lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O[C@]1(c2ccc(Cl)c(Cl)c2)C[C@H]2CC[C@@H](C1)N2Cc1coc2ccccc12
InChIKey: YQJSOEKFOQHZGK-FAQVEIGNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 402.32, ALogP 5.75, HBA 3, HBD 1, PSA 36.61, QED 0.61
Compound (SMILES): O[C@@]1(c2cccc(Cl)c2Cl)C[C@H]2CC[C@@H](C1)N2Cc1coc2ccccc12
InChIKey: GMEKBIQFYDAEOK-BRLLKYFNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 402.32, ALogP 5.75, HBA 3, HBD 1, PSA 36.61, QED 0.61
Compound (SMILES): O[C@@]1(c2ccc(F)cc2)C[C@H]2CC[C@@H](C1)N2Cc1coc2ccccc12
InChIKey: FSRGBFIJCFDRBB-NGRWLJPCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 351.42, ALogP 4.59, HBA 3, HBD 1, PSA 36.61, QED 0.75
Compound (SMILES): O[C@@]1(c2ccc(Br)cc2)C[C@H]2CC[C@@H](C1)N2Cc1coc2ccccc12
InChIKey: QLWQFJPPXAYVOM-NGRWLJPCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 412.33, ALogP 5.21, HBA 3, HBD 1, PSA 36.61, QED 0.64
Compound (SMILES): COc1ccc2occ(CN3[C@@H]4CC[C@H]3C[C@](O)(c3ccc(Cl)cc3)C4)c2c1
InChIKey: WKTBGKZXPNQGKA-MOJGAOKDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 397.9, ALogP 5.11, HBA 4, HBD 1, PSA 45.84, QED 0.66
Compound (SMILES): O[C@@]1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2Cc1coc2ccc(F)cc12
InChIKey: YHMDCFXONGIJED-NGRWLJPCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 385.87, ALogP 5.24, HBA 3, HBD 1, PSA 36.61, QED 0.67
Compound (SMILES): O[C@@]1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2Cc1coc2ccc3ccccc3c12
InChIKey: OBLDKFKTBGJWKJ-PHTYHVAFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 417.94, ALogP 6.25, HBA 3, HBD 1, PSA 36.61, QED 0.43
Compound (SMILES): O[C@@]1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2Cc1coc2c1ccc1ccccc12
InChIKey: UNGWGGUPRUDQFM-PHTYHVAFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 417.94, ALogP 6.25, HBA 3, HBD 1, PSA 36.61, QED 0.43
Compound (SMILES): O[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@H]2CC[C@@H](C1)N2Cc1coc2ccc(F)cc12
InChIKey: CYOBJTAQBGDFGU-YPGOJHLTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 420.31, ALogP 5.89, HBA 3, HBD 1, PSA 36.61, QED 0.57
Compound (SMILES): N#Cc1ccc(N2[C@@H]3CC[C@H]2C[C@@H](O)C3)c2ccccc12
InChIKey: ATKWLNSCJYLXPF-FICVDOATSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 278.36, ALogP 3.2, HBA 3, HBD 1, PSA 47.26, QED 0.87
Compound (SMILES): NC(=O)[C@@]1(Cc2ccc(F)cc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: SPEHUFZCQVFXFF-BXQZUURRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 497.44, ALogP 6.56, HBA 2, HBD 1, PSA 46.33, QED 0.42
Compound (SMILES): CC(=O)NC[C@]1(c2ccccc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: XCYVMPGKVNMSEA-HVUMLAPRSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human cloned ORL1 receptor assessed as stimulation of GTPgammaS binding
Measurement: EC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 493.48, ALogP 6.78, HBA 2, HBD 1, PSA 32.34, QED 0.41
Compound (SMILES): NC(=O)[C@]1(c2ccccn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: ZTLZIHPWYYJUJF-JSCPRHNGSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned ORL1 receptor expressed in CHO cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 466.41, ALogP 5.53, HBA 3, HBD 1, PSA 59.22, QED 0.54
Compound (SMILES): NC(=O)[C@]1(c2ccc(F)cn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: BZGMTXHQYFWFDV-JSCPRHNGSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human cloned ORL1 receptor assessed as stimulation of GTPgammaS binding
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 484.4, ALogP 5.67, HBA 3, HBD 1, PSA 59.22, QED 0.51
Compound (SMILES): NC(=O)[C@]1(c2ccc(Cl)cn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: MBMOHZHCIADYJD-JSCPRHNGSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human cloned ORL1 receptor assessed as stimulation of GTPgammaS binding
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 500.86, ALogP 6.18, HBA 3, HBD 1, PSA 59.22, QED 0.45
Compound (SMILES): NC(=O)[C@]1(c2ccc(Br)cn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: IPZXKSGWFMKWBD-JSCPRHNGSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human cloned ORL1 receptor assessed as stimulation of GTPgammaS binding
