lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)CC[C@H]2C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCCO1
InChIKey: XOYNUZJTUOIOLH-HRSWKPTDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 331.5, ALogP 4.01, HBA 2, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)/C(=N/O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: SLDFOQSQCMALNO-CLWIEOJISA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 403.61, ALogP 4.6, HBA 3, HBD 1, PSA 56.14, QED 0.55
Compound (SMILES): CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(NC=O)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: MVNRPTIOUIIGIL-ZOGIJGBBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.59, ALogP 3.37, HBA 3, HBD 1, PSA 69.72, QED 0.7
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCCO1
InChIKey: WFEZMVFHCDOSAR-GUCLMQHLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 328.5, ALogP 5.07, HBA 2, HBD 0, PSA 26.3, QED 0.62
Compound (SMILES): CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C(C#N)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: TYGOPZFZKJSWFJ-CUFXOJJYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 396.58, ALogP 4.9, HBA 3, HBD 0, PSA 61.17, QED 0.68
Compound (SMILES): CN1C(=O)CC[C@@]2(C)C1CC[C@H]1[C@@H]3CC[C@H](C(=O)NC(C)(C)CO)[C@@]3(C)CC[C@@H]12
InChIKey: RGYJNSUZHZTZOC-MPUWMIDMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 404.6, ALogP 3.35, HBA 3, HBD 2, PSA 69.64, QED 0.76
Compound (SMILES): CN1C(=O)CC[C@@]2(C)C1CC[C@H]1[C@@H]3CC[C@H](C(N)=O)[C@@]3(C)CC[C@@H]12
InChIKey: RCLUAKWMBDJFMS-BUIZJDPHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 332.49, ALogP 2.95, HBA 2, HBD 1, PSA 63.4, QED 0.8
Compound (SMILES): CCCCCCCCNC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BFTLGLGNLAVSON-WPWDJKIZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 444.7, ALogP 5.94, HBA 2, HBD 1, PSA 49.41, QED 0.47
Compound (SMILES): CCN(CC)C(=O)[C@H]1CCC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GZGRNURZGJTHEM-QKONGSNMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 402.62, ALogP 4.72, HBA 2, HBD 0, PSA 40.62, QED 0.68
Compound (SMILES): CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CCC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: HNCAMNUTTBOMFY-QKONGSNMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 402.62, ALogP 4.72, HBA 2, HBD 0, PSA 40.62, QED 0.68
Compound (SMILES): CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)CCC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ARCONGNMKCTCRP-ZOGIJGBBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.6, ALogP 4.38, HBA 2, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): CCNC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BQWMLHMOZSVPKK-DCHKUMJISA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 360.54, ALogP 3.6, HBA 2, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): CNC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GANYVKQZNQXLGZ-BFLWJRNRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 346.51, ALogP 3.21, HBA 2, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): CC(O)[C@H]1[C@H](C)C[C@H]2[C@@H]3CCC4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: YNZAQRSPHOQQKX-AVNTWQITSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 347.54, ALogP 4.09, HBA 2, HBD 1, PSA 40.54, QED 0.78
Compound (SMILES): CN1C(=O)CC[C@@]2(C)C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChIKey: YJVVSONFMRLWTH-OFKKEXNSSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 359.51, ALogP 3.93, HBA 3, HBD 0, PSA 46.61, QED 0.62
Compound (SMILES): COC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: IVJOAORQVUYFDW-BFLWJRNRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 347.5, ALogP 3.64, HBA 3, HBD 0, PSA 46.61, QED 0.68
Compound (SMILES): CCCCCCCCNC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: OPEDKDZTBILGTO-YGEZMTIESA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 430.68, ALogP 5.6, HBA 2, HBD 2, PSA 58.2, QED 0.49
