lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1cccc(N2C(=O)C[C@H]3[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)OC(C)(C)C)CCCN3C2=O)c1
InChIKey: CQERODVQPASAAN-PVHODMMVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 specific binding to cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 50.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 588.71, ALogP 4.18, HBA 6, HBD 3, PSA 127.08, QED 0.38
Compound (SMILES): CC(=O)Oc1cccc(N2C(=O)C[C@H]3[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)OC(C)(C)C)CCCN3C2=O)c1
InChIKey: IVAFMXMNYZOMLW-PVHODMMVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 specific binding to cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 70.3 nM (pChEMBL 7.150000095367432)
Descriptors: MW 603.68, ALogP 4.04, HBA 7, HBD 3, PSA 150.14, QED 0.27
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2C(=O)N(C3CCCCC3)C(=O)C[C@H]12
InChIKey: PSRVOMNSTGJQHT-CCDWMCETSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 specific binding to cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 551.69, ALogP 4.24, HBA 5, HBD 3, PSA 123.84, QED 0.5
Compound (SMILES): Cc1cccc(N2C(=O)C[C@@H]3[C@@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)OC(C)(C)C)CCCN3C2=O)c1
InChIKey: FGPHKRIEFIBUOS-KKUQBAQOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 specific binding to cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 559.67, ALogP 4.42, HBA 5, HBD 3, PSA 123.84, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)C[C@H]12
InChIKey: NFYHLEZOLSLKJA-CCDWMCETSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 specific binding to cholecystokinin type A receptor in rat pancreas
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 590.64, ALogP 4.02, HBA 7, HBD 3, PSA 166.98, QED 0.28
Compound (SMILES): CN1C(=O)C[C@@H]2[C@@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)CCCN2C1=O
InChIKey: SEDFKHONUTUQAC-SLFFLAALSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 specific binding to cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 9162 nM (pChEMBL 5.039999961853027)
Descriptors: MW 483.57, ALogP 2.54, HBA 5, HBD 3, PSA 123.84, QED 0.6
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)C[C@H]2[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)CCCN2C1=O
InChIKey: HAHDIJYZOQGECB-UBQPIHBDSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 specific binding to cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 573.69, ALogP 4.67, HBA 5, HBD 3, PSA 123.84, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2C(=O)N(c3ccncc3)C(=O)C[C@H]12
InChIKey: RXWYCVCRKXQIKP-KMDXXIMOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 specific binding to cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 546.63, ALogP 3.5, HBA 6, HBD 3, PSA 136.73, QED 0.43
Compound (SMILES): Cc1ccc(N2C(=O)C[C@@H]3[C@@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)OC(C)(C)C)CCCN3C2=O)cc1
InChIKey: CFELHZHMJBEVRS-KKUQBAQOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 specific binding to cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 559.67, ALogP 4.42, HBA 5, HBD 3, PSA 123.84, QED 0.41
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: SBIZXCKDTDLJHC-FUANUBAPSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of Tachykinin receptor 1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 894.02, ALogP 3.54, HBA 7, HBD 7, PSA 201.83, QED 0.12
Compound (SMILES): COc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)O)NC2=O)cc1
InChIKey: FWQSUKMMZDBROS-WUOJXAKJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of Tachykinin receptor 1
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 855.99, ALogP 2.26, HBA 8, HBD 7, PSA 211.06, QED 0.11
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: HRPYLLLWDCANGS-UVNMLMKLSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of Tachykinin receptor 1
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 843.96, ALogP 2.39, HBA 7, HBD 7, PSA 201.83, QED 0.12
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: DKFVQZBJYIGRJV-XXFYTOHFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of Tachykinin receptor 1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 876.03, ALogP 3.4, HBA 7, HBD 7, PSA 201.83, QED 0.12
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cn2ccc3ccccc32)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: SPYQPOOICBVIJX-AYVIFYHYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of Tachykinin receptor 1
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 865, ALogP 2.66, HBA 8, HBD 7, PSA 206.76, QED 0.12
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: AJVHBIHBNFGOHB-BZDRKYDISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against Tachykinin receptor 1 expressed in CHO cells, using [125]SP as radioligand.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1546.77
Compound (SMILES): C[C@H](NC(=O)CN)C(=O)N[C@H]1CSSC[C@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: XXUOOQREUFQRJA-AUIUKIKHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against Tachykinin receptor 1 expressed in CHO cells, using [125]SP as radioligand.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1674.9
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: SUNHUNZIGMRKTB-GOXSYBKXSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Concentration required to displace 50% of [3H]oxytocin from rat uterine receptor.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 769.95, ALogP 1.95, HBA 8, HBD 4, PSA 181.84, QED 0.3
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCC=NN2C1=O
InChIKey: KHZMWMBLYZHOQJ-KXQLWDMUSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Concentration required to displace 50% of [3H]oxytocin from rat uterine receptor.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 754.89, ALogP 1.54, HBA 8, HBD 5, PSA 205.06, QED 0.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: ILLSOIRJMQNTIA-YCTRJVDCSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Concentration required to displace 50% of [3H]oxytocin from rat uterine receptor.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 766.94, ALogP 2.62, HBA 7, HBD 4, PSA 176.91, QED 0.3
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2cccc3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: FZODYNLXPKUMGF-YCTRJVDCSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Concentration required to displace 50% of [3H]oxytocin from rat uterine receptor.