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 545.31, ALogP 6.29, HBA 3, HBD 1, PSA 59.22, QED 0.41
Compound (SMILES): Cc1ccc([C@@]2(C(N)=O)C[C@H]3CC[C@@H](C2)N3C(c2ccccc2Cl)c2ccccc2Cl)nc1
InChIKey: DUVZMQWDCJPBLG-MZNYFNKISA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned ORL1 receptor expressed in CHO cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 480.44, ALogP 5.84, HBA 3, HBD 1, PSA 59.22, QED 0.5
Compound (SMILES): COc1ccc([C@@]2(C(N)=O)C[C@H]3CC[C@@H](C2)N3C(c2ccccc2Cl)c2ccccc2Cl)nc1
InChIKey: HFFONOLSXMZIJR-SCDHDWPVSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned ORL1 receptor expressed in CHO cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 496.44, ALogP 5.54, HBA 4, HBD 1, PSA 68.45, QED 0.49
Compound (SMILES): NC(=O)[C@]1(c2ccc(N)cn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: NLUZZTINAKYYTI-JSCPRHNGSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned ORL1 receptor expressed in CHO cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 481.43, ALogP 5.11, HBA 4, HBD 2, PSA 85.24, QED 0.53
Compound (SMILES): NC(=O)[C@]1(c2ccc(O)cn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: HFPFGMSKOOUGIV-KQESFQHQSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned ORL1 receptor expressed in CHO cells
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 482.41, ALogP 5.23, HBA 4, HBD 2, PSA 79.45, QED 0.52
Compound (SMILES): N#Cc1ccc([C@@]2(C(N)=O)C[C@H]3CC[C@@H](C2)N3C(c2ccccc2Cl)c2ccccc2Cl)nc1
InChIKey: AZUMDPMNGBWFOH-MZNYFNKISA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned ORL1 receptor expressed in CHO cells
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 491.42, ALogP 5.4, HBA 4, HBD 1, PSA 83.01, QED 0.52
Compound (SMILES): NC(=O)[C@]1(c2ccc(C(F)(F)F)cn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: BPUFWGCLVZVQFP-JSCPRHNGSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned ORL1 receptor expressed in CHO cells
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 534.41, ALogP 6.55, HBA 3, HBD 1, PSA 59.22, QED 0.4
Compound (SMILES): NC(=O)c1ccc([C@@]2(C(N)=O)C[C@H]3CC[C@@H](C2)N3C(c2ccccc2Cl)c2ccccc2Cl)nc1
InChIKey: ICMCDZNDWXJNGE-SCDHDWPVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 1315 nM (pChEMBL 5.880000114440918)
Descriptors: MW 509.44, ALogP 4.63, HBA 4, HBD 2, PSA 102.31, QED 0.51
Compound (SMILES): COC(=O)c1ccc([C@@]2(C(N)=O)C[C@H]3CC[C@@H](C2)N3C(c2ccccc2Cl)c2ccccc2Cl)nc1
InChIKey: MTPFOKXOZBMPJU-FYYHFJLLSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned ORL1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 524.45, ALogP 5.31, HBA 5, HBD 1, PSA 85.52, QED 0.44
Compound (SMILES): NC(=O)[C@]1(c2cccc(F)n2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: QKYSXTKKVMLTGR-KQESFQHQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 484.4, ALogP 5.67, HBA 3, HBD 1, PSA 59.22, QED 0.48
Compound (SMILES): NC(=O)[C@]1(c2cc(F)cc(F)n2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: DDPAKFQDERXQHD-KQESFQHQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 502.39, ALogP 5.81, HBA 3, HBD 1, PSA 59.22, QED 0.45
Compound (SMILES): NC(=O)[C@]1(c2nc(F)ccc2F)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: ABZVRDRWGKAJJI-YBCKSGLRSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned ORL1 receptor expressed in CHO cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 502.39, ALogP 5.81, HBA 3, HBD 1, PSA 59.22, QED 0.45
Compound (SMILES): NC(=O)[C@]1(c2ncc(F)cc2F)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: APSCTLSVGWMNTN-KQESFQHQSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned ORL1 receptor expressed in CHO cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 502.39, ALogP 5.81, HBA 3, HBD 1, PSA 59.22, QED 0.48
Compound (SMILES): NC(=O)[C@]1(c2cc(F)c(F)cn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: VQHSKQPDXFAYKU-YBCKSGLRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 502.39, ALogP 5.81, HBA 3, HBD 1, PSA 59.22, QED 0.48
Compound (SMILES): NC(=O)[C@]1(c2cc(CF)c(F)cn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: WPKSRBNQSLEJKY-SCDHDWPVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 516.42, ALogP 6.14, HBA 3, HBD 1, PSA 59.22, QED 0.43
