lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccc(N2CC3CC2CN3)cc1
InChIKey: XAUFGRBPRFQPRU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 208.69, ALogP 1.89, HBA 2, HBD 1, PSA 15.27, QED 0.76
Compound (SMILES): Cc1cc(N2CC3CC2CN3)sn1
InChIKey: QEPHWJVYVCFEQP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 195.29, ALogP 1, HBA 4, HBD 1, PSA 28.16, QED 0.72
Compound (SMILES): Cc1nsc(N2CC3CC2CN3)n1
InChIKey: BUGAQDNJGPRVSP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 196.28, ALogP 0.4, HBA 5, HBD 1, PSA 41.05, QED 0.71
Compound (SMILES): c1csc(N2CC3CC2CN3)n1
InChIKey: FSUYCRFNVMAERN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 181.26, ALogP 0.69, HBA 4, HBD 1, PSA 28.16, QED 0.69
Compound (SMILES): c1ccc2ncc(N3CC4CC3CN4)cc2c1
InChIKey: VMNQBOWUPKNWAS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 225.29, ALogP 1.79, HBA 3, HBD 1, PSA 28.16, QED 0.8
Compound (SMILES): c1ccc2nc(N3CC4CC3CN4)ccc2c1
InChIKey: RZMWGSCJGCKAGD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 225.3, ALogP 1.79, HBA 3, HBD 1, PSA 28.16, QED 0.8
Compound (SMILES): c1cnc2c(N3CC4CC3CN4)csc2c1
InChIKey: RWPWDGJFOXXHLE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 231.32, ALogP 1.85, HBA 4, HBD 1, PSA 28.16, QED 0.81
Compound (SMILES): c1cnc2cc(N3CC4CC3CN4)sc2c1
InChIKey: FBYRFQIOGQWIOF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.8318 nM (pChEMBL 9.079999923706055)
Descriptors: MW 231.32, ALogP 1.85, HBA 4, HBD 1, PSA 28.16, QED 0.81
Compound (SMILES): c1cncc(CN2CC3CC2CN3)c1
InChIKey: PFYCHDZKRMJBFY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 189.26, ALogP 0.63, HBA 3, HBD 1, PSA 28.16, QED 0.74
Compound (SMILES): O=S(=O)(c1cnc(Cl)c(Br)c1)N1CC2CC1CN2
InChIKey: YADBMMVIAFANRK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 352.64, ALogP 1.23, HBA 4, HBD 1, PSA 62.3, QED 0.81
Compound (SMILES): O=C(c1ccc(Cl)nc1)N1CC2CC1CN2
InChIKey: QRXLENOESNQKNV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 237.69, ALogP 0.92, HBA 3, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): O=C1C2CC(CN2)N1c1ccc(Cl)nc1
InChIKey: TVCNOQBUBFLZMX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 223.66, ALogP 0.81, HBA 3, HBD 1, PSA 45.23, QED 0.72
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O
InChIKey: NNRFRJQMBSBXGO-CIUDSAMLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced human platelet aggregation
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 433.42, ALogP -4.79, HBA 8, HBD 10, PSA 270.05, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O
InChIKey: MDNRBNZIOBQHHK-KWBADKCTSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human platelet aggregation
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 445.48, ALogP -3.12, HBA 7, HBD 9, PSA 249.82, QED 0.07
Compound (SMILES): NCCCNCCCCNCCCNC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: JMCWBBIRRJRZAY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at recombinant NR1/NR2A receptor expressed in Xenopus laevis oocytes
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 436.56, ALogP 1.89, HBA 6, HBD 4, PSA 113.32, QED 0.3
Compound (SMILES): NCCCNCCCCNCCCNC(=O)N1c2ccccc2C=Cc2ccccc21
InChIKey: DKGDFKPMYBEJSV-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at recombinant NR1/NR2A receptor expressed in Xenopus laevis oocytes
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 421.59, ALogP 3.72, HBA 4, HBD 4, PSA 82.42, QED 0.39