Compound (SMILES): CCCCCNC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: FZSXHRMZIAUGIF-KCCQPOKCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 402.62, ALogP 4.77, HBA 2, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@]21CCCO1
InChIKey: UVAQHLGVSKJLTI-XUDSTZEESA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 314.47, ALogP 4.68, HBA 2, HBD 0, PSA 26.3, QED 0.65
Compound (SMILES): CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: HXYRSHRZBSNCAE-GYZWYIJCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 404.6, ALogP 3.31, HBA 3, HBD 1, PSA 60.85, QED 0.79
Compound (SMILES): C=C1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@]3(OC(C)=O)C(C)=O)[C@@]2(C)CCC(=O)C=C12
InChIKey: YCDZXIYKJHQMIG-GQFGMJRRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 384.52, ALogP 4.58, HBA 4, HBD 0, PSA 60.44, QED 0.65
Compound (SMILES): CC(O)[C@H]1CC[C@H]2[C@@H]3CCC4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: IIYVZKKCAQRVRZ-AHMRONFRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 319.49, ALogP 3.5, HBA 2, HBD 2, PSA 49.33, QED 0.78
Compound (SMILES): CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: VWUSEJQEGXLXIO-OCCJOITDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 371.57, ALogP 5, HBA 2, HBD 0, PSA 37.38, QED 0.7
Compound (SMILES): CC(C(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CCC4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.[Na+]
InChIKey: SUBIQHXMGHSEAT-TXYAOTRUSA-M
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.5, ALogP 3.84, HBA 2, HBD 2, PSA 66.4, QED 0.8
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4NC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)[O-].[K+]
InChIKey: DPTBTTTYGOWNNK-SESNLFEMSA-M
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.45, ALogP 3.21, HBA 2, HBD 2, PSA 66.4, QED 0.78
Compound (SMILES): CCCCCCCCNC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4N(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XSKSYGFCCOCDBL-WPWDJKIZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 442.69, ALogP 5.72, HBA 2, HBD 1, PSA 49.41, QED 0.49
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: WGPZAVZHAGYUOL-PHANEAFLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 331.5, ALogP 4.06, HBA 2, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(CC)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GLSZMIVCBQXSEA-QKONGSNMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 402.62, ALogP 4.72, HBA 2, HBD 0, PSA 40.62, QED 0.68
Compound (SMILES): CC(=O)N[C@H]1CC[C@H]2[C@@H]3CCC4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RXWSIYXODMULPM-QNWNLQKSSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 346.51, ALogP 3.35, HBA 2, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): COC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RYRGPLSUWGZYDE-ICVGDBTHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 345.48, ALogP 3.42, HBA 3, HBD 0, PSA 46.61, QED 0.68
Compound (SMILES): C[C@]12C=CC(=O)NC1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCCO1
InChIKey: PJPLXNAOJADMRD-UBDFTEGXSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 329.48, ALogP 3.83, HBA 2, HBD 1, PSA 38.33, QED 0.73
Compound (SMILES): CC(C)CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: YEULSAXOJYTLCB-GMKIWCPCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.55, ALogP 4.74, HBA 2, HBD 1, PSA 46.17, QED 0.79
Compound (SMILES): CCCCCCCCN(CCCCCCCC)C(=O)[C@H]1CC[C@H]2[C@@H]3CCC4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QOHMFVUSSJEPAK-RIYJIWCVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 556.92, ALogP 9.02, HBA 2, HBD 0, PSA 40.62, QED 0.19
Compound (SMILES): CC(C)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CCC4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIKey: KFZWDYQMBIYWFQ-KCCQPOKCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.62, ALogP 4.77, HBA 2, HBD 1, PSA 49.41, QED 0.74