Compound (SMILES): NC(=O)[C@]1(c2cc(C(=O)O)c(F)cn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: BZDGXSLJPOLSJO-BJFLIPCPSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned ORL1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 528.41, ALogP 5.37, HBA 4, HBD 2, PSA 96.52, QED 0.45
Compound (SMILES): N[C@]1(c2ccccn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: XLSZJRCCIPFELW-LWDWJGHZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 438.4, ALogP 5.96, HBA 3, HBD 1, PSA 42.15, QED 0.55
Compound (SMILES): N[C@]1(c2ccc(F)cn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: SEDRSKDQVLTPLY-LWDWJGHZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 456.39, ALogP 6.1, HBA 3, HBD 1, PSA 42.15, QED 0.52
Compound (SMILES): CC(=O)N[C@]1(c2ccccn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: VQBNHSQWESCIPZ-VXECKQGCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 480.44, ALogP 6.14, HBA 3, HBD 1, PSA 45.23, QED 0.48
Compound (SMILES): CC(=O)N[C@]1(c2ccc(F)cn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: SKSISAHGNHFWID-VXECKQGCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 498.43, ALogP 6.28, HBA 3, HBD 1, PSA 45.23, QED 0.45
Compound (SMILES): COC(=O)N[C@]1(c2ccccn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: DARVYVPYKGICLE-MZNYFNKISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 741 nM (pChEMBL 6.130000114440918)
Descriptors: MW 496.44, ALogP 6.36, HBA 4, HBD 1, PSA 54.46, QED 0.45
Compound (SMILES): COC(=O)N[C@]1(c2ccc(Cl)cn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: XFUJUIWWNICISD-MZNYFNKISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 961 nM (pChEMBL 6.019999980926514)
Descriptors: MW 530.88, ALogP 7.01, HBA 4, HBD 1, PSA 54.46, QED 0.39
Compound (SMILES): CN(C)[C@]1(c2ccccn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: KNCBSNHJLTZIPK-VXECKQGCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 466.46, ALogP 6.56, HBA 3, HBD 0, PSA 19.37, QED 0.42
Compound (SMILES): NC(=O)[C@]1(Cc2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: MNIJWJCCHXLKST-XKSFVOKXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 513.9, ALogP 7.08, HBA 2, HBD 1, PSA 46.33, QED 0.38
Compound (SMILES): NC(=O)C[C@]1(Cc2ccc(F)cc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: UTHLEDHUMJNQMN-ISRMLTCMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 511.47, ALogP 6.95, HBA 2, HBD 1, PSA 46.33, QED 0.37
Compound (SMILES): NC(=O)C[C@]1(Cc2ccc(O)cc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: UYDBENOANLFGKT-VPIZKCOQSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned ORL1 receptor expressed in CHO cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 509.48, ALogP 6.52, HBA 3, HBD 2, PSA 66.56, QED 0.38
Compound (SMILES): N[C@]1(Cc2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: GMLXFHAZVSYSMP-AGPMEKIXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 485.89, ALogP 7.3, HBA 2, HBD 1, PSA 29.26, QED 0.41
Compound (SMILES): COC(=O)N[C@]1(Cc2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: QUIALWNBYZWUGD-ISRMLTCMSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human cloned ORL1 receptor assessed as stimulation of GTPgammaS binding
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 543.92, ALogP 7.7, HBA 3, HBD 1, PSA 41.57, QED 0.35
Compound (SMILES): NC(=O)[C@]1(c2cccnc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: VVCRMEISGQLUSE-XTIHSXFESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 466.41, ALogP 5.53, HBA 3, HBD 1, PSA 59.22, QED 0.54
Compound (SMILES): NC(=O)[C@]1(c2ccncc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: SAQMXRNEWMHLTD-XTIHSXFESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 466.41, ALogP 5.53, HBA 3, HBD 1, PSA 59.22, QED 0.54
Compound (SMILES): NC(=O)[C@]1(c2ccc(Br)nc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: FYVJVUUDRBJPQT-JSCPRHNGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 545.31, ALogP 6.29, HBA 3, HBD 1, PSA 59.22, QED 0.38
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccc2cc(F)ccc2c1)c1ccccc1-c1ccncc1
InChIKey: ORBGIALYWQHFBH-OJXFFNQFSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 receptor expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium influx by spectrophotometry