Compound (SMILES): NCCCCNCCCNCCCCNC(=O)N1c2ccccc2C=Cc2ccccc21
InChIKey: MFKXQHNKPGJTDZ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at recombinant NR1/NR2A receptor expressed in Xenopus laevis oocytes
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 435.62, ALogP 4.11, HBA 4, HBD 4, PSA 82.42, QED 0.36
Compound (SMILES): NCCCCNCCCCNCCCCNC(=O)N1c2ccccc2C=Cc2ccccc21
InChIKey: LBLTVGBYWSCNIJ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at recombinant NR1/NR2A receptor expressed in Xenopus laevis oocytes
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 449.64, ALogP 4.5, HBA 4, HBD 4, PSA 82.42, QED 0.32
Compound (SMILES): NCCCNCCCCNCCCNC(=O)N1c2ccccc2CCc2ccccc21
InChIKey: FFPHNWZOKBEXTG-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at recombinant NR1/NR2A receptor expressed in Xenopus laevis oocytes
Measurement: IC50 = 958 nM (pChEMBL 6.019999980926514)
Descriptors: MW 423.61, ALogP 3.33, HBA 4, HBD 4, PSA 82.42, QED 0.39
Compound (SMILES): NCCCCNCCCNCCCCNC(=O)N1c2ccccc2CCc2ccccc21
InChIKey: NATNDQJDDLKNDS-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at recombinant NR1/NR2A receptor expressed in Xenopus laevis oocytes
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 437.63, ALogP 3.72, HBA 4, HBD 4, PSA 82.42, QED 0.36
Compound (SMILES): NCCCCNCCCCNCCCCNC(=O)N1c2ccccc2CCc2ccccc21
InChIKey: DZQCNHVTWLSMFE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at recombinant NR1/NR2A receptor expressed in Xenopus laevis oocytes
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 451.66, ALogP 4.11, HBA 4, HBD 4, PSA 82.42, QED 0.33
Compound (SMILES): NCCCNCCCCNCCCNC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: XCFYTBDDSQDECE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at recombinant NR1/NR2A receptor expressed in Xenopus laevis oocytes
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 427.62, ALogP 3.7, HBA 5, HBD 4, PSA 82.42, QED 0.39
Compound (SMILES): NCCCCNCCCNCCCCNC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: MXBHDQJXIIOJMJ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at recombinant NR1/NR2A receptor expressed in Xenopus laevis oocytes
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 441.65, ALogP 4.09, HBA 5, HBD 4, PSA 82.42, QED 0.35
Compound (SMILES): NCCCCNCCCCNCCCCNC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: OYVDGPILQULPCW-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at recombinant NR1/NR2A receptor expressed in Xenopus laevis oocytes
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 455.67, ALogP 4.48, HBA 5, HBD 4, PSA 82.42, QED 0.32
Compound (SMILES): NCCCNCCCCNCCCNC(=O)n1c2ccccc2c2ccccc21
InChIKey: VWMYNZITOCPLFE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at recombinant NR1/NR2A receptor expressed in Xenopus laevis oocytes
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 395.55, ALogP 3.05, HBA 5, HBD 4, PSA 84.11, QED 0.36
Compound (SMILES): NCCCCNCCCNCCCCNC(=O)n1c2ccccc2c2ccccc21
InChIKey: LZXZUABCXJZUIY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at recombinant NR1/NR2A receptor expressed in Xenopus laevis oocytes
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 409.58, ALogP 3.44, HBA 5, HBD 4, PSA 84.11, QED 0.33
Compound (SMILES): NCCCCNCCCCNCCCCNC(=O)n1c2ccccc2c2ccccc21
InChIKey: ZIOSCDPLBZCHSN-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at recombinant NR1/NR2A receptor expressed in Xenopus laevis oocytes