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 766.94, ALogP 2.62, HBA 7, HBD 4, PSA 176.91, QED 0.3
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(O)CC(=O)N[C@H](C(=O)NC(CC(N)=O)C(=O)NC[C@@H](C)O)C(C)C)[C@@H](C)CC
InChIKey: HZYGFGFQBHMYQZ-ULORJZGDSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Inhibition of conversion of big endothelial-1 (Big ET-1) to ET-1 by endothelin converting enzyme(ECE) in rat lung membrane.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 772, ALogP 0.74, HBA 10, HBD 9, PSA 267.38, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(O)CC(=O)N[C@@H](CC(N)=O)C(=O)NC[C@H](C)O)[C@@H](C)CC
InChIKey: KNZNEBJKRKXBAJ-MAMPMTGXSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Inhibition of conversion of big endothelial-1 (Big ET-1) to ET-1 by endothelin converting enzyme(ECE) in rat lung membrane.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 672.86, ALogP 0.6, HBA 9, HBD 8, PSA 238.28, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: LQCJJENFTPZACS-CKMCQWPASA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Inhibition of conversion of big endothelial-1 (Big ET-1) to ET-1 by endothelin converting enzyme(ECE) in rat lung membrane.
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 595.83, ALogP 4.64, HBA 5, HBD 5, PSA 127.76, QED 0.21
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccc2ccccc2c1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: WOTVFZVYVNFVGQ-AGKYWFPGSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Inhibition of conversion of big endothelial-1 (Big ET-1) to ET-1 by endothelin converting enzyme(ECE) in rat lung membrane.
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 653.9, ALogP 6.03, HBA 6, HBD 5, PSA 136.99, QED 0.16
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: CSTWSEPSGWXLDX-BRHZJGCFSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Inhibition of conversion of big endothelial-1 (Big ET-1) to ET-1 by endothelin converting enzyme(ECE) in rat lung membrane.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 609.89, ALogP 5.6, HBA 6, HBD 5, PSA 136.99, QED 0.16
Compound (SMILES): CCOC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)[C@@H](C)CC
InChIKey: IVZIEQBJFWEIMD-LGCXHFNYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Inhibition of conversion of big endothelial-1 (Big ET-1) to ET-1 by endothelin converting enzyme(ECE) in rat lung membrane.
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 555.76, ALogP 3.84, HBA 7, HBD 4, PSA 143.06, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C)[C@@H](C)CC
InChIKey: QCJGETVAMMABIO-XFNMXBBLSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Inhibition of conversion of big endothelial-1 (Big ET-1) to ET-1 by endothelin converting enzyme(ECE) in rat lung membrane.
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 569.83, ALogP 4.68, HBA 6, HBD 5, PSA 136.99, QED 0.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NCCc1ccccn1
InChIKey: QZHUFCAPALTNSM-LRLYEUBCSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Inhibition of conversion of big endothelial-1 (Big ET-1) to ET-1 by endothelin converting enzyme(ECE) in rat lung membrane.
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 645.89, ALogP 4.42, HBA 7, HBD 5, PSA 158.75, QED 0.17
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)CC(=O)N[C@H](C(=O)O)C(C)C
InChIKey: WRNYZKXDJHJYDF-BMNPDWMFSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Inhibition of conversion of big endothelial-1 (Big ET-1) to ET-1 by endothelin converting enzyme(ECE) in rat lung membrane.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 713.92, ALogP 4.57, HBA 7, HBD 7, PSA 198.95, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)N[C@@H](CC(C)C)C(O)CC(=O)O
InChIKey: OJTMLSFMMJZVBH-HAEKHIIKSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Inhibition of conversion of big endothelial-1 (Big ET-1) to ET-1 by endothelin converting enzyme(ECE) in rat lung membrane.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 527.7, ALogP 3.36, HBA 6, HBD 5, PSA 154.06, QED 0.25
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(O)CC(=O)O
InChIKey: QIOMPQZQWLOGOE-JUQSBVICSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Inhibition of conversion of big endothelial-1 (Big ET-1) to ET-1 by endothelin converting enzyme(ECE) in rat lung membrane.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 541.73, ALogP 3.75, HBA 6, HBD 5, PSA 154.06, QED 0.22
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: QPHBZNSUEDRPBX-TYOPREAOSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Inhibition of conversion of big endothelial-1 (Big ET-1) to ET-1 by endothelin converting enzyme(ECE) in rat lung membrane.