Measurement: IC50 = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 465.57, ALogP 5.97, HBA 3, HBD 1, PSA 45.23, QED 0.4
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccc2cc(F)ccc2c1)c1ccccc1-c1cccnc1
InChIKey: CYKQNCMKOMGRMR-OJXFFNQFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence technique in presence of NADP
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 465.57, ALogP 5.97, HBA 3, HBD 1, PSA 45.23, QED 0.4
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccc2cc(F)ccc2c1)c1ccccc1-c1nccs1
InChIKey: CCQZIJFCSQARFM-JOZNFPNDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence technique in presence of NADP
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 471.6, ALogP 6.03, HBA 4, HBD 1, PSA 45.23, QED 0.39
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccc2cc(F)ccc2c1)c1ccccc1-n1cccc1
InChIKey: KRJJPCYIKDODRF-PBROBROCSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 receptor expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium influx by spectrophotometry
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 453.56, ALogP 5.7, HBA 3, HBD 1, PSA 37.27, QED 0.42
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccc2cc(F)ccc2c1)c1ccccc1C(=O)N1CCCCC1
InChIKey: ANCXGRSQBYGKRS-OJXFFNQFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence technique in presence of NADP
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 499.63, ALogP 5.53, HBA 3, HBD 1, PSA 52.65, QED 0.5
Compound (SMILES): CN1CCN(C(=O)c2ccccc2C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccc3cc(F)ccc3c2)CC1
InChIKey: IABLUIXTFBYBAQ-OJXFFNQFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence technique in presence of NADP
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 514.65, ALogP 4.29, HBA 4, HBD 1, PSA 55.89, QED 0.55
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccc2cc(F)ccc2c1)c1ccccc1C(=O)N1CCOCC1
InChIKey: ADTVNUYDDICOCW-PBROBROCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence technique in presence of NADP
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 501.6, ALogP 4.38, HBA 4, HBD 1, PSA 61.88, QED 0.56
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccc2cc(F)ccc2c1)c1cccnc1C(=O)N1CCCCC1
InChIKey: ZEQMOAYYXNSJIC-PBROBROCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence technique in presence of NADP
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 500.62, ALogP 4.93, HBA 4, HBD 1, PSA 65.54, QED 0.54
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccc2cc(F)ccc2c1)c1ccncc1C(=O)N1CCCCC1
InChIKey: VMQJKUPIPIPSNI-PBROBROCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence technique in presence of NADP
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 500.62, ALogP 4.93, HBA 4, HBD 1, PSA 65.54, QED 0.54
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccc2cc(F)ccc2c1)c1cnccc1C(=O)N1CCCCC1
InChIKey: QVTRULHJJDTVLZ-PBROBROCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence technique in presence of NADP
Measurement: IC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 500.62, ALogP 4.93, HBA 4, HBD 1, PSA 65.54, QED 0.54
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccc2cc(F)ccc2c1)c1ccccc1-c1ccccn1
InChIKey: LMLBRLQIZFZLOQ-PBROBROCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence technique in presence of NADP
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 465.57, ALogP 5.97, HBA 3, HBD 1, PSA 45.23, QED 0.4
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccc2cc(F)ccc2c1)c1ccccc1-n1ccnc1
InChIKey: GHOPIVHPZQWVRR-MPIKPJSNSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 receptor expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium influx by spectrophotometry
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 454.55, ALogP 5.09, HBA 4, HBD 1, PSA 50.16, QED 0.46
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccc2cc(F)ccc2c1)c1ccccc1OC1CCCCC1
InChIKey: JOIZQAMGXOUKNX-OJXFFNQFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence technique in presence of NADP
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 486.63, ALogP 6.62, HBA 3, HBD 1, PSA 41.57, QED 0.43
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccc2cc(F)ccc2c1)c1ccccc1N1CCCCC1