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 423.61, ALogP 3.83, HBA 5, HBD 4, PSA 84.11, QED 0.3
Compound (SMILES): O=C(O)CC(c1ccccc1)n1ccc2cc(CCCc3ccc4c(n3)NCCC4)ccc21
InChIKey: NEBGAKBOVCHODI-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to Integrin alpha-v-beta-5 receptor by ELISA assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 439.56, ALogP 5.63, HBA 4, HBD 2, PSA 67.15, QED 0.37
Compound (SMILES): O=C(O)CC(c1ccccc1)n1ccc2c(CCc3ccc4c(n3)NCCC4)cccc21
InChIKey: NIGWPUUZRHIDKJ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to Integrin alpha-v-beta-5 receptor by ELISA assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 425.53, ALogP 5.24, HBA 4, HBD 2, PSA 67.15, QED 0.42
Compound (SMILES): O=C(O)CC(c1cccnc1)n1ccc2c(CCc3ccc4c(n3)NCCC4)cccc21
InChIKey: WWUJBWRZVJNABY-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to Integrin alpha-v-beta-5 receptor by ELISA assay
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 426.52, ALogP 4.64, HBA 5, HBD 2, PSA 80.04, QED 0.45
Compound (SMILES): O=C(O)CC(c1cccnc1)n1ccc2c(NCc3ccc4c(n3)NCCC4)cccc21
InChIKey: JJUSNAIQJYMGPK-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to Integrin alpha-v-beta-5 receptor by ELISA assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 427.51, ALogP 4.47, HBA 6, HBD 3, PSA 92.07, QED 0.4
Compound (SMILES): Clc1ccc(N2CC3CC2CN3)cn1
InChIKey: BQVKPWLMKZFHIT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 209.68, ALogP 1.29, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): c1cncc(N2CC3CCC2CN3)c1
InChIKey: IKJZJZXKGKENDY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 189.26, ALogP 1.02, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): c1cncc(N2CC3CNC(C3)C2)c1
InChIKey: XVIQZJBHPINOMT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.047 nM (pChEMBL 10.329999923706055)
Descriptors: MW 189.26, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): c1cncc(N2CC3CNCC2C3)c1
InChIKey: ZLHFGGWPDZHAJF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.065 nM (pChEMBL 10.1899995803833)
Descriptors: MW 189.26, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): Clc1ccc(N2CCC3CC2CN3)cn1
InChIKey: JYFFKBVSSSXOBJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 223.71, ALogP 1.68, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): Clc1ccc(N2CC3CC2CCN3)cn1
InChIKey: KFMJQCWVEWEXSI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 223.71, ALogP 1.68, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): c1ccc(N2CC3CC2CN3)nc1
InChIKey: SXPJIQKJNBPVON-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 175.24, ALogP 0.63, HBA 3, HBD 1, PSA 28.16, QED 0.68
Compound (SMILES): c1cncc(N2CC3CC2CN3)c1
InChIKey: ZGHKBXCWIZHPBZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 175.24, ALogP 0.63, HBA 3, HBD 1, PSA 28.16, QED 0.68
Compound (SMILES): c1cc(N2CC3CC2CN3)ccn1
InChIKey: KNNOZXNWPUIBSA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 175.24, ALogP 0.63, HBA 3, HBD 1, PSA 28.16, QED 0.68
Compound (SMILES): CN1CC2CC1CN2c1ccc(Cl)nc1
InChIKey: XJLJVFDYHOFEDC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 223.71, ALogP 1.63, HBA 3, HBD 0, PSA 19.37, QED 0.68
Compound (SMILES): CCN1CC2CC1CN2c1ccc(Cl)nc1
InChIKey: CRVWNRYOWGWTTK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 237.73, ALogP 2.02, HBA 3, HBD 0, PSA 19.37, QED 0.73
Compound (SMILES): C[N+]1(C)CC2CC1CN2c1ccc(Cl)nc1.[I-]