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 642.88, ALogP 5.36, HBA 6, HBD 6, PSA 152.78, QED 0.15
Compound (SMILES): CCOC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CC)[C@@H](C)CC
InChIKey: MIRAMMMXFXHKPC-SFVOSZBNSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Inhibition of conversion of big endothelial-1 (Big ET-1) to ET-1 by endothelin converting enzyme(ECE) in rat lung membrane.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 529.72, ALogP 3.3, HBA 7, HBD 4, PSA 143.06, QED 0.24
Compound (SMILES): CCOC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CC)[C@@H](C)CC
InChIKey: MIRAMMMXFXHKPC-ACXQXYJUSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Inhibition of conversion of big endothelial-1 (Big ET-1) to ET-1 by endothelin converting enzyme(ECE) in rat lung membrane.
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 529.72, ALogP 3.3, HBA 7, HBD 4, PSA 143.06, QED 0.24
Compound (SMILES): CCOC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)CC)[C@@H](C)CC
InChIKey: MIRAMMMXFXHKPC-QPJCPEQFSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Inhibition of conversion of big endothelial-1 (Big ET-1) to ET-1 by endothelin converting enzyme(ECE) in rat lung membrane.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 529.72, ALogP 3.3, HBA 7, HBD 4, PSA 143.06, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(O)CC(N)=O)[C@@H](C)CC
InChIKey: BRTBRESKDDRILO-RVPRXVRWSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Inhibition of conversion of big endothelial-1 (Big ET-1) to ET-1 by endothelin converting enzyme(ECE) in rat lung membrane.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 500.68, ALogP 2.22, HBA 6, HBD 5, PSA 159.85, QED 0.25
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NS(=O)(=O)N1CCN(C)CC1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: ULOCIXFRXPKOGB-LREHCXSPSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Inhibition of conversion of big endothelial-1 (Big ET-1) to ET-1 by endothelin converting enzyme(ECE) in rat lung membrane.
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 716, ALogP 3.59, HBA 7, HBD 5, PSA 151.31, QED 0.17
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)N(C)CCN(C)C)C(=O)N[C@@H](Cc1ccc2ccccc2c1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: KSTOBDMSDPHGEE-LREHCXSPSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Inhibition of conversion of big endothelial-1 (Big ET-1) to ET-1 by endothelin converting enzyme(ECE) in rat lung membrane.
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 681.96, ALogP 4.71, HBA 6, HBD 5, PSA 134.24, QED 0.15
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NCCN(C)C
InChIKey: BOSPICWLJZJSAX-FVCDFAAQSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Inhibition of conversion of big endothelial-1 (Big ET-1) to ET-1 by endothelin converting enzyme(ECE) in rat lung membrane.
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 611.87, ALogP 3.34, HBA 7, HBD 5, PSA 149.1, QED 0.17
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NCC(C)C
InChIKey: HFWXMIVGMOQFCK-FVCDFAAQSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Inhibition of conversion of big endothelial-1 (Big ET-1) to ET-1 by endothelin converting enzyme(ECE) in rat lung membrane.
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 596.85, ALogP 4.44, HBA 6, HBD 5, PSA 145.86, QED 0.18
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(O)CC(=O)NCC1CCCCC1)[C@@H](C)CC
InChIKey: KOEQMVDCLYAUJM-GGNQWCFRSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Inhibition of conversion of big endothelial-1 (Big ET-1) to ET-1 by endothelin converting enzyme(ECE) in rat lung membrane.