InChIKey: AIVQQWMRXBLFQN-OJXFFNQFSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 receptor expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium influx by spectrophotometry
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 471.62, ALogP 5.89, HBA 3, HBD 1, PSA 35.58, QED 0.5
Compound (SMILES): CN(C(=O)c1ccccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccc2cc(F)ccc2c1)C1CCCCC1
InChIKey: UFXNOQYBARMPKV-WFPVAPATSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence technique in presence of NADP
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 527.68, ALogP 6.31, HBA 3, HBD 1, PSA 52.65, QED 0.41
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccc2cc(F)ccc2c1)c1ccccc1C(=O)N1CCCC1
InChIKey: GGNQLULMKHERGH-PBROBROCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence technique in presence of NADP
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 485.6, ALogP 5.14, HBA 3, HBD 1, PSA 52.65, QED 0.54
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccc2cc(F)ccc2c1)c1ccccc1C(=O)N1CCCCCC1
InChIKey: GIPFZYIDTGSYHG-CXAYTTCISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence technique in presence of NADP
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 513.66, ALogP 5.92, HBA 3, HBD 1, PSA 52.65, QED 0.46
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccc2cc(F)ccc2c1)c1ncccc1C(=O)N1CCCCC1
InChIKey: ROQSRBMFNOPNJL-PBROBROCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence technique in presence of NADP
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 500.62, ALogP 4.93, HBA 4, HBD 1, PSA 65.54, QED 0.54
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccc2cc(F)ccc2c1)c1cc[n+]([O-])cc1C(=O)N1CCCCC1
InChIKey: SBJLPUIBYIEHFY-PBROBROCSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 516.62, ALogP 4.16, HBA 4, HBD 1, PSA 79.59, QED 0.41
Compound (SMILES): COc1ccc2[nH]c(=O)n(C(=O)N[C@@H]3C[C@H]4CC[C@@H](C3)N4C)c2c1
InChIKey: OBSQXMOZMFTQSH-CNDDSTCGSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity at 5HT3 receptor
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 330.39, ALogP 1.52, HBA 5, HBD 2, PSA 79.36, QED 0.87
Compound (SMILES): COc1ccc(CNc2nnc(N[C@H]3CC[C@H](O)CC3)c3ccc(C#N)cc23)cc1Cl.Cl
InChIKey: JEMBJNLWFAOPSK-BHQIMSFRSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: 50% inhibitory concentration against phosphodiesterase 5 (PDE5) from porcine platelets
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 437.93, ALogP 4.49, HBA 7, HBD 3, PSA 103.09, QED 0.52
Compound (SMILES): CS(=O)(=O)Oc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3cccc(-n4cccc4)c3)CC1)CC2.Cl
InChIKey: GHZSMFQVDZLPEQ-DWAHYBIUSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 535.71, ALogP 4.6, HBA 6, HBD 1, PSA 80.64, QED 0.43
Compound (SMILES): Cc1ncc(-c2cccc(C(=O)N[C@H]3CC[C@H](CCN4CCc5ccc(OS(C)(=O)=O)cc5CC4)CC3)c2)o1.Cl
InChIKey: VWRZWZIQLVGRJW-XRYPOXPXSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 551.71, ALogP 4.77, HBA 7, HBD 1, PSA 101.74, QED 0.4
Compound (SMILES): Cc1ccc2c(C(=O)N[C@H]3CC[C@H](CCN4CCc5ccc(OS(C)(=O)=O)cc5CC4)CC3)cccc2n1.Cl
InChIKey: HLDJUISFYQWCRS-PCHOJKRLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 535.71, ALogP 4.66, HBA 6, HBD 1, PSA 88.6, QED 0.44
Compound (SMILES): Cc1ccc2c(C(=O)N[C@H]3CC[C@H](CCN4CCc5ccc(S(C)(=O)=O)cc5CC4)CC3)cccc2n1.Cl
InChIKey: RTKPRXQMVNTNJA-PCHOJKRLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 519.71, ALogP 4.73, HBA 5, HBD 1, PSA 79.37, QED 0.51
Compound (SMILES): Cl.Cl.O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)C12CC3CC(CC1C3)C2
InChIKey: JPWIPNVNPRLZBK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Antagonist activity against rat hippocampal tissue 5-hydroxytryptamine 1A receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 401.98, ALogP 3.79, HBA 3, HBD 1, PSA 35.58, QED 0.74
Compound (SMILES): CS(=O)(=O)Oc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3cccc(-c4ncccn4)c3)CC1)CC2.Cl
InChIKey: JBMNHDAWGJRPEB-XRYPOXPXSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 548.71, ALogP 4.26, HBA 7, HBD 1, PSA 101.49, QED 0.42
Compound (SMILES): Cc1ncc(-c2cccc(C(=O)N[C@H]3CC[C@H](CCN4CCc5ccc(S(C)(=O)=O)cc5CC4)CC3)c2)o1.Cl