InChIKey: JHKPZMSWESDJJO-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 238.74, ALogP 1.77, HBA 2, HBD 0, PSA 16.13, QED 0.55
Compound (SMILES): Fc1ccc(N2CC3CC2CN3)cn1
InChIKey: ONPXTLLWQNBLPG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 193.22, ALogP 0.77, HBA 3, HBD 1, PSA 28.16, QED 0.67
Compound (SMILES): Cc1ccc(N2CC3CC2CN3)cn1
InChIKey: MDWOWXOFKFFTAB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 189.26, ALogP 0.94, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): COc1ccc(N2CC3CC2CN3)cn1
InChIKey: HNRIHCBMMRMJDG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 205.26, ALogP 0.64, HBA 4, HBD 1, PSA 37.39, QED 0.77
Compound (SMILES): O=[N+]([O-])c1ccc(N2CC3CC2CN3)cn1
InChIKey: PJZJKCSPIJZHHP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 220.23, ALogP 0.54, HBA 5, HBD 1, PSA 71.3, QED 0.58
Compound (SMILES): Nc1ccc(N2CC3CC2CN3)cn1
InChIKey: QASONRSLKVKRRW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 190.25, ALogP 0.21, HBA 4, HBD 2, PSA 54.18, QED 0.66
Compound (SMILES): N#Cc1cncc(N2CC3CC2CN3)c1
InChIKey: CJRLDFQDWXLGLH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 200.25, ALogP 0.5, HBA 4, HBD 1, PSA 51.95, QED 0.72
Compound (SMILES): NCc1cncc(N2CC3CC2CN3)c1
InChIKey: XVNHHYYONOJITJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 204.28, ALogP 0.09, HBA 4, HBD 2, PSA 54.18, QED 0.72
Compound (SMILES): Oc1cncc(N2CC3CC2CN3)c1
InChIKey: FQXZEMJVGYXBEY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 191.23, ALogP 0.34, HBA 4, HBD 2, PSA 48.39, QED 0.67
Compound (SMILES): Oc1cc(N2CC3CC2CN3)cnc1Cl
InChIKey: ATZCFKPMQXDUNL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 225.68, ALogP 0.99, HBA 4, HBD 2, PSA 48.39, QED 0.7
Compound (SMILES): COc1cncc(N2CC3CC2CN3)c1
InChIKey: WTIVOXCWVQKFER-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 205.26, ALogP 0.64, HBA 4, HBD 1, PSA 37.39, QED 0.77
Compound (SMILES): Cc1cc(N2CC3CC2CN3)cnc1Cl
InChIKey: FRVGBUBUZLXEJI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 223.71, ALogP 1.59, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): FC(F)(F)c1cncc(N2CC3CC2CN3)c1
InChIKey: KGIHHNJKLRJBDS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 243.23, ALogP 1.65, HBA 3, HBD 1, PSA 28.16, QED 0.81
Compound (SMILES): Clc1cc(N2CC3CC2CN3)cnc1Cl
InChIKey: BOSZMFMAQZTFGS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 244.12, ALogP 1.94, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): NC(=O)c1cncc(N2CC3CC2CN3)c1
InChIKey: IYNBYHMSSSABOB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 218.26, ALogP -0.27, HBA 4, HBD 2, PSA 71.25, QED 0.72
Compound (SMILES): c1cnnc(N2CC3CC2CN3)c1
InChIKey: LINMRUIKENUABZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 176.22, ALogP 0.03, HBA 4, HBD 1, PSA 41.05, QED 0.66
Compound (SMILES): Cc1cc(N2CC3CC2CN3)nnc1Cl
InChIKey: LPMRSAKXONQJPJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 224.69, ALogP 0.99, HBA 4, HBD 1, PSA 41.05, QED 0.77
Compound (SMILES): Clc1nnc(N2CC3CC2CN3)c2ccccc12
InChIKey: BYYIXAPRYVEOEB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 260.73, ALogP 1.83, HBA 4, HBD 1, PSA 41.05, QED 0.85
Compound (SMILES): c1ncc(N2CC3CC2CN3)cn1
InChIKey: XWJMSESMIIBXEB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 176.22, ALogP 0.03, HBA 4, HBD 1, PSA 41.05, QED 0.66
Compound (SMILES): Clc1cc(N2CC3CC2CN3)ncn1
