc(NCc3ccccc3)nc2)nn1
InChIKey: JRJBXDYPYRFVHH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 641.7, ALogP 5.66, HBA 9, HBD 2, PSA 104.1, QED 0.21
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc(N3CCCCC3)nc2)nn1
InChIKey: BXKGOZLXSUGMSZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 619.7, ALogP 5.04, HBA 9, HBD 1, PSA 95.31, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc3ncnn3c2)nn1
InChIKey: MIARGORLLRWINC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 576.59, ALogP 3.7, HBA 10, HBD 1, PSA 109.37, QED 0.33
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc3[nH]ccc3c2)nn1
InChIKey: JGXRYYVIMAYABB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 574.61, ALogP 5.14, HBA 7, HBD 2, PSA 94.97, QED 0.29
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-n1cc(-c2ccc3[nH]ccc3c2)nn1
InChIKey: SPWAAJJVMPKJIU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 573.62, ALogP 5.74, HBA 6, HBD 2, PSA 82.08, QED 0.27
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-n1cc(-c2ccc3[nH]ncc3c2)nn1
InChIKey: CDXRBIMKCWWDMY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 574.61, ALogP 5.14, HBA 7, HBD 2, PSA 94.97, QED 0.29
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc3[nH]ncc3c2)nn1
InChIKey: LQBDBQSMCXTVKB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 575.6, ALogP 4.53, HBA 8, HBD 2, PSA 107.86, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc3[nH]nc(C)c3c2)nn1
InChIKey: XJPZWFIHWISMOH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 2.18 nM (pChEMBL 8.65999984741211)
Descriptors: MW 589.63, ALogP 4.84, HBA 8, HBD 2, PSA 107.86, QED 0.29
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCCC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc3[nH]ncc3c2)nn1
InChIKey: ZVLDJWAUCMOGIZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 546.56, ALogP 5.38, HBA 7, HBD 2, PSA 104.62, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CC[C@H](N(C)C)C3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc3[nH]ncc3c2)nn1
InChIKey: WKTHEPAGRCQCOF-DEOSSOPVSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 5.09 nM (pChEMBL 8.289999961853027)
Descriptors: MW 589.63, ALogP 4.92, HBA 8, HBD 2, PSA 107.86, QED 0.28
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CC[C@@H](N(C)C)C3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc3[nH]ncc3c2)nn1
InChIKey: WKTHEPAGRCQCOF-XMMPIXPASA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 589.63, ALogP 4.92, HBA 8, HBD 2, PSA 107.86, QED 0.28
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCCCC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc3[nH]ncc3c2)nn1
InChIKey: XVCPZFLMAOLHQX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 560.58, ALogP 5.77, HBA 7, HBD 2, PSA 104.62, QED 0.27
Compound (SMILES): O=C(CC(c1ccc2ccccc2c1)C(C(=O)O)C(=O)O)c1ccc(I)cc1
InChIKey: XUXYLJKUDQCOMY-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Increase in thermal stability of PDK1 by differential scanning fluorimetry
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 488.28, ALogP 4.59, HBA 3, HBD 2, PSA 91.67, QED 0.29
Compound (SMILES): O=C(CC(c1ccccc1)C(C(=O)O)C(=O)O)c1ccc(C(F)(F)F)cc1
InChIKey: MLJPLHGJBUWCBA-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Increase in thermal stability of PDK1 by differential scanning fluorimetry
Measurement: EC50 = 85800 nM (pChEMBL 4.070000171661377)
Descriptors: MW 380.32, ALogP 3.85, HBA 3, HBD 2, PSA 91.67, QED 0.56
Compound (SMILES): O=C(CC(c1ccccc1)C(C(=O)O)C(=O)O)c1ccc(I)cc1
InChIKey: RLEQHNWKPHJQER-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Increase in thermal stability of PDK1 by differential scanning fluorimetry
Measurement: EC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 438.22, ALogP 3.43, HBA 3, HBD 2, PSA 91.67, QED 0.39
Compound (SMILES): O=C(CC(c1ccccc1)C(C(=O)O)C(=O)O)c1ccc2c(c1)[nH]c1ccccc12
InChIKey: OBMGEBSSWPCBJP-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Increase in thermal stability of PDK1 by differential scanning fluorimetry
Measurement: EC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 401.42, ALogP 4.46, HBA 3, HBD 3, PSA 107.46, QED 0.31
Compound (SMILES): C[C@@]1(CO)NC[C@H](O)[C@H]1O
InChIKey: LDCCTFVPMAHPSF-JKUQZMGJSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase using sucrose as substrate
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 147.17, ALogP -1.94, HBA 4, HBD 4, PSA 72.72, QED 0.35
Compound (SMILES): OC[C@@H]1N[C@@H](CCCCc2ccccc2)[C@H](O)[C@H]1O
InChIKey: CATONQSSWBTCAE-AJNGGQMLSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase using sucrose as substrate
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 265.35, ALogP 0.45, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): CC(C)CCC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: JLFGJGJPCNORDM-NAKRPEOUSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase using sucrose as substrate
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 217.31, ALogP -0.13, HBA 4, HBD 4, PSA 72.72, QED 0.52
Compound (SMILES): CCC[C@H](O)[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: ADHBBGZXYNTTLK-LJASKYJCSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase using sucrose as substrate