InChIKey: VQYGOUVBNSPNNR-XRYPOXPXSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 535.71, ALogP 4.83, HBA 6, HBD 1, PSA 92.51, QED 0.47
Compound (SMILES): Cl.Cl.O=C(NCCN1CCN(c2ncccn2)CC1)C12CC3CC(CC1C3)C2
InChIKey: DVIHECCRPJXOON-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Antagonist activity against rat hippocampal tissue 5-hydroxytryptamine 1A receptor
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 355.49, ALogP 1.54, HBA 5, HBD 1, PSA 61.36, QED 0.87
Compound (SMILES): Cl.Cl.O=C(NCCN1CCN(c2cccc(Cl)c2)CC1)C12CC3CC(CC1C3)C2
InChIKey: XONZEAZWGYWYNJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Antagonist activity against rat hippocampal tissue 5-hydroxytryptamine 1A receptor
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 387.96, ALogP 3.4, HBA 3, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): Cl.Cn1nccc1-c1cccc(C(=O)N[C@H]2CC[C@H](CCN3CCc4ccc(S(C)(=O)=O)cc4CC3)CC2)c1
InChIKey: FIKZHKYYUYLHFL-XRYPOXPXSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 534.73, ALogP 4.27, HBA 6, HBD 1, PSA 84.3, QED 0.49
Compound (SMILES): CCCCc1cccc(N2[C@@H]3CC[C@H]2C[C@H](OC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C3)c1.Cl
InChIKey: NIARJHDAUYKSFS-IIUCYCAZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter was determined in vitro in rat brain using [3H]WIN-35428 s radioligand
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 494.51, ALogP 8.64, HBA 2, HBD 0, PSA 12.47, QED 0.31
Compound (SMILES): CCCCc1cccc(N2[C@@H]3CC[C@H]2C[C@H](OC(c2ccccc2)c2ccc(Cl)cc2)C3)c1.Cl
InChIKey: KLCDNZYECIWEAQ-ZMZITVJFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter was determined in vitro in rat brain using [3H]WIN-35428 s radioligand
Measurement: Ki = 53.3 nM (pChEMBL 7.269999980926514)
Descriptors: MW 460.06, ALogP 7.99, HBA 2, HBD 0, PSA 12.47, QED 0.34
Compound (SMILES): CCCc1cccc(N2[C@H]3CC[C@]2(C)C[C@@H](OC(c2ccccc2)c2ccc(Cl)cc2)C3)c1.Cl
InChIKey: DDCIKLRFLMCFJB-HHNLQDFWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter was determined in vitro in rat brain using [3H]WIN-35428 s radioligand
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 460.06, ALogP 7.99, HBA 2, HBD 0, PSA 12.47, QED 0.35
Compound (SMILES): Cc1coc(-c2cccc(C(=O)N[C@H]3CC[C@H](CCN4CCc5ccc(OS(C)(=O)=O)cc5CC4)CC3)c2)n1.Cl
InChIKey: SLNCKSXMTIFQJI-XRYPOXPXSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 551.71, ALogP 4.77, HBA 7, HBD 1, PSA 101.74, QED 0.4
Compound (SMILES): Cc1nc(-c2cccc(C(=O)N[C@H]3CC[C@H](CCN4CCc5ccc(OS(C)(=O)=O)cc5CC4)CC3)c2)no1.Cl
InChIKey: MHCMGTNDJIOVQL-GJAKSKTGSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 552.7, ALogP 4.16, HBA 8, HBD 1, PSA 114.63, QED 0.41
Compound (SMILES): Cc1cc(-c2cccc(C(=O)N[C@H]3CC[C@H](CCN4CCc5ccc(S(C)(=O)=O)cc5CC4)CC3)c2)on1.Cl
InChIKey: HDHLDZNFFWJUGY-XRYPOXPXSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 535.71, ALogP 4.83, HBA 6, HBD 1, PSA 92.51, QED 0.47
Compound (SMILES): Cc1nc(-c2cccc(C(=O)N[C@H]3CC[C@H](CCN4CCc5ccc(S(C)(=O)=O)cc5CC4)CC3)c2)no1.Cl
InChIKey: JFWQUGRVPYIFIN-GJAKSKTGSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 536.7, ALogP 4.23, HBA 7, HBD 1, PSA 105.4, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3cccc4ccccc34)CC1)CC2.Cl
InChIKey: CHRAWRBSKXRZMD-WYCGAILPSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 504.7, ALogP 5.02, HBA 4, HBD 1, PSA 66.48, QED 0.51
Compound (SMILES): CCCc1cccc(N2[C@@H]3CC[C@H]2C[C@H](OC(c2ccccc2)c2cccc(Cl)c2)C3)c1.Cl
InChIKey: SHPCZAYIAUSLHG-LTQYQJIASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter was determined in vitro in rat brain using [3H]WIN-35428 s radioligand
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 446.03, ALogP 7.6, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): CCCc1cccc(N2[C@@H]3CC[C@H]2C[C@H](OC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C3)c1.Cl
InChIKey: MPROLIUBQVXBEQ-ACBQXQKSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter was determined in vitro in rat brain using [3H]WIN-35428 s radioligand
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 480.48, ALogP 8.25, HBA 2, HBD 0, PSA 12.47, QED 0.34
Compound (SMILES): CS(=O)(=O)Oc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3cccc4ccccc34)CC1)CC2.Cl