InChIKey: BIWZTDZVOSCHFX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 210.67, ALogP 0.68, HBA 4, HBD 1, PSA 41.05, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccc(N2CC3CC2CN3)cc1
InChIKey: OSOOEVXAUKIPDZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 219.24, ALogP 1.15, HBA 4, HBD 1, PSA 58.41, QED 0.6
Compound (SMILES): O=[N+]([O-])c1cccc(N2CC3CC2CN3)c1
InChIKey: FMRLQZCAHQMEJP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 219.24, ALogP 1.15, HBA 4, HBD 1, PSA 58.41, QED 0.6
Compound (SMILES): Fc1cccc(N2CC3CC2CN3)c1
InChIKey: NLGZBEQXRSLWNZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 192.24, ALogP 1.38, HBA 2, HBD 1, PSA 15.27, QED 0.72
Compound (SMILES): Clc1ccc(N2CC3CC2CN3)cc1
InChIKey: XAUFGRBPRFQPRU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 208.69, ALogP 1.89, HBA 2, HBD 1, PSA 15.27, QED 0.76
Compound (SMILES): Cc1cc(N2CC3CC2CN3)sn1
InChIKey: QEPHWJVYVCFEQP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 195.29, ALogP 1, HBA 4, HBD 1, PSA 28.16, QED 0.72
Compound (SMILES): Cc1nsc(N2CC3CC2CN3)n1
InChIKey: BUGAQDNJGPRVSP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 196.28, ALogP 0.4, HBA 5, HBD 1, PSA 41.05, QED 0.71
Compound (SMILES): c1csc(N2CC3CC2CN3)n1
InChIKey: FSUYCRFNVMAERN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 181.26, ALogP 0.69, HBA 4, HBD 1, PSA 28.16, QED 0.69
Compound (SMILES): c1ccc2ncc(N3CC4CC3CN4)cc2c1
InChIKey: VMNQBOWUPKNWAS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 225.29, ALogP 1.79, HBA 3, HBD 1, PSA 28.16, QED 0.8
Compound (SMILES): c1ccc2nc(N3CC4CC3CN4)ccc2c1
InChIKey: RZMWGSCJGCKAGD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 225.3, ALogP 1.79, HBA 3, HBD 1, PSA 28.16, QED 0.8
Compound (SMILES): c1cnc2c(N3CC4CC3CN4)csc2c1
InChIKey: RWPWDGJFOXXHLE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 231.32, ALogP 1.85, HBA 4, HBD 1, PSA 28.16, QED 0.81
Compound (SMILES): c1cnc2cc(N3CC4CC3CN4)sc2c1
InChIKey: FBYRFQIOGQWIOF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 231.32, ALogP 1.85, HBA 4, HBD 1, PSA 28.16, QED 0.81
Compound (SMILES): c1cncc(CN2CC3CC2CN3)c1
InChIKey: PFYCHDZKRMJBFY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 189.26, ALogP 0.63, HBA 3, HBD 1, PSA 28.16, QED 0.74
Compound (SMILES): O=S(=O)(c1cnc(Cl)c(Br)c1)N1CC2CC1CN2
InChIKey: YADBMMVIAFANRK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 352.64, ALogP 1.23, HBA 4, HBD 1, PSA 62.3, QED 0.81
Compound (SMILES): O=C(c1ccc(Cl)nc1)N1CC2CC1CN2
InChIKey: QRXLENOESNQKNV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 237.69, ALogP 0.92, HBA 3, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): O=C1C2CC(CN2)N1c1ccc(Cl)nc1
InChIKey: TVCNOQBUBFLZMX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 223.66, ALogP 0.81, HBA 3, HBD 1, PSA 45.23, QED 0.72
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O
InChIKey: NNRFRJQMBSBXGO-CIUDSAMLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human platelet adhesion to fibrinogen
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 433.42, ALogP -4.79, HBA 8, HBD 10, PSA 270.05, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O
InChIKey: MDNRBNZIOBQHHK-KWBADKCTSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to activated human platelets
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 445.48, ALogP -3.12, HBA 7, HBD 9, PSA 249.82, QED 0.07
Compound (SMILES): Clc1ccc(N2CC3CC2CN3)cn1