Compound (SMILES): CC(C#N)[C@H]1CC[C@H]2[C@@H]3CCC4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RUSXTWFXTUGHQG-CXFCIHOKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 342.53, ALogP 4.63, HBA 2, HBD 0, PSA 44.1, QED 0.7
Compound (SMILES): CC(=O)[C@H]1[C@@H](C)C[C@H]2[C@@H]3CCC4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: YUEVEZWXYBGVTF-FOJVJRMVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 345.53, ALogP 4.3, HBA 2, HBD 0, PSA 37.38, QED 0.71
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4NC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)c1ccc[nH]1
InChIKey: XGBWNEKVHQUBJF-NQNBZDJJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 368.52, ALogP 4.33, HBA 2, HBD 2, PSA 61.96, QED 0.76
Compound (SMILES): CCC(C)C(=O)[C@H]1CC[C@H]2[C@@H]3CCC4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DAXMFHJYAYLAJM-MMWMKOSVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 373.58, ALogP 5.08, HBA 2, HBD 0, PSA 37.38, QED 0.69
Compound (SMILES): CN1C(=O)CC[C@@]2(C)C1CC[C@H]1[C@@H]3CC[C@H](C(=O)N4CCOCC4)[C@@]3(C)CC[C@@H]12
InChIKey: VVTQXJPULJIZQJ-XGLAWYMNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 402.58, ALogP 3.32, HBA 3, HBD 0, PSA 49.85, QED 0.68
Compound (SMILES): CN1C(=O)CC[C@@]2(C)C1CC[C@H]1[C@@H]3CC[C@H](C(=O)c4ccc[nH]4)[C@@]3(C)CC[C@@H]12
InChIKey: OWMWQKPUPFZUNE-GZRQTYAVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 382.55, ALogP 4.68, HBA 2, HBD 1, PSA 53.17, QED 0.76
Compound (SMILES): C[C@H]1CC2N(C)C(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCCO4)[C@H]12
InChIKey: SYCPRHSKXPRURM-VZEXTSPUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 359.55, ALogP 4.65, HBA 2, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): CN1C(=O)C=C[C@@]2(C)C1CC[C@H]1[C@@H]3CC[C@H](C(=O)c4ccc[nH]4)[C@@]3(C)CC[C@@H]12
InChIKey: ADCZPIWAYHWQLK-GZRQTYAVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 380.53, ALogP 4.45, HBA 2, HBD 1, PSA 53.17, QED 0.77
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4NC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2C(=O)c1ccc[nH]1
InChIKey: VZUZYJRNXGEFQV-NQNBZDJJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 366.51, ALogP 4.11, HBA 2, HBD 2, PSA 61.96, QED 0.77
Compound (SMILES): CCC(C)C(=O)[C@H]1CC[C@H]2[C@@H]3CCC4N(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QOBHVCSONWIIQM-MMWMKOSVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 371.57, ALogP 4.86, HBA 2, HBD 0, PSA 37.38, QED 0.71
Compound (SMILES): CCC(C)C(=O)[C@H]1CC[C@H]2[C@@H]3CCC4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: LKCRMGJZGXVDFH-QPWOPBDASA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.54, ALogP 4.52, HBA 2, HBD 1, PSA 46.17, QED 0.81
Compound (SMILES): CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CCC4N(C)C(=O)C=C(C#N)[C@]4(C)[C@H]3CC[C@]12C
InChIKey: JVJSTUXEZLLZPR-KCCQPOKCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.59, ALogP 4, HBA 3, HBD 0, PSA 64.41, QED 0.7
Compound (SMILES): CC(C(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CCC4N(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]12C.[Na+]
InChIKey: SLMZQCUCYDDENT-NXLSGPFYSA-M
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.51, ALogP 3.96, HBA 2, HBD 1, PSA 57.61, QED 0.81
Compound (SMILES): CO[C@H]1CC(=O)NC2CC[C@H]3[C@@H]4CC[C@H](C(N)=O)[C@@]4(C)CC[C@@H]3[C@]21C
InChIKey: AXHBIEPEDODFJJ-LMHCPCMNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.49, ALogP 2.23, HBA 3, HBD 2, PSA 81.42, QED 0.8
Compound (SMILES): CC(C)CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RDPJISLOFXUIDK-GMKIWCPCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.54, ALogP 4.52, HBA 2, HBD 1, PSA 46.17, QED 0.81
Compound (SMILES): CC(C(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CCC4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C.[Na+]
InChIKey: RULSUGHQPOQLFJ-TXYAOTRUSA-M