InChIKey: KUABYXKEZBERDL-WYCGAILPSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 520.7, ALogP 4.96, HBA 5, HBD 1, PSA 75.71, QED 0.45
Compound (SMILES): CS(=O)(=O)Oc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3cccc4ncccc34)CC1)CC2.Cl
InChIKey: KTZNAWFFFYZJDF-XDMBHIPYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 521.68, ALogP 4.35, HBA 6, HBD 1, PSA 88.6, QED 0.47
Compound (SMILES): Cc1cc(-c2cccc(C(=O)N[C@H]3CC[C@H](CCN4CCc5ccc(OS(C)(=O)=O)cc5CC4)CC3)c2)on1.Cl
InChIKey: UHVYPNIJCAOFIC-XRYPOXPXSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 551.71, ALogP 4.77, HBA 7, HBD 1, PSA 101.74, QED 0.4
Compound (SMILES): Cl.Cl.O=C(OCCN1CCN(c2ncccn2)CC1)C12CC3CC(CC1C3)C2
InChIKey: ZTUYNXZIJABIJY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Antagonist activity against rat hippocampal tissue 5-hydroxytryptamine 1A receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 356.47, ALogP 1.97, HBA 6, HBD 0, PSA 58.56, QED 0.75
Compound (SMILES): Cl.Cl.O=C(NCCCN1CCN(c2ncccn2)CC1)C12CC3CC(CC1C3)C2
InChIKey: MNYPORWPLBJRGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Antagonist activity against rat hippocampal tissue 5-hydroxytryptamine 1A receptor
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 369.51, ALogP 1.93, HBA 5, HBD 1, PSA 61.36, QED 0.78
Compound (SMILES): Cc1cnc(-c2cccc(C(=O)N[C@H]3CC[C@H](CCN4CCc5ccc(OS(C)(=O)=O)cc5CC4)CC3)c2)o1.Cl
InChIKey: QSTPCIKGMWQEMK-XRYPOXPXSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 551.71, ALogP 4.77, HBA 7, HBD 1, PSA 101.74, QED 0.4
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1[C@@H]2CC[C@H]1C[C@H](S(=O)(=O)c1ccccc1)C2
InChIKey: KAHBSCLGVNGHHA-IZZQQSIFSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in Pichia pastoris SND1168
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.47, ALogP 4.71, HBA 3, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): Clc1ccccc1C(c1ccccc1Cl)N1[C@@H]2CC[C@H]1C[C@@H](c1ccccn1)C2
InChIKey: TYLQNPVGILBSQQ-REPLKXPHSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]-Tyr14-N/OFQ from human NOP receptor expressed in CHO cells by Topcount microplate scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 423.39, ALogP 6.89, HBA 2, HBD 0, PSA 16.13, QED 0.45
Compound (SMILES): Cc1ccnc([C@H]2C[C@H]3CC[C@@H](C2)N3C(c2ccccc2Cl)c2ccccc2Cl)c1
InChIKey: SDIJRCLRWUUJRW-ACDBMABISA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]-Tyr14-N/OFQ from human NOP receptor expressed in CHO cells by Topcount microplate scintillation counting
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 437.41, ALogP 7.2, HBA 2, HBD 0, PSA 16.13, QED 0.43
Compound (SMILES): COc1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3C(c2ccccc2Cl)c2ccccc2Cl)n1
InChIKey: ORTSEGKOUGBFOV-REPLKXPHSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]-Tyr14-N/OFQ from human NOP receptor expressed in CHO cells by Topcount microplate scintillation counting
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 453.41, ALogP 6.9, HBA 3, HBD 0, PSA 25.36, QED 0.42
Compound (SMILES): Clc1ccccc1C(c1ccccc1Cl)N1[C@@H]2CC[C@H]1C[C@@H](c1cccnc1)C2
InChIKey: RNSCIRIAXYVNLI-ACDBMABISA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]-Tyr14-N/OFQ from human NOP receptor expressed in CHO cells by Topcount microplate scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 423.39, ALogP 6.89, HBA 2, HBD 0, PSA 16.13, QED 0.45
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CC(CNC(N)=O)(c1ccccc1)c1ccccc1)C2
InChIKey: XVTZQTLXSLKPCP-FJPGZJACSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity against human cloned muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 = 3829 nM (pChEMBL 5.420000076293945)
Descriptors: MW 377.53, ALogP 3.9, HBA 2, HBD 2, PSA 58.36, QED 0.8
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CC(c1ccccc1)(c1ccccc1)c1ccccc1)C2
InChIKey: PILDZUGYLLHLSW-KNLYZUQLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity against human cloned muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 381.56, ALogP 6.28, HBA 1, HBD 0, PSA 3.24, QED 0.47
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2.[I-]
InChIKey: QVLWORPSNMYKIE-QYESKELBSA-M
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35 428 from the dopamine transporter in rat caudate putamen.