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 596.85, ALogP 4.44, HBA 6, HBD 5, PSA 145.86, QED 0.18
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(O)CC(=O)NCC(C)C)[C@@H](C)CC
InChIKey: NDYYXVKIFGODKU-RCWCPIMJSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Inhibition of conversion of big endothelial-1 (Big ET-1) to ET-1 by endothelin converting enzyme(ECE) in rat lung membrane.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 556.79, ALogP 3.51, HBA 6, HBD 5, PSA 145.86, QED 0.2
Compound (SMILES): CC(C)(C)OC(=O)N[C@@](C)(Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@@H]12.CC(C)(C)OC(=O)N[C@@](C)(Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@H]12
InChIKey: FHQCDPMVKSEDCX-QJOBRNKESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity by competitive inhibition of the radioligand [3H]pCCK-8 at Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 = 42.4 nM (pChEMBL 7.369999885559082)
Descriptors: MW 1147.39
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Nc2nnc(S(N)(=O)=O)s2)CC(=O)[O-])CC(=O)[O-])s1.[Zn+2]
InChIKey: LGWCXRWBAQYKFX-UHFFFAOYSA-L
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned isozyme, human carbonic anhydrase I
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 717.75, ALogP -4.58, HBA 18, HBD 7, PSA 351.7, QED 0.06
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC(=O)[O-])CC(=O)[O-])cc1.[Zn+2]
InChIKey: FFARHRJNWRFQNO-UHFFFAOYSA-L
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned isozyme, human carbonic anhydrase I
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 701.74, ALogP -2.28, HBA 12, HBD 7, PSA 300.14, QED 0.08
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NCc2ccc(S(N)(=O)=O)cc2)CC(=O)[O-])CC(=O)[O-])cc1.[Zn+2]
InChIKey: WGBQLHXVDNAZSW-UHFFFAOYSA-L
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned isozyme, human carbonic anhydrase I
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 729.79, ALogP -2.93, HBA 12, HBD 7, PSA 300.14, QED 0.06
Compound (SMILES): NS(=O)(=O)c1ccc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1
InChIKey: RMCYKIOWPVOBJX-KZZRWZIVSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 334.35, ALogP -2.45, HBA 8, HBD 6, PSA 162.34, QED 0.35
Compound (SMILES): C[C@H]1O[C@@H](Nc2ccc(S(N)(=O)=O)cc2)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: UQSFUQLWOVFBKX-YCRWKWEJSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 318.35, ALogP -1.43, HBA 7, HBD 5, PSA 142.11, QED 0.46
Compound (SMILES): C/C(=N/O)C1=CC=C2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GCZNCFBHXOGSAA-BWMHIPIRSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid releasing assay (AARA), utilizing intact P450c17-expressing Escherichia coli or P450c17-LNCaP cells as the enzyme source.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 325.45, ALogP 4.82, HBA 3, HBD 1, PSA 49.66, QED 0.43
Compound (SMILES): C/C(=N/O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: APPUXDKAIYXQHD-YMXNQFANSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid releasing assay (AARA), utilizing intact P450c17-expressing Escherichia coli or P450c17-LNCaP cells as the enzyme source.
Measurement: IC50 = 12050 nM (pChEMBL 4.920000076293945)
Descriptors: MW 347.5, ALogP 3.89, HBA 4, HBD 3, PSA 73.05, QED 0.29
Compound (SMILES): C[C@]12CC[C@@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=C\C=N\O)CC[C@@H]12
InChIKey: PISNLBSRVGDYRY-UDALDTANSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid releasing assay (AARA), utilizing intact P450c17-expressing Escherichia coli or P450c17-LNCaP cells as the enzyme source.
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 329.48, ALogP 4.7, HBA 3, HBD 2, PSA 52.82, QED 0.32
Compound (SMILES): CN(C)CCCN(C)CCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(NNC(=O)NC2c3ccccc3CCc3ccccc32)c([N+](=O)[O-])c1
InChIKey: NSKPGTTUWOXHBF-HKBQPEDESA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: Inhibition of specific binding of [3H]-BK (1 nM) to rat Bradykinin receptor B2 by 50% in NG108-15 cell membranes
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 706.87, ALogP 3.26, HBA 9, HBD 4, PSA 169.26, QED 0.15
Compound (SMILES): CC1(C(=O)/C=C(\O)c2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1
InChIKey: FSHKWBYMYDCHAB-HKWRFOASSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human dopamine receptor D2 stably expressed in CHO cells.
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 369.89, ALogP 5.11, HBA 3, HBD 1, PSA 40.54, QED 0.59
Compound (SMILES): O=C(/C=C(\O)c1ccc(Cl)cc1)C1CCN(Cc2ccccc2)CC1
InChIKey: IALFUNSVFHBTHD-ZHZULCJRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human dopamine receptor D2 stably expressed in CHO cells.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 355.87, ALogP 4.72, HBA 3, HBD 1, PSA 40.54, QED 0.62
Compound (SMILES): COc1cccc2c(C(=O)N[C@@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)c(C)n(CCN3CCCCC3)c12
InChIKey: OEDGGXXCAJJJCI-LVPRMVSMSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against human CB2 receptor expressed in CHO cells by using WIN-55212-2 Mesylate [573H] as Radioactive tracer
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 451.66, ALogP 5.39, HBA 4, HBD 1, PSA 46.5, QED 0.64
Compound (SMILES): COc1cccc2c(C(=O)N[C@@H]3C4(C)CCC(C4)C3(C)C)cn(CCN3CCOCC3)c12