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.48, ALogP 3.62, HBA 2, HBD 2, PSA 66.4, QED 0.8
Compound (SMILES): CC(C)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CCC4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIKey: RYPMTHMHTXUIIA-KCCQPOKCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 400.61, ALogP 4.55, HBA 2, HBD 1, PSA 49.41, QED 0.76
Compound (SMILES): CC(C)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CCC4N(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIKey: XQSKEOBPPYRPOT-GBWSKGNQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 414.63, ALogP 4.89, HBA 2, HBD 0, PSA 40.62, QED 0.66
Compound (SMILES): CN1C(=O)C=C[C@@]2(C)C1CC[C@H]1[C@@H]3CC[C@H](C(=O)NC(C)(C)C)[C@@]3(C)CC[C@@H]12
InChIKey: RIGMJQYSJWLGJZ-MPUWMIDMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 386.58, ALogP 4.16, HBA 2, HBD 1, PSA 49.41, QED 0.74
Compound (SMILES): CC(C)(C)CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DFOUYXDPGWIRCV-KBFNAUCFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.66, ALogP 5.23, HBA 2, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(N)=O)CC[C@H]4[C@@H]3CC[C@@H]12
InChIKey: HICJAZWBDFYTCP-ALHYADCGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 330.47, ALogP 2.73, HBA 2, HBD 1, PSA 63.4, QED 0.8
Compound (SMILES): CCN(CC)C(=O)[C@H]1CCC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)OC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: LGKOHXBHQYUHPI-ZOGIJGBBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 404.6, ALogP 4.55, HBA 3, HBD 0, PSA 49.85, QED 0.69
Compound (SMILES): COC(CNC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C)OC
InChIKey: CNMHBXLAJWOUSO-MPUWMIDMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 420.59, ALogP 3.2, HBA 4, HBD 1, PSA 67.87, QED 0.69
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ZOIUUCNFVDJSJK-SKTQUGAYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.57, ALogP 4.04, HBA 2, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): CCN(CC)C(=O)[C@H]1CCC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)NC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: SLZJMEMEWDUTRZ-ZOGIJGBBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 403.61, ALogP 4.13, HBA 2, HBD 1, PSA 52.65, QED 0.77
Compound (SMILES): CN1C(=O)CC[C@@]2(C)C1CC[C@H]1[C@@H]3CC[C@H](C(=O)NC(C)(C)C)[C@@]3(C)CC[C@@H]12
InChIKey: NNVCQUGSNITOPM-MPUWMIDMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 388.6, ALogP 4.38, HBA 2, HBD 1, PSA 49.41, QED 0.72
Compound (SMILES): CN1C(=O)CC[C@H]2C1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCCO1
InChIKey: BPRIGTHVTULYGO-NWUJQAFJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 329.48, ALogP 4.13, HBA 2, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: HVYKDVIWDWBQOJ-LHCIGQOGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.57, ALogP 3.99, HBA 2, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): C=C(C)C1CCC(CO[C@H]2OC(CO)C(O)[C@H](O)[C@@H]2O)CC1
InChIKey: MONAHUOUARCHLM-FQRACZKHSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 46773.51 nM (pChEMBL 4.329999923706055)
Descriptors: MW 316.39, ALogP 0.19, HBA 6, HBD 4, PSA 99.38, QED 0.54
Compound (SMILES): C=C(C)C1CCC(COC2O[C@H](CO)[C@H](O)[C@@H](O)C2O)CC1
InChIKey: MONAHUOUARCHLM-DSOWNSMUSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 316.39, ALogP 0.19, HBA 6, HBD 4, PSA 99.38, QED 0.54
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)CN[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: RIPKPQCISZYLGE-GCUQHTCHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE (unknown origin)
Measurement: Ki = 2500.35 nM (pChEMBL 5.599999904632568)
Descriptors: MW 736.03, ALogP 4.19, HBA 9, HBD 6, PSA 174.96, QED 0.1
Compound (SMILES): COC(=O)N1[C@@H]2CC[C@H]1C[C@@](O)(C#Cc1cccc(C)c1)C2
InChIKey: SONLNLJEFBMKGV-ALXJQNPVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from mGlu5 receptor in Sprague-Dawley rat cortex after 1 hr by liquid scintillation counting
