lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)cc1N1CCN(C)CC1
InChIKey: PGAUZNVGTNAJSV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity towards cloned human 5-HT1B receptor using [3H]5-carboximidotryptamine as radioligand
Measurement: Ki = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 427.52, ALogP 2.94, HBA 5, HBD 1, PSA 51.29, QED 0.81
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(C[N+](C)(C)C)c2)[C@H]1O
InChIKey: RSJVSTOAHIAVMH-FQLXRVMXSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 515.78, ALogP 5.61, HBA 4, HBD 1, PSA 57.61, QED 0.42
Compound (SMILES): CCCCCOc1ccccc1C(O)CC#CCCCC(=O)OC
InChIKey: ZQRYAWVNSTVEIJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro effective concentration against human peroxisome proliferator activated receptor alpha/Gal4 in transactivation assay
Measurement: EC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 332.44, ALogP 4.03, HBA 4, HBD 1, PSA 55.76, QED 0.4
Compound (SMILES): CCCCCOc1ncccc1C(O)CC#CCCCC(=O)OC
InChIKey: YEVFWPNBOURHOL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro effective concentration against human peroxisome proliferator activated receptor alpha/Gal4 in transactivation assay
Measurement: EC50 = 1632 nM (pChEMBL 5.789999961853027)
Descriptors: MW 333.43, ALogP 3.42, HBA 5, HBD 1, PSA 68.65, QED 0.4
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1ncc2cccnc2c1O
InChIKey: AGPDHYVMIWYSBH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer for HIV-1 integrase
Measurement: IC50 = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 297.29, ALogP 2.4, HBA 4, HBD 2, PSA 75.11, QED 0.78
Compound (SMILES): CC1CCN(C(=O)C2CCCCC2)c2c(CCN3CCN(c4nsc5ccccc45)CC3)cccc21
InChIKey: NUULIEKFIPBBLV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 502.73, ALogP 6.08, HBA 5, HBD 0, PSA 39.68, QED 0.42
Compound (SMILES): CC(=O)N1CCC(C)c2cc(F)cc(CCN3CCN(c4nsc5ccccc45)CC3)c21
InChIKey: BETWUWMSXSUSED-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 452.6, ALogP 4.66, HBA 5, HBD 0, PSA 39.68, QED 0.58
Compound (SMILES): c1ccc(-c2cnc3cc4c(cc3n2)C2CNCC4C2)cc1
InChIKey: DZOIXMFLZXPBOX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity to rat cortex Nicotinic acetylcholine receptor alpha4-beta2 using [3H]-nicotine
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 287.37, ALogP 3.47, HBA 3, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)CCC(=O)NO)cc1
InChIKey: QFCZCAQONLOMIR-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity towards (MMP-1) matrix metalloprotease-1
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 259.28, ALogP 0.36, HBA 5, HBD 2, PSA 92.7, QED 0.59
Compound (SMILES): c1cc(-c2cnc3cc4c(cc3n2)C2CNCC4C2)c[nH]1
InChIKey: YYWDSYCXFGGAQR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity to rat cortex Nicotinic acetylcholine receptor alpha4-beta2 using [3H]-nicotine
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 276.34, ALogP 2.8, HBA 3, HBD 2, PSA 53.6, QED 0.72
Compound (SMILES): O=C1CC(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c3ncccc23)NC(=O)N1
InChIKey: WFUUYLPFCWILPL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer for HIV-1 integrase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 409.38, ALogP 1.68, HBA 6, HBD 4, PSA 133.31, QED 0.52
Compound (SMILES): CN1C(=O)NC(=O)CC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc12
InChIKey: UWEUYZOZQMIHHL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer for HIV-1 integrase
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 423.4, ALogP 2.02, HBA 6, HBD 3, PSA 124.52, QED 0.59
Compound (SMILES): CC(=O)N1CCC(C)c2c(C)ccc(CCN3CCN(c4noc5ccccc45)CC3)c21
InChIKey: ZEBDIAQRPDZLLQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 432.57, ALogP 4.36, HBA 5, HBD 0, PSA 52.82, QED 0.61
Compound (SMILES): CC(=O)N1CCC(C)c2cc(Cl)cc(CCN3CCN(c4nsc5ccccc45)CC3)c21