InChIKey: BQVKPWLMKZFHIT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.1023 nM (pChEMBL 9.989999771118164)
Descriptors: MW 209.68, ALogP 1.29, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): c1cncc(N2CC3CCC2CN3)c1
InChIKey: IKJZJZXKGKENDY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 189.26, ALogP 1.02, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): c1cncc(N2CC3CNC(C3)C2)c1
InChIKey: XVIQZJBHPINOMT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 189.26, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): c1cncc(N2CC3CNCC2C3)c1
InChIKey: ZLHFGGWPDZHAJF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 189.26, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): Clc1ccc(N2CC3CC2CCN3)cn1
InChIKey: KFMJQCWVEWEXSI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 223.71, ALogP 1.68, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): c1cncc(N2CC3CC2CN3)c1
InChIKey: ZGHKBXCWIZHPBZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 175.24, ALogP 0.63, HBA 3, HBD 1, PSA 28.16, QED 0.68
Compound (SMILES): C[N+]1(C)CC2CC1CN2c1ccc(Cl)nc1.[I-]
InChIKey: JHKPZMSWESDJJO-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 238.74, ALogP 1.77, HBA 2, HBD 0, PSA 16.13, QED 0.55
Compound (SMILES): Fc1ccc(N2CC3CC2CN3)cn1
InChIKey: ONPXTLLWQNBLPG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.1413 nM (pChEMBL 9.850000381469727)
Descriptors: MW 193.22, ALogP 0.77, HBA 3, HBD 1, PSA 28.16, QED 0.67
Compound (SMILES): Cc1ccc(N2CC3CC2CN3)cn1
InChIKey: MDWOWXOFKFFTAB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 189.26, ALogP 0.94, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): COc1ccc(N2CC3CC2CN3)cn1
InChIKey: HNRIHCBMMRMJDG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 205.26, ALogP 0.64, HBA 4, HBD 1, PSA 37.39, QED 0.77
Compound (SMILES): O=[N+]([O-])c1ccc(N2CC3CC2CN3)cn1
InChIKey: PJZJKCSPIJZHHP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 220.23, ALogP 0.54, HBA 5, HBD 1, PSA 71.3, QED 0.58
Compound (SMILES): Nc1ccc(N2CC3CC2CN3)cn1
InChIKey: QASONRSLKVKRRW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 30902.95 nM (pChEMBL 4.510000228881836)
Descriptors: MW 190.25, ALogP 0.21, HBA 4, HBD 2, PSA 54.18, QED 0.66
Compound (SMILES): N#Cc1cncc(N2CC3CC2CN3)c1
InChIKey: CJRLDFQDWXLGLH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 1.622 nM (pChEMBL 8.789999961853027)
Descriptors: MW 200.25, ALogP 0.5, HBA 4, HBD 1, PSA 51.95, QED 0.72
Compound (SMILES): NCc1cncc(N2CC3CC2CN3)c1
InChIKey: XVNHHYYONOJITJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 204.28, ALogP 0.09, HBA 4, HBD 2, PSA 54.18, QED 0.72
Compound (SMILES): Oc1cncc(N2CC3CC2CN3)c1
InChIKey: FQXZEMJVGYXBEY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 4.074 nM (pChEMBL 8.390000343322754)
Descriptors: MW 191.23, ALogP 0.34, HBA 4, HBD 2, PSA 48.39, QED 0.67
Compound (SMILES): Oc1cc(N2CC3CC2CN3)cnc1Cl
InChIKey: ATZCFKPMQXDUNL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 225.68, ALogP 0.99, HBA 4, HBD 2, PSA 48.39, QED 0.7
Compound (SMILES): COc1cncc(N2CC3CC2CN3)c1
InChIKey: WTIVOXCWVQKFER-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.5248 nM (pChEMBL 9.279999732971191)
Descriptors: MW 205.26, ALogP 0.64, HBA 4, HBD 1, PSA 37.39, QED 0.77
Compound (SMILES): Cc1cc(N2CC3CC2CN3)cnc1Cl
InChIKey: FRVGBUBUZLXEJI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 223.71, ALogP 1.59, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): Clc1cc(N2CC3CC2CN3)cnc1Cl