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 299.37, ALogP 2.47, HBA 3, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): COC(=O)N1[C@@H]2CCC[C@H]1C[C@@](O)(C#Cc1cccc(C)c1)C2
InChIKey: KLJKGKMNKZTMMQ-IZZQQSIFSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular calcium mobilization preincubated for 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 313.4, ALogP 2.86, HBA 3, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1O[C@H]1C[C@H]3CC[C@@H](C1)N3)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: DLMNRMMMRHQZQO-YNJHGXNASA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease D168Y mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 901.14, ALogP 5.48, HBA 11, HBD 4, PSA 194.36, QED 0.23
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1O[C@@H]1C[C@H]3CC[C@@H](C1)N3CCOC)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: HEEIJMKNGCBREX-ABXFNQQJSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease D168Y mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 933.18, ALogP 5.31, HBA 12, HBD 3, PSA 194.8, QED 0.25
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1O[C@@H]1C[C@H]3CC[C@@H](C1)N3CC)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: LIZPNDYUGXUWGM-BGOMOUHJSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease D168Y mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 903.16, ALogP 5.68, HBA 11, HBD 3, PSA 185.57, QED 0.26
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1O[C@H]1C[C@H]3CC[C@@H](C1)N3CCOC)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: JCBVCONOEOAUIB-BYILCJGPSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease D168Y mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 959.22, ALogP 5.84, HBA 12, HBD 3, PSA 194.8, QED 0.22
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1O[C@H]1C[C@H]3CC[C@@H](C1)N3C)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: SJKAIKDXYRESJA-FXBWNSQZSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease D168Y mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 915.17, ALogP 5.83, HBA 11, HBD 3, PSA 185.57, QED 0.26
Compound (SMILES): CC(=O)N1[C@@H]2CC[C@H]1C[C@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: KXVANVFVPHMDSA-WKCHPHFGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35,428 from rat brain DAT
Measurement: Ki = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 371.43, ALogP 4.61, HBA 2, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): C[C@]12CCC(=O)CC1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCCO1
InChIKey: FIXYHCKZCXMIME-AQJCEEDJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 330.51, ALogP 5.15, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)c1
InChIKey: WKDNQONLGXOZRG-BOPKNSRXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of Fc domain of IgG1-fused human BACE (1 to 460) expressed in HEK293 cells preincubated for 10 mins followed by substrate addition measured after 15 mins by TR-FRET assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 412.54, ALogP 4.24, HBA 5, HBD 1, PSA 72.86, QED 0.75
Compound (SMILES): CCNC[C@]1(Cc2ccccc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: FKFGLBKGJLUEHY-PYHIPCLTSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human cloned nociceptin receptor expressed in CHO cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 493.52, ALogP 7.55, HBA 2, HBD 1, PSA 15.27, QED 0.35
Compound (SMILES): CN(C)C[C@@]1(Cc2ccccc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: POKMSQBITKOFGE-OLFAKPFBSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human cloned nociceptin receptor expressed in CHO cells
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 493.52, ALogP 7.5, HBA 2, HBD 0, PSA 6.48, QED 0.34
Compound (SMILES): Clc1ccccc1C(c1ccccc1Cl)N1[C@@H]2CC[C@H]1C[C@@](Cc1ccccc1)(CN1CCCC1)C2
InChIKey: AFWWICDZLXWMDM-YHYNAULMSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human cloned nociceptin receptor expressed in CHO cells