InChIKey: VQGDMQICNRCQEH-OUXPZVHUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against human CB2 receptor expressed in CHO cells by using WIN-55212-2 Mesylate [573H] as Radioactive tracer
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 439.6, ALogP 3.93, HBA 5, HBD 1, PSA 55.73, QED 0.74
Compound (SMILES): COc1cccc2c(C(=O)NC3C(C)(C)[C@@H]4CC[C@@]3(C)C4)c(C)n(CCN(C)C)c12
InChIKey: GOTMKWHLCZVWNF-QFSZVTIDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against human CB2 receptor expressed in CHO cells by using WIN-55212-2 Mesylate [573H] as Radioactive tracer
Measurement: Ki = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 411.59, ALogP 4.46, HBA 4, HBD 1, PSA 46.5, QED 0.76
Compound (SMILES): CCCCCn1c(C)c(C(=O)NC2C(C)(C)[C@@H]3CC[C@@]2(C)C3)c2cccc(OC)c21
InChIKey: RPGZRVZCBGRDRB-ZNSGIYGDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against human CB2 receptor expressed in CHO cells by using WIN-55212-2 Mesylate [573H] as Radioactive tracer
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 410.6, ALogP 6.09, HBA 3, HBD 1, PSA 43.26, QED 0.56
Compound (SMILES): COc1cccc2c(C(=O)NC3C(C)(C)[C@@H]4CC[C@@]3(C)C4)c(C)n(CCCN3CCOCC3)c12
InChIKey: KRAJWPRRKULWHQ-GVEVBEQQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against human CB2 receptor expressed in CHO cells by using WIN-55212-2 Mesylate [573H] as Radioactive tracer
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 467.65, ALogP 4.63, HBA 5, HBD 1, PSA 55.73, QED 0.65
Compound (SMILES): COCCn1c(C)c(C(=O)NC2C(C)(C)[C@@H]3CC[C@@]2(C)C3)c2cccc(OC)c21
InChIKey: RGLUCTFRNHDAOB-ULUIDYOUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against human CB2 receptor expressed in CHO cells by using WIN-55212-2 Mesylate [573H] as Radioactive tracer
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 398.55, ALogP 4.55, HBA 4, HBD 1, PSA 52.49, QED 0.78
Compound (SMILES): CCc1c(C(=O)N[C@H]2C3(C)CCC(C3)C2(C)C)c2cccc(OC)c2n1CCN1CCOCC1
InChIKey: KLYCJMRYFUFNJU-YKJBCWCOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against human CB2 receptor expressed in CHO cells by using WIN-55212-2 Mesylate [573H] as Radioactive tracer
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 467.65, ALogP 4.49, HBA 5, HBD 1, PSA 55.73, QED 0.65
Compound (SMILES): COc1cc(F)cc2c(C(=O)N[C@H]3C4(C)CCC(C4)C3(C)C)c(C)n(CCN3CCOCC3)c12
InChIKey: FINTYTPBRFYBCW-FFHWWOCNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against human CB2 receptor expressed in CHO cells by using WIN-55212-2 Mesylate [573H] as Radioactive tracer
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 471.62, ALogP 4.37, HBA 5, HBD 1, PSA 55.73, QED 0.68
Compound (SMILES): CC(C)(O)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC3CCC3)c2)cc1
InChIKey: AVXCMHNTBOYIOT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: In vitro inhibitory activity was determined against human Phosphodiesterase 4 isoform using a construct representing the common region of spliced variants expressed as a GST-fusion protein in Sf 9 cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 469.53, ALogP 5.45, HBA 4, HBD 1, PSA 65.63, QED 0.33
Compound (SMILES): [O-][n+]1ccc(CC(c2ccc(OC(F)F)c(OC3CCC3)c2)c2cnc(C(O)(C(F)(F)F)C(F)(F)F)s2)cc1
InChIKey: YWUCPUGCBMHGBJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: In vitro inhibitory activity was determined against human Phosphodiesterase 4 isoform using a construct representing the common region of spliced variants expressed as a GST-fusion protein in Sf 9 cells
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 584.49, ALogP 6, HBA 6, HBD 1, PSA 78.52, QED 0.19
Compound (SMILES): [O-][n+]1ccc(CC(c2ccc(OC(F)F)c(OC3CC3)c2)c2cnc(C(O)(C(F)(F)F)C(F)(F)F)s2)cc1
InChIKey: MAPDIHNVSBQMEP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: In vitro inhibitory activity was determined against human Phosphodiesterase 4 isoform using a construct representing the common region of spliced variants expressed as a GST-fusion protein in Sf 9 cells
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 570.46, ALogP 5.61, HBA 6, HBD 1, PSA 78.52, QED 0.21
Compound (SMILES): O=C1Nc2ccc3ncsc3c2/C1=C/Nc1ccc(S(=O)(=O)N[n+]2ccc3ccccc3c2)cc1
InChIKey: IYLDFGXTNQSFHI-UHFFFAOYSA-O
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 500.59, ALogP 4.07, HBA 6, HBD 3, PSA 104.07, QED 0.25
Compound (SMILES): C[C@@H](N)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: FLEBIYNUTZNISZ-NFJVIFTASA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular steroid 17-alpha-hydroxylase
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 317.52, ALogP 4.27, HBA 2, HBD 2, PSA 46.25, QED 0.71
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3ccncc3)=CC[C@@H]12
InChIKey: MDKFLRXFVIMNBI-VJLLXTKPSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Ability to inhibit the C17,20-lyase enzyme by 50% using 17-alpha-hydroxyprogesterone as substrate.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 349.52, ALogP 5.4, HBA 2, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccc(I)cc2O)C[C@H]2CC[C@H]1N2C
InChIKey: QYYWMLHRGDGTBW-WAZAZEMKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Compound was tested for inhibitory activity to displace [3H]WIN-35428 at dopamine transporter in Rat Striatal Membranes.