InChIKey: GFDDZADQGGCPPA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against Dopamine receptor D2 expressed in CHO cells
Measurement: Ki > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 469.05, ALogP 5.17, HBA 5, HBD 0, PSA 39.68, QED 0.53
Compound (SMILES): Clc1ccc(-c2cnc3cc4c(cc3n2)C2CNCC4C2)cc1
InChIKey: KRTNVYWSXBMSAW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity to rat cortex Nicotinic acetylcholine receptor alpha4-beta2 using [3H]-nicotine
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 321.81, ALogP 4.12, HBA 3, HBD 1, PSA 37.81, QED 0.73
Compound (SMILES): COc1ccc(-c2cnc3cc4c(cc3n2)C2CNCC4C2)cc1
InChIKey: OVPNVJASJYYNNC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity to rat cortex Nicotinic acetylcholine receptor alpha4-beta2 using [3H]-nicotine
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 317.39, ALogP 3.48, HBA 4, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): CN1C(=O)CC(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c3ncccc23)NC1=O
InChIKey: NUEAXWSMEDAKSG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer for HIV-1 integrase
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 423.4, ALogP 2.02, HBA 6, HBD 3, PSA 124.52, QED 0.59
Compound (SMILES): CN1C(=O)CC(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c3ncccc23)N(C)C1=O
InChIKey: LGQWHMWVBRHRMJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer for HIV-1 integrase
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 437.43, ALogP 2.36, HBA 6, HBD 2, PSA 115.73, QED 0.65
Compound (SMILES): CC(=O)N1CCC(C)c2cc(F)cc(CCN3CCN(c4noc5ccccc45)CC3)c21
InChIKey: DXQITHRANRYTGO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 436.53, ALogP 4.19, HBA 5, HBD 0, PSA 52.82, QED 0.61
Compound (SMILES): CC(=O)N1CCC(c2ccccc2)c2cccc(CCN3CCN(c4nsc5ccccc45)CC3)c21
InChIKey: VCDWPVFNXMVFOB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 496.68, ALogP 5.55, HBA 5, HBD 0, PSA 39.68, QED 0.36
Compound (SMILES): Clc1ccc(-c2cnc3cc4c(cc3n2)C2CNCC4C2)c(Cl)c1
InChIKey: DARDPWIATXWZOT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity to rat cortex Nicotinic acetylcholine receptor alpha4-beta2 using [3H]-nicotine
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 356.26, ALogP 4.78, HBA 3, HBD 1, PSA 37.81, QED 0.68
Compound (SMILES): Oc1cnc2cc3c(cc2n1)C1CNCC3C1
InChIKey: GKJIHIDMYKLTHW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity to rat cortex Nicotinic acetylcholine receptor alpha4-beta2 using [3H]-nicotine
Measurement: Ki < 6 nM (pChEMBL 8.222000122070312)
Descriptors: MW 227.27, ALogP 1.51, HBA 4, HBD 2, PSA 58.04, QED 0.72
Compound (SMILES): Cc1nc2cc3c(cc2nc1C)C1CNCC3C1
InChIKey: GZAHUQFGFBFMCD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 239.32, ALogP 2.42, HBA 3, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): CC(=O)N1CCC(C)c2c(C)ccc(CCN3CCN(c4nsc5ccccc45)CC3)c21
InChIKey: WGKKVLJBBALZSS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 448.64, ALogP 4.83, HBA 5, HBD 0, PSA 39.68, QED 0.57
Compound (SMILES): COc1ccc(COC[C@@H]2CCc3nc(-c4ccc(F)cc4)c(-c4ccnc(N)n4)n32)cc1
InChIKey: BKLYUVKUMMLBIJ-IBGZPJMESA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibitory activity against c-Jun N-terminal kinase 3 at a concentration of 1.0 uM 
Measurement: IC50 = 61.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 445.5, ALogP 4.44, HBA 7, HBD 1, PSA 88.08, QED 0.45
Compound (SMILES): c1cnc2cc3c(cc2c1)C1CNCC3C1
InChIKey: RTCXNGZZRYKNDZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity to rat cortex Nicotinic acetylcholine receptor alpha4-beta2 using [3H]-nicotine
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 210.28, ALogP 2.41, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): Oc1ccc2cc3c(cc2n1)C1CNCC3C1
InChIKey: SMACJRJUIUCUKX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity to rat cortex Nicotinic acetylcholine receptor alpha4-beta2 using [3H]-nicotine