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 519.56, ALogP 8.03, HBA 2, HBD 0, PSA 6.48, QED 0.31
Compound (SMILES): CC(=O)NC[C@@]1(c2ccccn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: GRJYWHVHJJCBMS-XKSFVOKXSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human cloned nociceptin receptor expressed in CHO cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 494.47, ALogP 6.18, HBA 3, HBD 1, PSA 45.23, QED 0.45
Compound (SMILES): CCNC[C@@]1(c2ccccn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: MMQKLOZOSNBOMG-XKSFVOKXSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human cloned nociceptin receptor expressed in CHO cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 480.48, ALogP 6.65, HBA 3, HBD 1, PSA 28.16, QED 0.41
Compound (SMILES): CN(C)C[C@@]1(c2ccccn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: ZGCZAGXQEGDZNM-XKSFVOKXSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human cloned nociceptin receptor expressed in CHO cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 480.48, ALogP 6.6, HBA 3, HBD 0, PSA 19.37, QED 0.4
Compound (SMILES): NC[C@@]1(c2cccnc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: SZYGNEQIOZZMCN-ZJZZYZHZSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human cloned nociceptin receptor expressed in CHO cells
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 452.43, ALogP 6, HBA 3, HBD 1, PSA 42.15, QED 0.52
Compound (SMILES): CC(=O)NC[C@@]1(c2cccnc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: NIQGOPMGIHRHHH-PFLFQYNRSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human cloned nociceptin receptor expressed in CHO cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 494.47, ALogP 6.18, HBA 3, HBD 1, PSA 45.23, QED 0.45
Compound (SMILES): NC[C@@]1(C2CCCCN2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: FKMZLMGCYLWSFS-QIORFDKFSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human cloned nociceptin receptor expressed in CHO cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 458.48, ALogP 5.8, HBA 3, HBD 2, PSA 41.29, QED 0.6
Compound (SMILES): O=C1CCCN1C[C@@]1(Cc2ccccc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: OWKXLMNVGWQRGP-IXXHMTOTSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human cloned nociceptin receptor expressed in CHO cells
Measurement: Ki = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 533.54, ALogP 7.56, HBA 2, HBD 0, PSA 23.55, QED 0.31
Compound (SMILES): NC[C@@]1(c2cccc(F)n2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: KDYIOJCWHMWUGE-JSCPRHNGSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human cloned nociceptin receptor expressed in CHO cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 470.42, ALogP 6.14, HBA 3, HBD 1, PSA 42.15, QED 0.46
Compound (SMILES): CC(=O)NC[C@@]1(c2cccc(F)n2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: ZERPWCGFRBPSIK-JXHXNGGNSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human cloned nociceptin receptor expressed in CHO cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 512.46, ALogP 6.32, HBA 3, HBD 1, PSA 45.23, QED 0.39
Compound (SMILES): CN(C)C[C@@]1(c2cccc(F)n2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: DCKZVPWLIXBUCF-JXHXNGGNSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human cloned nociceptin receptor expressed in CHO cells
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 498.47, ALogP 6.74, HBA 3, HBD 0, PSA 19.37, QED 0.35
Compound (SMILES): COc1cccc([C@]2(CNC(C)=O)C[C@H]3CC[C@@H](C2)N3C(c2ccccc2Cl)c2ccccc2Cl)n1
InChIKey: AOXJOMIDFAZSDN-VPIZKCOQSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human cloned nociceptin receptor expressed in CHO cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 524.49, ALogP 6.19, HBA 4, HBD 1, PSA 54.46, QED 0.4