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 445.25, ALogP 2.18, HBA 6, HBD 1, PSA 76.07, QED 0.57
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3ccccn3)=CC[C@@H]12
InChIKey: IZUINOWPAPJQQC-IGJOJHROSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Ability to inhibit the C17,20-lyase enzyme by 50% using 17-alpha-hydroxyprogesterone as substrate.
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 349.52, ALogP 5.4, HBA 2, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2O)C[C@H]2CC[C@H]1N2C
InChIKey: PEISRHQJLATJPJ-WAZAZEMKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Compound was tested for inhibitory activity to displace [3H]WIN-35428 at dopamine transporter in Rat Striatal Membranes.
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 319.36, ALogP 1.57, HBA 6, HBD 1, PSA 76.07, QED 0.85
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2OC(C)=O)CC2CC[C@H]1N2C
InChIKey: BGTCUQCBSAMJBH-LZVFZQKMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Compound was tested for inhibitory activity to displace [3H]WIN-35428 at dopamine transporter in Rat Striatal Membranes.
Measurement: IC50 = 69.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 361.39, ALogP 1.79, HBA 7, HBD 0, PSA 82.14, QED 0.6
Compound (SMILES): COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1OC(=O)c1ccc(O)cc1)N2C
InChIKey: RDFDJKYDYAUNDB-HYIGYNPQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Compound was tested for inhibitory activity to displace [3H]WIN-35428 at dopamine transporter in Rat Striatal Membranes.
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 319.36, ALogP 1.57, HBA 6, HBD 1, PSA 76.07, QED 0.85
Compound (SMILES): COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1OC(=O)c1cccc(O)c1)N2C
InChIKey: IQXBUEUAOWARGT-HYIGYNPQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Compound was tested for inhibitory activity to displace [3H]WIN-35428 at dopamine transporter in Rat Striatal Membranes.
Measurement: IC50 = 1183 nM (pChEMBL 5.929999828338623)
Descriptors: MW 319.36, ALogP 1.57, HBA 6, HBD 1, PSA 76.07, QED 0.85
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccc(I)cc2)C[C@H]2CC[C@H]1N2C
InChIKey: BRRFCLVJGYVEQO-APIJFGDWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Compound was tested for inhibitory activity to displace [3H]WIN-35428 at dopamine transporter in Rat Striatal Membranes.
Measurement: IC50 = 2522 nM (pChEMBL 5.599999904632568)
Descriptors: MW 429.25, ALogP 2.47, HBA 5, HBD 0, PSA 55.84, QED 0.55
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2ccc(F)c3ccoc23)CC1
InChIKey: IVJVVSGUEHDXJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards human 5-hydroxytryptamine 1D receptor in L-M(tk-) cells using [3H]GR-125743 as radioligand
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 420.48, ALogP 4.46, HBA 4, HBD 1, PSA 68.7, QED 0.66
Compound (SMILES): C[C@@H](Cn1c2ccccc2c2c(N)nc(-c3ccccc3)nc21)c1ccccc1
InChIKey: PGJRTTHHPLVCQW-KRWDZBQOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Radioligand binding assay for [3H]-PIA affinity towards Adenosine A1 receptor of rat cerebral cortical membrane
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 378.48, ALogP 5.64, HBA 4, HBD 1, PSA 56.73, QED 0.44
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@@]43C(F)F)[C@@H]1CC[C@@H]2O
InChIKey: KWKOBGYDJILZHR-JLZSVDHQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of 1 uM [1-beta-3H]-androstenedione binding to human placental microsome Cytochrome P450 19A1
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 310.43, ALogP 4.95, HBA 1, HBD 1, PSA 20.23, QED 0.68
Compound (SMILES): CC[C@@H]1CNc2cc3oc(=O)cc(C(F)(F)F)c3cc2[C@H]1CC
InChIKey: ABMNASWKARFNAA-ZJUUUORDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro agonistic activity against human androgen receptor using cotransfection assay in CV-1 cells.
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 325.33, ALogP 4.76, HBA 3, HBD 1, PSA 42.24, QED 0.81
Compound (SMILES): CC[C@H]1c2cc3c(C(F)(F)F)cc(=O)oc3cc2NC[C@H]1C
InChIKey: HGHRCZOIYJBGPL-RKDXNWHRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro agonistic activity against human androgen receptor using cotransfection assay in CV-1 cells.