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 226.28, ALogP 2.11, HBA 3, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): Clc1ccc2cc3c(cc2n1)C1CNCC3C1
InChIKey: SRJJMFYWQLESEK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity to rat cortex Nicotinic acetylcholine receptor alpha4-beta2 using [3H]-nicotine
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 244.72, ALogP 3.06, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): CC#COc1ccc(C(=O)NCC(=O)NO)cc1
InChIKey: UPZQVOAEBSPIIR-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against (MMP-1) matrix metalloprotease-1
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 248.24, ALogP 0.28, HBA 4, HBD 3, PSA 87.66, QED 0.41
Compound (SMILES): COc1ccc(COC[C@H]2CCc3nc(-c4ccc(F)cc4)c(-c4ccnc(N)n4)n32)cc1
InChIKey: BKLYUVKUMMLBIJ-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibitory activity against c-Jun N-terminal kinase 3 at a concentration of 1.0 uM 
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 445.5, ALogP 4.44, HBA 7, HBD 1, PSA 88.08, QED 0.45
Compound (SMILES): Cc1ccc2cc3c(cc2n1)C1CNCC3C1
InChIKey: ZESXLBONCPGUND-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity to rat cortex Nicotinic acetylcholine receptor alpha4-beta2 using [3H]-nicotine
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 224.31, ALogP 2.72, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): COc1ccc2cc3c(cc2n1)C1CNCC3C1
InChIKey: CAONSCPWSFMLMS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity to rat cortex Nicotinic acetylcholine receptor alpha4-beta2 using [3H]-nicotine
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 240.31, ALogP 2.42, HBA 3, HBD 1, PSA 34.15, QED 0.83
Compound (SMILES): CCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@H](COCc2ccc(OC)cc2)CC3)n1
InChIKey: HYYRJELYMNIRGB-QFIPXVFZSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibitory activity against c-Jun N-terminal kinase 3 at a concentration of 1.0 uM 
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 487.58, ALogP 5.68, HBA 7, HBD 1, PSA 74.09, QED 0.31
Compound (SMILES): Cc1cnc2cc3c(cc2c1)C1CNCC3C1
InChIKey: NUFWCVUEIDICOH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity to rat cortex Nicotinic acetylcholine receptor alpha4-beta2 using [3H]-nicotine
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 224.31, ALogP 2.72, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): CCc1cnc2cc3c(cc2c1)C1CNCC3C1
InChIKey: RAGYLUOTYIODHC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity to rat cortex Nicotinic acetylcholine receptor alpha4-beta2 using [3H]-nicotine
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 238.33, ALogP 2.97, HBA 2, HBD 1, PSA 24.92, QED 0.83
Compound (SMILES): c1ccc(-c2cnc3cc4c(cc3c2)C2CNCC4C2)cc1
InChIKey: XHYZRGYNDDTAST-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity to rat cortex Nicotinic acetylcholine receptor alpha4-beta2 using [3H]-nicotine
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 286.38, ALogP 4.08, HBA 2, HBD 1, PSA 24.92, QED 0.73
Compound (SMILES): O=C1CCc2cccc(CCN3CCN(c4nsc5ccccc45)CC3)c2N1
InChIKey: KFURNDMKXUAAPV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against Dopamine receptor D2 expressed in CHO cells
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 392.53, ALogP 3.55, HBA 5, HBD 1, PSA 48.47, QED 0.74
Compound (SMILES): CC1CC(=O)Nc2c(CCN3CCN(c4nsc5ccccc45)CC3)cccc21
InChIKey: KSEHPHIHVMQGKQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 406.56, ALogP 4.11, HBA 5, HBD 1, PSA 48.47, QED 0.71
Compound (SMILES): CCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@@H](COCc2ccc(OC)cc2)CC3)n1
InChIKey: HYYRJELYMNIRGB-JOCHJYFZSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibitory activity against c-Jun N-terminal kinase 3 at a concentration of 1.0 uM 
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 487.58, ALogP 5.68, HBA 7, HBD 1, PSA 74.09, QED 0.31