Compound (SMILES): CC(=O)NC[C@@]1(C2CCCCN2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: HJNXZVCLXIZUJP-DLJLURIWSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human cloned nociceptin receptor expressed in CHO cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 500.51, ALogP 5.97, HBA 3, HBD 2, PSA 44.37, QED 0.51
Compound (SMILES): NC[C@@]1(Cc2ccc(F)cc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: BJUFPJMTZSDVBA-BWSICMMHSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human cloned nociceptin receptor expressed in CHO cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 483.46, ALogP 7.04, HBA 2, HBD 1, PSA 29.26, QED 0.41
Compound (SMILES): CC(=O)NC[C@@]1(Cc2ccc(F)cc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: LWHFPHWJGYILQD-OLFAKPFBSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human cloned nociceptin receptor expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 525.5, ALogP 7.21, HBA 2, HBD 1, PSA 32.34, QED 0.35
Compound (SMILES): Fc1ccc(C[C@]2(CN3CCCC3)C[C@H]3CC[C@@H](C2)N3C(c2ccccc2Cl)c2ccccc2Cl)cc1
InChIKey: TVEQTXYDMMDXJP-YHYNAULMSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human cloned nociceptin receptor expressed in CHO cells
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 537.55, ALogP 8.17, HBA 2, HBD 0, PSA 6.48, QED 0.3
Compound (SMILES): NC[C@@]1(c2ccccn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: UFRQYIYMPKDNCE-XTIHSXFESA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human cloned nociceptin receptor expressed in CHO cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 452.43, ALogP 6, HBA 3, HBD 1, PSA 42.15, QED 0.52
Compound (SMILES): CCNC[C@@]1(c2cccc(OC)n2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: IZDFSCOBLVTAHA-VPIZKCOQSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human cloned nociceptin receptor expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 510.51, ALogP 6.66, HBA 4, HBD 1, PSA 37.39, QED 0.37
Compound (SMILES): Cc1cccnc1[C@]1(CN)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: BDBVMIPKTBKEGG-VXECKQGCSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human cloned nociceptin receptor expressed in CHO cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 466.46, ALogP 6.31, HBA 3, HBD 1, PSA 42.15, QED 0.48
Compound (SMILES): CC(=O)NC[C@@]1(c2ncccc2C)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: TZBMHGJJIOTYPK-ISRMLTCMSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human cloned nociceptin receptor expressed in CHO cells
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 508.49, ALogP 6.49, HBA 3, HBD 1, PSA 45.23, QED 0.41
Compound (SMILES): NC[C@@]1(c2ncccc2CN2CCCCC2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: GJKBTTYGLLNMRA-QQIQKXCUSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human cloned nociceptin receptor expressed in CHO cells
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 549.59, ALogP 6.99, HBA 4, HBD 1, PSA 45.39, QED 0.35
Compound (SMILES): CC(=O)NC[C@@]1(c2ncccc2CN2CCCCC2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: IMIDFPPKYSNUMD-RCWXYCAMSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human cloned nociceptin receptor expressed in CHO cells
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 591.63, ALogP 7.16, HBA 4, HBD 1, PSA 48.47, QED 0.3
Compound (SMILES): COc1ccc([C@]2(CNC(C)=O)C[C@H]3CC[C@@H](C2)N3C(c2ccccc2Cl)c2ccccc2Cl)nc1
InChIKey: KIOAVAPANAYKHZ-VPIZKCOQSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human cloned nociceptin receptor expressed in CHO cells
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 524.49, ALogP 6.19, HBA 4, HBD 1, PSA 54.46, QED 0.4
Compound (SMILES): CC(=O)NC[C@@]1(c2ccc(Br)cn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: YKJDDXCOBJZEKH-XKSFVOKXSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human cloned nociceptin receptor expressed in CHO cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 573.36, ALogP 6.94, HBA 3, HBD 1, PSA 45.23, QED 0.35