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 311.3, ALogP 4.37, HBA 3, HBD 1, PSA 42.24, QED 0.8
Compound (SMILES): CC[C@@H]1c2cc3c(C(F)(F)F)cc(=O)oc3cc2NC[C@H]1C
InChIKey: HGHRCZOIYJBGPL-BDAKNGLRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro agonistic activity against human androgen receptor using cotransfection assay in CV-1 cells.
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 311.3, ALogP 4.37, HBA 3, HBD 1, PSA 42.24, QED 0.8
Compound (SMILES): O=C(c1cccs1)N(c1c(Cl)cccc1Cl)C1CCN(Cc2ccccc2)CC1
InChIKey: UWAWUASXFCAUES-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: In vitro affinity for muscarinic M3 receptor.
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 445.42, ALogP 6.37, HBA 3, HBD 0, PSA 23.55, QED 0.46
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@@H](O)C4(C(=O)OCCCC)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: SPARTCPUGRJFRS-PBDCIXLPSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Effective concentration required for inhibition of Vitamin D3 receptor
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 512.73, ALogP 5.8, HBA 5, HBD 3, PSA 86.99, QED 0.21
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@@H](O)C4(/C=C/C(=O)OCC)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: FUDAEUIGIJZUAY-UMIRZPQISA-N
Target: Vitamin D3 receptor A (SINGLE PROTEIN), Danio rerio
UniProt: Q9PTN2
Assay: Binding affinity to zebrafish VDR LBD assessed as Kd for fluorescein-labeled SRC1 NR2 peptide binding by micro-scale thermophoresis method
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.72, ALogP 5.58, HBA 5, HBD 3, PSA 86.99, QED 0.23
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@@H]2O[C@H](C(=O)O)C[C@H](O)[C@@H]2O)C=C[C@H]3[C@H]1C5
InChIKey: CWMQXBPTKBKIND-DIIXXUCDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: mu-1 receptor binding affinity in rat brain by 3H [d-Ala2, d-Leu5] enkephalin displacement.
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 445.47, ALogP 0.14, HBA 8, HBD 4, PSA 128.92, QED 0.48
Compound (SMILES): CCCN(CCCCN1C(=O)CC(C)(C)CC1=O)[C@H]1CCc2ccc3[nH]cc(C=O)c3c2C1.O
InChIKey: CHUHEUVYBZLIPW-BOXHHOBZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1A receptor expressed in CHO cells, by using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 451.61, ALogP 4.51, HBA 4, HBD 1, PSA 73.48, QED 0.35
Compound (SMILES): CC[C@@H]1CN2C(=O)N(C)c3ncn(C)c3C2=N1.Cl.Cl.O
InChIKey: BEFIXKCXJLXFTR-LSBIWMFESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor by displacing [3H]CHA radioligand in rat brain cortical membrane
Measurement: Ki = 75500 nM (pChEMBL 4.119999885559082)
Descriptors: MW 233.28, ALogP 0.83, HBA 4, HBD 0, PSA 53.73, QED 0.72
Compound (SMILES): CC[C@H]1CN2C(=O)N(C)c3nc(-c4ccccc4)n(C)c3C2=N1.Cl.O
InChIKey: CBIIGYMTSYTSGB-LTCKWSDVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor by displacing [3H]CHA radioligand in rat brain cortical membrane
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 309.37, ALogP 2.5, HBA 4, HBD 0, PSA 53.73, QED 0.86
Compound (SMILES): C[C@H]1CN=C2c3c(ncn3C)N(C)C(=O)N21.Cl.Cl.O
InChIKey: VBWXTQKPXZSEED-GSUNZCPGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor by displacing [3H]CHA radioligand in rat brain cortical membrane
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 219.25, ALogP 0.44, HBA 4, HBD 0, PSA 53.73, QED 0.64
Compound (SMILES): C[C@H](NC(=O)OCCCc1c[nH]cn1)C1CCCCC1.O.O=C(O)/C=C/C(=O)O
InChIKey: RPBNKGQSBDWUSS-IYZSYBCRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro inhibition of binding of [125I]iodoproxyfan against human Histamine H3 receptor stably transfected on CHO-K1 cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 279.38, ALogP 3.04, HBA 3, HBD 2, PSA 67.01, QED 0.79
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cn1)[C@H]1CCN(C(=O)N(C)[C@@H]2CCN(C3CCC(C)(C)CC3)C2)C1
InChIKey: MDFWPYZNXYAWAK-RRPNLBNLSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human Melanin-concentrating hormone 1 (MCH1) receptor modified for optimal expression in HEK293 cells
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 585.71, ALogP 6.01, HBA 4, HBD 0, PSA 59.99, QED 0.43
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: MBXBICVKLVYNKD-QUAHOIDUSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 expressed in CHO cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 729.84, ALogP -1.28, HBA 8, HBD 11, PSA 292.03, QED 0.06
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)C[C@@H](N)Cc1ccc(O)cc1
InChIKey: XMPCFRSZTBYZTD-OVOJMXFRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 by displacing [3H]DAMGO in rat brain membranes.