Compound (SMILES): CCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@H](CO)CC3)n1
InChIKey: AMLKAXKHAOGCFY-HNNXBMFYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibitory activity against c-Jun N-terminal kinase 3 at a concentration of 1.0 uM 
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 367.43, ALogP 3.45, HBA 6, HBD 2, PSA 75.86, QED 0.7
Compound (SMILES): Cc1ccnc2cc3c(cc12)C1CNCC3C1
InChIKey: UQXJKZHLOQRMTO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity to rat cortex Nicotinic acetylcholine receptor alpha4-beta2 using [3H]-nicotine
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 224.31, ALogP 2.72, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): c1nc2cc3c(cc2[nH]1)C1CNCC3C1
InChIKey: SPAMUHJHVULSFR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 199.26, ALogP 1.74, HBA 2, HBD 2, PSA 40.71, QED 0.68
Compound (SMILES): Cn1cnc2cc3c(cc21)C1CNCC3C1
InChIKey: MUAAOAJMVIAASD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 213.28, ALogP 1.75, HBA 3, HBD 1, PSA 29.85, QED 0.72
Compound (SMILES): Oc1ccc2nc(-c3cc(F)c(O)c(F)c3)cc(Br)c2c1
InChIKey: ARUPPRMAGGCRJE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human Estrogen receptor beta
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 352.13, ALogP 4.35, HBA 3, HBD 2, PSA 53.35, QED 0.68
Compound (SMILES): C=Cc1cc(-c2ccc(O)cc2)nc2ccc(O)cc12
InChIKey: MPGOJACGGLDRIE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human Estrogen receptor beta
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 263.3, ALogP 3.96, HBA 3, HBD 2, PSA 53.35, QED 0.74
Compound (SMILES): C=Cc1cc(-c2ccc(O)c(F)c2)nc2ccc(O)cc12
InChIKey: ITPVBYCHHVQBJU-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human Estrogen receptor beta
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 281.29, ALogP 4.1, HBA 3, HBD 2, PSA 53.35, QED 0.74
Compound (SMILES): CC1CC(=O)Nc2c(CCN3CCN(c4nsc5ccccc45)CC3)cc(F)cc21
InChIKey: AMUFJSCMOPQLMQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 424.55, ALogP 4.25, HBA 5, HBD 1, PSA 48.47, QED 0.68
Compound (SMILES): CC1Cc2cccc(CCN3CCN(c4nsc5ccccc45)CC3)c2NC1=O
InChIKey: LADOJIGNBBJTQR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 406.56, ALogP 3.79, HBA 5, HBD 1, PSA 48.47, QED 0.72
Compound (SMILES): CCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@@H](CO)CC3)n1
InChIKey: AMLKAXKHAOGCFY-OAHLLOKOSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibitory activity against c-Jun N-terminal kinase 3 at a concentration of 1.0 uM 
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 367.43, ALogP 3.45, HBA 6, HBD 2, PSA 75.86, QED 0.7
Compound (SMILES): [N-]=[N+]=Nc1cccc(-c2ncn(CCCNC(=O)c3ccc(I)cc3)c2-c2ccncc2)c1
InChIKey: LUMGXWHASLYPJW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against p38 at a concentration of 1.0 uM 
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 549.38, ALogP 5.98, HBA 5, HBD 1, PSA 108.57, QED 0.1
Compound (SMILES): CCCn1cnc2cc3c(cc21)C1CNCC3C1
InChIKey: WBYFNWHZLPPQST-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 241.34, ALogP 2.62, HBA 3, HBD 1, PSA 29.85, QED 0.88
Compound (SMILES): CCCCn1cnc2cc3c(cc21)C1CNCC3C1
InChIKey: SLRAKVICRDZWAA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 255.36, ALogP 3.01, HBA 3, HBD 1, PSA 29.85, QED 0.91
Compound (SMILES): CC(C)Cn1cnc2cc3c(cc21)C1CNCC3C1
InChIKey: KTCKWEYGXKJYMD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 255.36, ALogP 2.87, HBA 3, HBD 1, PSA 29.85, QED 0.89
Compound (SMILES): CCc1cc(-c2ccc(O)cc2)nc2ccc(O)cc12
InChIKey: JHGHNHLKUJDBRE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human Estrogen receptor beta
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 265.31, ALogP 3.88, HBA 3, HBD 2, PSA 53.35, QED 0.74
Compound (SMILES): CCc1cc(-c2ccc(O)c(F)c2)nc2ccc(O)cc12
InChIKey: NWNQLXSQYAFDTB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human Estrogen receptor beta