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 358.45, ALogP 4.84, HBA 1, HBD 0, PSA 9.23, QED 0.71
Compound (SMILES): Clc1ccccc1C(c1ccccc1Cl)N1[C@@H]2CC[C@H]1C[C@@H](c1ccncc1)C2
InChIKey: XDUKMBHKWSHCDI-ACDBMABISA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]-Tyr14-N/OFQ from human NOP receptor expressed in CHO cells by Topcount microplate scintillation counting
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 423.39, ALogP 6.89, HBA 2, HBD 0, PSA 16.13, QED 0.45
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(CO)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: SOXXQXVGPUWVOY-XITXYIRHSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity against human cloned muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 350.53, ALogP 4.37, HBA 1, HBD 1, PSA 20.23, QED 0.79
Compound (SMILES): Cc1ccc([C@H]2C[C@H]3CC[C@@H](C2)N3C(c2ccccc2Cl)c2ccccc2Cl)nc1
InChIKey: AHDNWXVTMGBATC-ACDBMABISA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]-Tyr14-N/OFQ from human NOP receptor expressed in CHO cells by Topcount microplate scintillation counting
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 437.41, ALogP 7.2, HBA 2, HBD 0, PSA 16.13, QED 0.43
Compound (SMILES): Clc1ccccc1C(c1ccccc1Cl)N1[C@@H]2CC[C@H]1C[C@@H](c1ncccn1)C2
InChIKey: GTTLNEWKHRVGCY-BCDXTJNWSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]-Tyr14-N/OFQ from human NOP receptor expressed in CHO cells by Topcount microplate scintillation counting
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 424.38, ALogP 6.28, HBA 3, HBD 0, PSA 29.02, QED 0.49
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2
InChIKey: IECFFSCULPEXHT-FJPGZJACSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity against human cloned muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 330.48, ALogP 4.76, HBA 2, HBD 0, PSA 27.03, QED 0.81
Compound (SMILES): CCCCN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: HZEVDVGPBUFIAW-JKHIJQBDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from wild type human DAT expressed in COS-7 cells incubated for 1.5 hrs by scintillation counting analysis
Measurement: Ki = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 385.5, ALogP 5.87, HBA 2, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): Oc1ccc([C@H]2C[C@H]3CC[C@@H](C2)N3C(c2ccccc2Cl)c2ccccc2Cl)nc1
InChIKey: ROMUGJLHDLJNCR-BCDXTJNWSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]-Tyr14-N/OFQ from human NOP receptor expressed in CHO cells by Topcount microplate scintillation counting
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 439.39, ALogP 6.59, HBA 3, HBD 1, PSA 36.36, QED 0.5
Compound (SMILES): Clc1ccccc1C(c1ccccc1Cl)N1[C@@H]2CC[C@H]1C[C@@H](c1ccc(Br)cn1)C2
InChIKey: PACSMIQKJYSAAX-GGPHIMKMSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]-Tyr14-N/OFQ from human NOP receptor expressed in CHO cells by Topcount microplate scintillation counting
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 502.28, ALogP 7.65, HBA 2, HBD 0, PSA 16.13, QED 0.36
Compound (SMILES): Clc1ccccc1C(c1ccccc1Cl)N1[C@@H]2CC[C@H]1C[C@@H](c1cnco1)C2
InChIKey: JOBGGLJPDFQHDJ-BJWYYQGGSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]-Tyr14-N/OFQ from human NOP receptor expressed in CHO cells by Topcount microplate scintillation counting
Measurement: Ki = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 413.35, ALogP 6.48, HBA 3, HBD 0, PSA 29.27, QED 0.49
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(O)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: NULNJXKOSLKYAG-UXDPJVGCSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity against human cloned muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 336.5, ALogP 4.33, HBA 1, HBD 1, PSA 20.23, QED 0.82
Compound (SMILES): Clc1ccccc1C(c1ccccc1Cl)N1[C@@H]2CC[C@H]1C[C@@H](c1ncccc1Br)C2
InChIKey: ADHVGVWDKXMVQG-BCDXTJNWSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]-Tyr14-N/OFQ from human NOP receptor expressed in CHO cells by Topcount microplate scintillation counting
Measurement: Ki = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 502.28, ALogP 7.65, HBA 2, HBD 0, PSA 16.13, QED 0.36
Compound (SMILES): Fc1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3C(c2ccccc2Cl)c2ccccc2Cl)n1
InChIKey: CCSVRAYNXZJMEX-BCDXTJNWSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]-Tyr14-N/OFQ from human NOP receptor expressed in CHO cells by Topcount microplate scintillation counting
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 441.38, ALogP 7.03, HBA 2, HBD 0, PSA 16.13, QED 0.4