InChIKey: BOSZMFMAQZTFGS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 244.12, ALogP 1.94, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): COc1cc(N2CC3CC2CN3)cnc1Cl
InChIKey: XTBFEBHZTXDLNN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 239.71, ALogP 1.29, HBA 4, HBD 1, PSA 37.39, QED 0.79
Compound (SMILES): NC(=O)c1cncc(N2CC3CC2CN3)c1
InChIKey: IYNBYHMSSSABOB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 218.26, ALogP -0.27, HBA 4, HBD 2, PSA 71.25, QED 0.72
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O
InChIKey: NNRFRJQMBSBXGO-CIUDSAMLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [125I]fibrinogen binding to human Fibrinogen Receptor.
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 433.42, ALogP -4.79, HBA 8, HBD 10, PSA 270.05, QED 0.07
Compound (SMILES): Cc1cc(C2CCN(CCCF)CC2)cc2[nH]c(-c3c(NCCn4cc(Cl)cn4)cc[nH]c3=O)nc12
InChIKey: VWELCPLMPPEKOL-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in transgenic mouse IGFSal cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 512.03, ALogP 4.73, HBA 6, HBD 3, PSA 94.63, QED 0.3
Compound (SMILES): OCC(O)CSc1nc(-c2ccc(F)cc2)c(-c2ccncc2)[nH]1
InChIKey: UTEZNVYPAVDFAZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 345.4, ALogP 2.72, HBA 5, HBD 3, PSA 82.03, QED 0.6
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(C(C)(C)C)cc2)c(=O)c2c(N)scc12
InChIKey: KDRPKYXHGYJOCR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Modulation of human adenosine A1 receptor expressed in CHO-K1 cells assessed as allosteric effect on [125I]ABA dissociation
Measurement: EC50 = 9750 nM (pChEMBL 5.010000228881836)
Descriptors: MW 371.46, ALogP 3.5, HBA 7, HBD 1, PSA 87.21, QED 0.71
Compound (SMILES): CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(N)scc12
InChIKey: HLVGVGCIJRBRQW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Modulation of human adenosine A1 receptor expressed in CHO-K1 cells assessed as allosteric effect on [125I]ABA dissociation
Measurement: EC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 315.35, ALogP 2.21, HBA 7, HBD 1, PSA 87.21, QED 0.75
Compound (SMILES): CCOC(=O)c1nn(-c2cccc(Cl)c2)c(=O)c2c(N)scc12
InChIKey: XXOVWLRNSMIVHV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Modulation of human adenosine A1 receptor expressed in CHO-K1 cells assessed as allosteric effect on [125I]ABA dissociation
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 349.8, ALogP 2.86, HBA 7, HBD 1, PSA 87.21, QED 0.73
Compound (SMILES): CCOC(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(=O)c2c(N)scc12
InChIKey: XUATXCIYBLCUER-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Modulation of human adenosine A1 receptor expressed in CHO-K1 cells assessed as allosteric effect on [125I]ABA dissociation
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 383.35, ALogP 3.22, HBA 7, HBD 1, PSA 87.21, QED 0.7
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(O)cc2)c(=O)c2c(N)scc12
InChIKey: MDHSOKOWTQSGOO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Modulation of human adenosine A1 receptor expressed in CHO-K1 cells assessed as allosteric effect on [125I]ABA dissociation
Measurement: EC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 331.35, ALogP 1.91, HBA 8, HBD 2, PSA 107.44, QED 0.71
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(N)scc12