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 283.3, ALogP 4.01, HBA 3, HBD 2, PSA 53.35, QED 0.75
Compound (SMILES): C#Cc1cc(-c2ccc(O)cc2)nc2ccc(O)cc12
InChIKey: LZRCWCHYOCKNED-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human Estrogen receptor beta
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 261.28, ALogP 3.29, HBA 3, HBD 2, PSA 53.35, QED 0.66
Compound (SMILES): CC1CC(=O)N(C)c2c(CCN3CCN(c4nsc5ccccc45)CC3)cccc21
InChIKey: XMEJLZITUOYZLM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 420.58, ALogP 4.13, HBA 5, HBD 0, PSA 39.68, QED 0.64
Compound (SMILES): O=C1CC(c2ccccc2)c2cccc(CCN3CCN(c4nsc5ccccc45)CC3)c2N1
InChIKey: TWLLJXZOTXAUCG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 468.63, ALogP 5.14, HBA 5, HBD 1, PSA 48.47, QED 0.44
Compound (SMILES): O=C(NCCCn1cnc(-c2ccc(F)cc2)c1-c1ccncc1)c1ccccc1
InChIKey: VLMWLALTUHMVKC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 400.46, ALogP 4.57, HBA 4, HBD 1, PSA 59.81, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)C1CNCC2C1
InChIKey: AJJVWIGUUYROJX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity to rat cortex Nicotinic acetylcholine receptor alpha4-beta2 using [3H]-nicotine
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 204.23, ALogP 1.77, HBA 3, HBD 1, PSA 55.17, QED 0.56
Compound (SMILES): COc1ccc(C(=O)NCC(=O)NO)cc1
InChIKey: ZJTICILORBZVBV-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity towards (MMP-1) matrix metalloprotease-1
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 224.22, ALogP -0.07, HBA 4, HBD 3, PSA 87.66, QED 0.49
Compound (SMILES): c1ccc(-n2cnc3cc4c(cc32)C2CNCC4C2)cc1
InChIKey: NHGOODNSLHNEAP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 275.36, ALogP 3.2, HBA 3, HBD 1, PSA 29.85, QED 0.74
Compound (SMILES): Cc1nc2cc3c(cc2[nH]1)C1CNCC3C1
InChIKey: NNQXNMIUYWOMIR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 213.28, ALogP 2.05, HBA 2, HBD 2, PSA 40.71, QED 0.7
Compound (SMILES): C#Cc1cc(-c2ccc(O)c(F)c2)nc2ccc(O)cc12
InChIKey: AJYPSMBESAILOW-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human Estrogen receptor beta
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 279.27, ALogP 3.43, HBA 3, HBD 2, PSA 53.35, QED 0.67
Compound (SMILES): C#Cc1cc(-c2cc(F)c(O)c(F)c2)nc2ccc(O)cc12
InChIKey: KXSHCBMAMNWICM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human Estrogen receptor beta
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 297.26, ALogP 3.57, HBA 3, HBD 2, PSA 53.35, QED 0.68
Compound (SMILES): N#Cc1cc(-c2ccc(O)cc2)nc2ccc(O)cc12
InChIKey: LGNJPIOPTLOFKV-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of human ERalpha
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 262.27, ALogP 3.18, HBA 4, HBD 2, PSA 77.14, QED 0.71
Compound (SMILES): CC1CC(=O)Nc2c(CCN3CCN(c4noc5ccccc45)CC3)cccc21
InChIKey: OFVHGFCSGSQSLH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against Dopamine receptor D2 expressed in CHO cells
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 390.49, ALogP 3.64, HBA 5, HBD 1, PSA 61.61, QED 0.74
Compound (SMILES): Clc1ccc2c(c1)C1CNCC2C1
InChIKey: KDZPPWGNKAHPOD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 193.68, ALogP 2.51, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): CC(C)(CCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1)c1nnnn1CCCCC(=O)NCCCOCCOCCOCCCNC(=O)[C@H](CS(=O)(=O)O)NC(=O)[C@H](CS(=O)(=O)O)NC(=O)[C@H](CS(=O)(=O)O)NC(=O)[C@H](CS(=O)(=O)O)NC(=O)CC[C@H](NC(=O)c1ccc(N/N=C/c2ccccc2)nc1)C(=O)N[C@@H](CS(=O)(=O)O)C(=O)N[C@@H](CS(=O)(=O)O)C(=O)N[C@@H](CS(=O)(=O)O)C(=O)N[C@@H](CS(=O)(=O)O)C(=O)NCCCOCCOCCOCCCNC(=O)CCCCn1nnnc1C(C)(C)CCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1
InChIKey: QYNLVHNABXFEAM-GAUQHRKXSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibitory concentration against human leukotriene B4 receptor using competing agent [111In]-(17)] as radioligand in pH 7.2 buffer, for 1 hr at 37 degree C; (n=2)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 2975.36