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 205.25, ALogP -1.8, HBA 5, HBD 5, PSA 92.95, QED 0.37
Compound (SMILES): CCC[C@@H](O)[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: ADHBBGZXYNTTLK-BGKGJTHRSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase using sucrose as substrate
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 205.25, ALogP -1.8, HBA 5, HBD 5, PSA 92.95, QED 0.37
Compound (SMILES): CCCCCCCC[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: IIHXPVAHXKBRBL-RKQHYHRCSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase using sucrose as substrate
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 275.39, ALogP 0.15, HBA 5, HBD 5, PSA 92.95, QED 0.41
Compound (SMILES): CCCCN1C[C@H](O)[C@@H](O)[C@@H]1CO
InChIKey: AORXTDSJOOFVRB-CIUDSAMLSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase using sucrose as substrate
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 189.25, ALogP -0.82, HBA 4, HBD 3, PSA 63.93, QED 0.54
Compound (SMILES): N#Cc1cc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)ccn1
InChIKey: IENQHTKISQTRDU-XGTKUTNFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]DPN from kappa opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 472.55, ALogP 2.02, HBA 7, HBD 3, PSA 118.71, QED 0.62
Compound (SMILES): CCN(C)C(=O)Oc1cccc2c1C(CCC(=O)OC)CN2C.Cl
InChIKey: LMUIGNVZNKCFIM-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BuChE after 120 mins by Ellman's method
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 320.39, ALogP 2.62, HBA 5, HBD 0, PSA 59.08, QED 0.78
Compound (SMILES): CCOC(=O)CCC1CNc2cccc(OC(=O)N(C)CC)c21.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: UQCHUGQYUQVCDJ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BuChE after 120 mins by Ellman's method
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 320.39, ALogP 2.99, HBA 5, HBD 1, PSA 67.87, QED 0.82
Compound (SMILES): CCN(C)C(=O)Oc1cccc2c1C(CCC(=O)O)CN2.Cl
InChIKey: WISYKHVUMOKRMA-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BuChE after 120 mins by Ellman's method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 292.34, ALogP 2.51, HBA 4, HBD 2, PSA 78.87, QED 0.87
Compound (SMILES): CCN(C)C(=O)Oc1cccc2c1C(CCC(=O)O)CN2C.Cl
InChIKey: OQTJVPKDIBQUBB-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BuChE after 120 mins by Ellman's method
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 306.36, ALogP 2.54, HBA 4, HBD 1, PSA 70.08, QED 0.9
Compound (SMILES): CCN(C)C(=O)Oc1cccc2c1C(CCC(N)=O)CN2.Cl
InChIKey: GFQVQAUXSJJAAH-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BuChE after 120 mins by Ellman's method
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 291.35, ALogP 1.91, HBA 4, HBD 2, PSA 84.66, QED 0.87
Compound (SMILES): CCCCN(C)C(=O)Oc1cccc2c1C(CCC(=O)OC)CN2C.Cl
InChIKey: SNYDVYXFPRYTCZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 120 mins by Ellman's method
Measurement: IC50 = 68100 nM (pChEMBL 4.170000076293945)
Descriptors: MW 348.44, ALogP 3.4, HBA 5, HBD 0, PSA 59.08, QED 0.71
Compound (SMILES): COC(=O)CCC1CNc2cccc(OC(=O)N(C)c3ccc(OC)cc3)c21.Cl
InChIKey: BQVYQYLLSTYSJW-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BuChE after 120 mins by Ellman's method
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 384.43, ALogP 3.79, HBA 6, HBD 1, PSA 77.1, QED 0.76
Compound (SMILES): COc1ccc(N(C)C(=O)Oc2cccc3c2C(CCC(=O)O)CN3)cc1.Cl
InChIKey: IHGPZNUGINMIFO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 120 mins by Ellman's method
Measurement: IC50 = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 370.41, ALogP 3.7, HBA 5, HBD 2, PSA 88.1, QED 0.81
Compound (SMILES): CCN(C)C(=O)Oc1ccc2c(c1)NCC2CCC(=O)OC.Cl
InChIKey: WQMIOYNNESWTOQ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BuChE after 120 mins by Ellman's method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 306.36, ALogP 2.6, HBA 5, HBD 1, PSA 67.87, QED 0.85
Compound (SMILES): CCN(C)C(=O)Oc1ccc2c(c1)NCC2CCC(=O)O.Cl
InChIKey: MUDJVZXEMRCOTA-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BuChE after 120 mins by Ellman's method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 292.34, ALogP 2.51, HBA 4, HBD 2, PSA 78.87, QED 0.87
Compound (SMILES): CCCCN(C)C(=O)Oc1ccc2c(c1)NCC2CCC(=O)OC.Cl
InChIKey: ZIVDFTFIOOCRJA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 120 mins by Ellman's method
Measurement: IC50 = 62300 nM (pChEMBL 4.210000038146973)
Descriptors: MW 334.42, ALogP 3.38, HBA 5, HBD 1, PSA 67.87, QED 0.77
Compound (SMILES): CCCCN(C)C(=O)Oc1ccc2c(c1)N(C)CC2CCC(=O)OC.Cl
InChIKey: NBJWXULPDMULSY-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BuChE after 120 mins by Ellman's method
Measurement: IC50 = 66800 nM (pChEMBL 4.170000076293945)
Descriptors: MW 348.44, ALogP 3.4, HBA 5, HBD 0, PSA 59.08, QED 0.71
Compound (SMILES): COC(=O)CCC1CNc2cc(OC(=O)N(C)c3ccc(OC)cc3)ccc21.Cl
InChIKey: WRDDIIBXFGMMIR-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BuChE after 120 mins by Ellman's method
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 384.43, ALogP 3.79, HBA 6, HBD 1, PSA 77.1, QED 0.76