InChIKey: ZHOXCPCRQLGLIL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Modulation of human adenosine A1 receptor expressed in CHO-K1 cells assessed as allosteric effect on [125I]ABA dissociation
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 345.38, ALogP 2.21, HBA 8, HBD 1, PSA 96.44, QED 0.73
Compound (SMILES): COc1cc(/C=N/NC(=O)CN2CCN(c3ccc(F)cc3)CC2)ccc1O
InChIKey: LWKFROGLOGOBFK-LPYMAVHISA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human cloned wild type BRAF by ELISA-based MEK phosphorylation assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.43, ALogP 1.81, HBA 6, HBD 2, PSA 77.4, QED 0.58
Compound (SMILES): CCN1CCN(Cc2nc3cc(Cl)ccc3n2Cc2ccccc2)CC1
InChIKey: OXYQGBJLVXBVAW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human cloned wild type BRAF by ELISA-based MEK phosphorylation assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.91, ALogP 3.88, HBA 4, HBD 0, PSA 24.3, QED 0.68
Compound (SMILES): Cc1ccc(C2CC(c3ccccc3)=NN2C(=O)CN2CCOCC2)o1
InChIKey: VXPWPEJCDWXCFI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human cloned wild type BRAF by ELISA-based MEK phosphorylation assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.42, ALogP 2.6, HBA 5, HBD 0, PSA 58.28, QED 0.85
Compound (SMILES): COc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)ccc1Cn1nc(C)c([N+](=O)[O-])c1C
InChIKey: QVVAQRWYALQAMP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human cloned wild type BRAF by ELISA-based MEK phosphorylation assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.47, ALogP 3.28, HBA 9, HBD 1, PSA 146.3, QED 0.54
Compound (SMILES): Cc1cccc(C)c1NC(=O)CSc1nnc(CN2CCOCC2)n1C
InChIKey: CCAZJSCSVLWBMU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human cloned wild type BRAF by ELISA-based MEK phosphorylation assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.5, ALogP 1.99, HBA 7, HBD 1, PSA 72.28, QED 0.78
Compound (SMILES): Cc1cccc(Nc2cc(Cl)nc(SC(C)C(=O)O)n2)c1C
InChIKey: IITOMHQCBQHKGQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 337.83, ALogP 4.06, HBA 5, HBD 2, PSA 75.11, QED 0.49
Compound (SMILES): Cc1cccc(Nc2cc(Cl)nc(SC(C(=O)O)c3ccccc3)n2)c1C
InChIKey: SABFOCWZUFNJNB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 399.9, ALogP 5.41, HBA 5, HBD 2, PSA 75.11, QED 0.33
Compound (SMILES): CCCC#Cc1ccc(-c2c(C)c(C(=O)NN3CC4CCCC4C3)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: HTDODMSZAQARTM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 527.52, ALogP 6.74, HBA 5, HBD 1, PSA 50.16, QED 0.37
Compound (SMILES): CCCC#Cc1ccc(-c2c(C)c(C(=O)NN3CCCCCC3)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: BIBYSKLIEXCINZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 515.51, ALogP 6.89, HBA 5, HBD 1, PSA 50.16, QED 0.38
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CCC(C)C)s1
InChIKey: LWVHBUZLONVGCX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 515.51, ALogP 6.74, HBA 5, HBD 1, PSA 50.16, QED 0.38
Compound (SMILES): Cc1c(C(=O)NN2CCCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CCC(C)C)s1
InChIKey: NRXZZIOOVZYSTC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 529.54, ALogP 7.13, HBA 5, HBD 1, PSA 50.16, QED 0.36
Compound (SMILES): c1ccc(C(c2ccc(Nc3nc4ccccc4o3)cc2)n2ccnc2)cc1
InChIKey: XLJFOZXCVNHVRH-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cells
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 366.42, ALogP 5.41, HBA 5, HBD 1, PSA 55.88, QED 0.45