Compound (SMILES): Cc1nc2cc3c(cc2n1C)C1CNCC3C1
InChIKey: SOBKRFVVZYOGEO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 227.31, ALogP 2.06, HBA 3, HBD 1, PSA 29.85, QED 0.75
Compound (SMILES): CCCn1c(C)nc2cc3c(cc21)C1CNCC3C1
InChIKey: SPWVDDOSSYRJLM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 255.36, ALogP 2.93, HBA 3, HBD 1, PSA 29.85, QED 0.89
Compound (SMILES): Cc1nc2cc3c(cc2n1CC(C)C)C1CNCC3C1
InChIKey: NNEPQECWOJJCPU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 269.39, ALogP 3.17, HBA 3, HBD 1, PSA 29.85, QED 0.91
Compound (SMILES): N#Cc1cc(-c2ccc(O)c(F)c2)nc2ccc(O)cc12
InChIKey: ATMAXGYHJNCXIR-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human Estrogen receptor beta
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 280.26, ALogP 3.32, HBA 4, HBD 2, PSA 77.14, QED 0.72
Compound (SMILES): Cc1ccc(CCN2CCN(c3nsc4ccccc34)CC2)c2c1C(C)CC(=O)N2
InChIKey: JFLGKAWVPPPTKB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 420.58, ALogP 4.42, HBA 5, HBD 1, PSA 48.47, QED 0.68
Compound (SMILES): CC1CC(=O)Nc2c(CCN3CCN(c4n[s+]([O-])c5ccccc45)CC3)cc(F)cc21
InChIKey: JRHZMBFEPWEZFP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 440.54, ALogP 3.91, HBA 5, HBD 1, PSA 71.53, QED 0.62
Compound (SMILES): Clc1cc2c(cc1Cl)C1CNCC2C1
InChIKey: GEHALLNGWXVLBW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 228.12, ALogP 3.17, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): Nc1ccc2c(c1)C1CNCC2C1
InChIKey: HXWNIHVLKOKITO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 174.25, ALogP 1.44, HBA 2, HBD 2, PSA 38.05, QED 0.58
Compound (SMILES): Cc1nc2cc3c(cc2n1CC(C)(C)C)C1CNCC3C1
InChIKey: ZMRZCVHPEQNWCW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 283.42, ALogP 3.56, HBA 3, HBD 1, PSA 29.85, QED 0.87
Compound (SMILES): Cc1nc2cc3c(cc2n1-c1ccccc1)C1CNCC3C1
InChIKey: WYLOSHCAPDNUFY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 289.38, ALogP 3.51, HBA 3, HBD 1, PSA 29.85, QED 0.74
Compound (SMILES): c1ccc(-c2nc3cc4c(cc3[nH]2)C2CNCC4C2)cc1
InChIKey: JKVFQDUYAGADGW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity to rat cortex Nicotinic acetylcholine receptor alpha4-beta2 using [3H]-nicotine
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 275.36, ALogP 3.4, HBA 2, HBD 2, PSA 40.71, QED 0.71
Compound (SMILES): CC(=O)c1cc(-c2ccc(O)cc2)nc2ccc(O)cc12
InChIKey: AWFTXLDMRIDPOO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human Estrogen receptor beta
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 279.3, ALogP 3.52, HBA 4, HBD 2, PSA 70.42, QED 0.7
Compound (SMILES): CC(=O)c1cc(-c2ccc(O)c(F)c2)nc2ccc(O)cc12
InChIKey: WADBCECIAMXRRD-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human Estrogen receptor beta
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 297.29, ALogP 3.65, HBA 4, HBD 2, PSA 70.42, QED 0.71
Compound (SMILES): Cc1cc(CCN2CCN(c3noc4ccccc34)CC2)c2c(c1)C(C)CC(=O)N2
InChIKey: ZCAJFFDMFGAKNN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 404.51, ALogP 3.95, HBA 5, HBD 1, PSA 61.61, QED 0.71
Compound (SMILES): CC1CC(=O)Nc2c(CCN3CCN(c4nsc5ccccc45)CC3)cc(Cl)cc21
InChIKey: RBLPPBDKZLTTRW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against Dopamine receptor D2 expressed in CHO cells
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 441, ALogP 4.76, HBA 5, HBD 1, PSA 48.47, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C1CNCC2C1
InChIKey: BYKPIBZUEKZONO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 216.28, ALogP 1.82, HBA 2, HBD 2, PSA 41.13, QED 0.75
Compound (SMILES): O=S(=O)(c1ccc2c(c1)C1CNCC2C1)N1CC1
InChIKey: OVRHNZFXULSZGO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 264.35, ALogP 0.87, HBA 3, HBD 1, PSA 49.18, QED 0.81
Compound (SMILES): O=S(=O)(c1ccc2c(c1)C1CNCC2C1)N1CCCC1