Compound (SMILES): CC(=O)NC[C@@]1(c2ccc(N3CCCCC3)cn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: DNTGCBURADJXRN-NJDHVWSQSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human cloned nociceptin receptor expressed in CHO cells
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 577.6, ALogP 7.17, HBA 4, HBD 1, PSA 48.47, QED 0.32
Compound (SMILES): COc1cccc([C@]2(CN)C[C@H]3CC[C@@H](C2)N3C(c2ccccc2Cl)c2ccccc2Cl)n1
InChIKey: GFGAMAZMDQDNCJ-MZNYFNKISA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human cloned nociceptin receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 482.46, ALogP 6.01, HBA 4, HBD 1, PSA 51.38, QED 0.47
Compound (SMILES): NC[C@@]1(c2ccccc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: GQTHKBHBHWXVHR-AGPMEKIXSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human cloned nociceptin receptor expressed in CHO cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 451.44, ALogP 6.61, HBA 2, HBD 1, PSA 29.26, QED 0.47
Compound (SMILES): CNC[C@@]1(c2ccccc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: HMRUOZJONLJVAQ-PFLFQYNRSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human cloned nociceptin receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 465.47, ALogP 6.87, HBA 2, HBD 1, PSA 15.27, QED 0.43
Compound (SMILES): CN(C)C[C@@]1(c2ccccc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: LQONTWOLVITUJY-CYEXQSGMSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human cloned nociceptin receptor expressed in CHO cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 479.5, ALogP 7.21, HBA 2, HBD 0, PSA 6.48, QED 0.37
Compound (SMILES): CC(=O)NC[C@@]1(c2ccccc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: XCYVMPGKVNMSEA-CYEXQSGMSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human cloned nociceptin receptor expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 493.48, ALogP 6.78, HBA 2, HBD 1, PSA 32.34, QED 0.41
Compound (SMILES): COC(=O)NC[C@@]1(c2ccccc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: MZKLGGMSURIMAQ-ISRMLTCMSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human cloned nociceptin receptor expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 509.48, ALogP 7, HBA 3, HBD 1, PSA 41.57, QED 0.39
Compound (SMILES): CC(=O)N(C)C[C@@]1(c2ccccc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: LSYABWXWGWNAGZ-PYHIPCLTSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human cloned nociceptin receptor expressed in CHO cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 507.51, ALogP 7.13, HBA 2, HBD 0, PSA 23.55, QED 0.35
Compound (SMILES): Clc1ccccc1C(c1ccccc1Cl)N1[C@@H]2CC[C@H]1C[C@](CN1CCCC1)(c1ccccc1)C2
InChIKey: FUUUXOAXWYRZII-GFZZCLOPSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human cloned nociceptin receptor expressed in CHO cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 505.53, ALogP 7.74, HBA 2, HBD 0, PSA 6.48, QED 0.34
Compound (SMILES): O=C1CCCN1C[C@@]1(c2ccccc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: DDHWXORKEQZBDI-JBWCHXGGSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human cloned nociceptin receptor expressed in CHO cells
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 519.52, ALogP 7.27, HBA 2, HBD 0, PSA 23.55, QED 0.34
Compound (SMILES): CC(=O)NC[C@@]1(c2ccc(F)cc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: GGKUPGQDZLSEPC-CYEXQSGMSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human cloned nociceptin receptor expressed in CHO cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 511.47, ALogP 6.92, HBA 2, HBD 1, PSA 32.34, QED 0.39
Compound (SMILES): COc1ccc([C@]2(CNC(C)=O)C[C@H]3CC[C@@H](C2)N3C(c2ccccc2Cl)c2ccccc2Cl)cc1
InChIKey: WDMPXDREEFNEFP-SZUMIOBZSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human cloned nociceptin receptor expressed in CHO cells
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 523.5, ALogP 6.79, HBA 3, HBD 1, PSA 41.57, QED 0.37