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 624.74, ALogP 2.06, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): C[C@H](Cc1ccccc1)Nc1ncnc2c1nnn2Cc1ccccc1Cl
InChIKey: PIIODZJTBYKNPM-CQSZACIVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Compound was tested for binding affinity at Adenosine A1 receptor in bovine brain cortical membranes using [3H](R)-(-)-N6-(2-phenylisopropyl)adenosine (R-PIA) as radioligand
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 378.87, ALogP 3.97, HBA 6, HBD 1, PSA 68.52, QED 0.55
Compound (SMILES): NCCNC(=O)c1c2c(c3c4c(ncnc14)-c1ccccc1C3=O)N[C@H]1CCCC[C@@H]1N2
InChIKey: CRJPMQKAXFYIBJ-GJZGRUSLSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonistic activity against [125I]-Tyr-ovine CRF binding to Corticotropin releasing factor receptor 1
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 428.5, ALogP 2.68, HBA 7, HBD 4, PSA 122.03, QED 0.4
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NCc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12
InChIKey: UBIPOGNVTBFSGH-VURDCNJBSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 61.8 nM (pChEMBL 7.210000038146973)
Descriptors: MW 500.99, ALogP 4.15, HBA 5, HBD 4, PSA 116.81, QED 0.2
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CSc1nc[nH]n1)c1ccccc1
InChIKey: PQIYRWAQNXZTFQ-PHIIHZIRSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Evaluated for inhibition of cholecystokinin type B receptor by displacing [125I]-Bolton hunter CCK-8 radioligand in the mouse cerebral cortex
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 655.83, ALogP 4.9, HBA 7, HBD 5, PSA 153.89, QED 0.14
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CSc1c[nH]nn1)c1ccccc1
InChIKey: CDBGTLWWKFGIKB-UKWUEPKQSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Evaluated for inhibition of CCK-B receptor by displacing [125I]bolton hunter CCK-8 radioligand in the mouse cerebral cortex
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 655.83, ALogP 4.9, HBA 7, HBD 5, PSA 153.89, QED 0.14
Compound (SMILES): c1ccc(CCSCc2ccc(-c3ccccc3CCc3nnn[nH]3)cc2)cc1
InChIKey: RAOXWVJENLEGBP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity at human Prostanoid EP1 receptor.
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 400.55, ALogP 5.13, HBA 4, HBD 1, PSA 54.46, QED 0.4
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CSc1n[nH]c(=O)[nH]1)c1ccccc1
InChIKey: YVEBPEWSUNJAFH-WOFUMCRMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Evaluated for inhibition of cholecystokinin type B receptor by displacing [125I]-Bolton hunter CCK-8 radioligand in the mouse cerebral cortex
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 671.82, ALogP 4.2, HBA 7, HBD 6, PSA 173.86, QED 0.12
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)Cc1cc(O)no1)c1ccccc1
InChIKey: PKBVDPGCTMEGDI-LCPBDYDYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Evaluated for inhibition of CCK-B receptor by displacing [125I]bolton hunter CCK-8 radioligand in the mouse cerebral cortex
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 639.75, ALogP 4.93, HBA 7, HBD 5, PSA 158.58, QED 0.16
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CCn1nn[nH]c1=S)c1ccccc1
InChIKey: PRUDWFVDSIXFLP-PHIIHZIRSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Evaluated for inhibition of CCK-B receptor by displacing [125I]bolton hunter CCK-8 radioligand in the mouse cerebral cortex
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 670.84, ALogP 4.73, HBA 8, HBD 5, PSA 158.82, QED 0.14
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)C[S+]([O-])c1nc[nH]n1)c1ccccc1
InChIKey: JILKZSTWWVEMSZ-IVAKPISZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Evaluated for inhibition of CCK-B receptor by displacing [125I]bolton hunter CCK-8 radioligand in the mouse cerebral cortex
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 671.82, ALogP 3.92, HBA 7, HBD 5, PSA 176.95, QED 0.14
Compound (SMILES): Nc1nc(NCCc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: DBFQHWKOYLSNEU-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Concentration required for 50% inhibition of [3H]-CHA binding on rat brain adenosine A1 receptor
Measurement: IC50 = 977 nM (pChEMBL 6.010000228881836)
Descriptors: MW 386.41, ALogP -0.33, HBA 10, HBD 5, PSA 151.57, QED 0.38