InChIKey: ZAJOQFQUHOWCFD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 292.4, ALogP 1.65, HBA 3, HBD 1, PSA 49.41, QED 0.9
Compound (SMILES): c1nc2cc3c(cc2o1)C1CNCC3C1
InChIKey: UHNFCUJGZZMJNI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 200.24, ALogP 2, HBA 3, HBD 1, PSA 38.06, QED 0.71
Compound (SMILES): Oc1ccc2nc(-c3ccc(O)c(F)c3)cc(-c3ccccc3)c2c1
InChIKey: MYJNCCMUFZBCJX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human Estrogen receptor beta
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 331.35, ALogP 5.12, HBA 3, HBD 2, PSA 53.35, QED 0.54
Compound (SMILES): COc1cc(-c2ccc(O)cc2)nc2ccc(O)cc12
InChIKey: IOTUBGYZUXLZPC-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human Estrogen receptor beta
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 267.28, ALogP 3.32, HBA 4, HBD 2, PSA 62.58, QED 0.75
Compound (SMILES): CC1CC(=O)Nc2c(CCN3CCN(c4noc5ccccc45)CC3)cc(F)cc21
InChIKey: CMUNQMWNWMOYLV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against Dopamine receptor D2 expressed in CHO cells
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 408.48, ALogP 3.78, HBA 5, HBD 1, PSA 61.61, QED 0.71
Compound (SMILES): CC1(C)CCNc2c(CCN3CCN(c4nsc5ccccc45)CC3)cccc21
InChIKey: RSVKEOVPNVXAOI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 406.6, ALogP 4.75, HBA 5, HBD 1, PSA 31.4, QED 0.68
Compound (SMILES): CC(=O)c1ccc2c(c1)C1CNCC2C1
InChIKey: ASEWWVGXMJQYTD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 201.27, ALogP 2.06, HBA 2, HBD 1, PSA 29.1, QED 0.7
Compound (SMILES): N#Cc1ccc2c(c1)C1CNCC2C1
InChIKey: LZJKYCFNHCYHCM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 184.24, ALogP 1.73, HBA 2, HBD 1, PSA 35.82, QED 0.67
Compound (SMILES): Oc1ccc2c(c1)C1CNCC2C1
InChIKey: OIDZIVZCMGAXHN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 175.23, ALogP 1.57, HBA 2, HBD 2, PSA 32.26, QED 0.63
Compound (SMILES): Fc1ccc2c(c1)C1CNCC2C1
InChIKey: HXLVTGLHDULKSB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 177.22, ALogP 2, HBA 1, HBD 1, PSA 12.03, QED 0.64
Compound (SMILES): CC#COc1ccc(C(=O)CCC(=O)NO)cc1
InChIKey: CHVMYLAVZMEEOP-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against (MMP-1) matrix metalloprotease-1
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 247.25, ALogP 1.51, HBA 4, HBD 2, PSA 75.63, QED 0.36
Compound (SMILES): Cc1nc2cc3c(cc2o1)C1CNCC3C1
InChIKey: CCBADWLDEJFAMG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 214.27, ALogP 2.31, HBA 3, HBD 1, PSA 38.06, QED 0.73
Compound (SMILES): CCc1nc2cc3c(cc2o1)C1CNCC3C1
InChIKey: WJCOITLYDIUVCM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity to rat cortex Nicotinic acetylcholine receptor alpha4-beta2 using [3H]-nicotine
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 228.29, ALogP 2.56, HBA 3, HBD 1, PSA 38.06, QED 0.81
Compound (SMILES): CC(O)c1cc(-c2ccc(O)c(F)c2)nc2ccc(O)cc12
InChIKey: WPCYIVLSFLGULV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human Estrogen receptor beta
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 299.3, ALogP 3.51, HBA 4, HBD 3, PSA 73.58, QED 0.68
Compound (SMILES): CC(N)(P(=O)(O)O)P(=O)(O)O
InChIKey: GPCTYPSWRBUGFH-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory concentration against Trypanosoma cruzi farnesyl pyrophosphate synthase (TcFPPS)
Measurement: IC50 = 66650 nM (pChEMBL 4.179999828338623)
Descriptors: MW 205.04, ALogP -1.03, HBA 3, HBD 5, PSA 141.08, QED 0.36
Compound (SMILES): CC1(C)CCNc2c(CCN3CCN(c4nsc5ccccc45)CC3)cc(F)cc21
InChIKey: SWKDCCLYHAYMLD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 424.59, ALogP 4.89, HBA 5, HBD 1, PSA 31.4, QED 0.65
Compound (SMILES): CC1CCN(C(=O)c2ccccc2)c2c(CCN3CCN(c4nsc5ccccc45)CC3)cccc21
InChIKey: QQARGOMNAXCOKN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 496.68, ALogP 5.82, HBA 5, HBD 0, PSA 39.68, QED 0.35
Compound (SMILES): Fc1cc2c(cc1F)C1CNCC2C1
InChIKey: KMIROODCYQMZLK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 195.21, ALogP 2.14, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): COc1ccc(C(=O)CCC(=O)NO)cc1
InChIKey: YUAIIHPYXRCTLQ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity towards (MMP-1) matrix metalloprotease-1
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 223.23, ALogP 1.16, HBA 4, HBD 2, PSA 75.63, QED 0.45
Compound (SMILES): Cc1ccc2c(c1)C1CNCC2C1
InChIKey: LPKHNHHBGJUJHL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 173.26, ALogP 2.17, HBA 1, HBD 1, PSA 12.03, QED 0.63
Compound (SMILES): FC(F)(F)c1ccc2c(c1)C1CNCC2C1
InChIKey: RNOBTWYQAWEZHH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 227.23, ALogP 2.88, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): CC(C)c1nc2cc3c(cc2o1)C1CNCC3C1
InChIKey: JHFTWXCZLKAESI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 242.32, ALogP 3.13, HBA 3, HBD 1, PSA 38.06, QED 0.83
Compound (SMILES): c1ccc(Cc2nc3cc4c(cc3o2)C2CNCC4C2)cc1
InChIKey: GJGPBQPYTQJXLG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 290.37, ALogP 3.59, HBA 3, HBD 1, PSA 38.06, QED 0.78
Compound (SMILES): Cc1nc2cc3c(cc2s1)C1CNCC3C1
InChIKey: HPWMUPCSPGRYGY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 230.34, ALogP 2.78, HBA 3, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): CCCC(N)(P(=O)(O)O)P(=O)(O)O
InChIKey: XLIREHXMRXKQIV-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory concentration against Trypanosoma cruzi farnesyl pyrophosphate synthase (TcFPPS)
Measurement: IC50 = 30770 nM (pChEMBL 4.510000228881836)
Descriptors: MW 233.1, ALogP -0.25, HBA 3, HBD 5, PSA 141.08, QED 0.42
Compound (SMILES): CCCCC(N)(P(=O)(O)O)P(=O)(O)O
InChIKey: XTMZDPMXSRLXCC-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory concentration against Trypanosoma cruzi farnesyl pyrophosphate synthase (TcFPPS)
Measurement: IC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 247.12, ALogP 0.14, HBA 3, HBD 5, PSA 141.08, QED 0.43
Compound (SMILES): CC(=O)N1CCC(C)c2cccc(CCN3CCN(c4nsc5ccccc45)CC3)c21
InChIKey: GHUSLXGCIAVXOA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 434.61, ALogP 4.52, HBA 5, HBD 0, PSA 39.68, QED 0.61
Compound (SMILES): COc1cccc(OC)c1CC(=O)N1CCC(C)c2cccc(CCN3CCN(c4nsc5ccccc45)CC3)c21
InChIKey: HWPIJKYZIWLKPB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 570.76, ALogP 5.76, HBA 7, HBD 0, PSA 58.14, QED 0.27
Compound (SMILES): c1c[nH]c(-c2ccc3c(c2)C2CNCC3C2)c1
InChIKey: IVLQQMFRRZESBS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity to rat cortex Nicotinic acetylcholine receptor alpha4-beta2 using [3H]-nicotine
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 224.31, ALogP 2.86, HBA 1, HBD 2, PSA 27.82, QED 0.77
Compound (SMILES): c1cc(-c2ccc3c(c2)C2CNCC3C2)c[nH]1
InChIKey: AZTFASAELTYTNV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity to rat cortex Nicotinic acetylcholine receptor alpha4-beta2 using [3H]-nicotine
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 224.31, ALogP 2.86, HBA 1, HBD 2, PSA 27.82, QED 0.77
Compound (SMILES): FC(F)(F)c1cccc2c1C1CNCC2C1
InChIKey: YLTIOICAHCAKID-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 227.23, ALogP 2.88, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): Fc1cccc2c1C1CNCC2C1
InChIKey: MQWQCNHPYKVXNY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 177.22, ALogP 2, HBA 1, HBD 1, PSA 12.03, QED 0.64
Compound (SMILES): Cc1noc2cc3c(cc12)C1CNCC3C1
InChIKey: KGPHVDWVHJLNAH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 214.27, ALogP 2.31, HBA 3, HBD 1, PSA 38.06, QED 0.73
Compound (SMILES): c1cc2cc3c(cc2cn1)C1CNCC3C1
InChIKey: BLDJOJAEPAFBIC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity to rat cortex Nicotinic acetylcholine receptor alpha4-beta2 using [3H]-nicotine
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 210.28, ALogP 2.41, HBA 2, HBD 1, PSA 24.92, QED 0.72