lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: KEBRFHAVFOSSOX-CDKUOFBKSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Binding affinity against human vasopressin V1b receptor was determined by using plasma membranes from CHO cells stably transfected with VP/OT receptors
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 1040.24
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: KEBRFHAVFOSSOX-WSFLLCRESA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]AVP from vasopressin V2 receptor in rat kidney membranes
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 1040.24
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@H](Cc2cccnc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: KEAHYTRPVNOHKL-ZHFJCBJKSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48974
Assay: Displacement of [3H]AVP from rat vasopressin V1b receptor expressed in At-T20 cells
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 1054.23
Compound (SMILES): NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: ZKYCVZNKBXGNEK-ZTYVOHGWSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Binding affinity against human vasopressin V1b receptor was determined by using plasma membranes from CHO cells stably transfected with VP/OT receptors
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1094.33
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: RJWLIPGRNZUUNS-OAKHNGAUSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48974
Assay: Displacement of [3H]AVP from rat vasopressin V1b receptor expressed in At-T20 cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 1066.32
Compound (SMILES): NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: CADGMGWLZUBCQD-ZTYVOHGWSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48974
Assay: Displacement of [3H]AVP from rat vasopressin V1b receptor expressed in At-T20 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1052.29
Compound (SMILES): NCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: DPVYQFBOSXXNLG-CXWHUAPYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48974
Assay: Displacement of [3H]AVP from rat vasopressin V1b receptor expressed in At-T20 cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1038.26
Compound (SMILES): NC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: XABCPBOFMBSCDK-PEAOEFARSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48974
Assay: Displacement of [3H]AVP from rat vasopressin V1b receptor expressed in At-T20 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 1024.24
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: CYOLRNSRVHAZDY-QJCLFNHPSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48974
Assay: Displacement of [3H]AVP from rat vasopressin V1b receptor expressed in At-T20 cells
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 1054.27
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: QGZMLGLFLYCDQT-PEAOEFARSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48974
Assay: Displacement of [3H]AVP from rat vasopressin V1b receptor expressed in At-T20 cells
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 1026.25
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: FVVIZMMVAAKOOP-QJCLFNHPSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48974
Assay: Displacement of [3H]AVP from rat vasopressin V1b receptor expressed in At-T20 cells
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 1012.23
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: VIYXBPSZIAMFAA-POFDKVPJSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48974
Assay: Displacement of [3H]AVP from rat vasopressin V1b receptor expressed in At-T20 cells
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 998.2, ALogP -2.27, HBA 14, HBD 11, PSA 356.44, QED 0.08
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: ZAOGZAMKKBQERK-NXBWRCJVSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48974
Assay: Displacement of [3H]AVP from rat vasopressin V1b receptor expressed in At-T20 cells
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 984.17, ALogP -2.66, HBA 14, HBD 11, PSA 356.44, QED 0.08
Compound (SMILES): CCOC(=O)N1CCC(NS(=O)(=O)c2ccc(NCc3ccccc3)c3ccccc23)CC1
InChIKey: UMUZDXSYISWZQG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay
Measurement: Ki = 45.6 nM (pChEMBL 7.340000152587891)
Descriptors: MW 467.59, ALogP 4.35, HBA 5, HBD 2, PSA 87.74, QED 0.54
Compound (SMILES): CCOC(=O)N1CCC(NS(=O)(=O)c2ccc(NCCc3ccccc3)c3ccccc23)CC1
InChIKey: OZXMILCMXGZYIW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay
Measurement: Ki = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 481.62, ALogP 4.39, HBA 5, HBD 2, PSA 87.74, QED 0.5
Compound (SMILES): COC(=O)N(NC(=O)c1c(CN2CCN(C(C)C)CC2)c(-c2ccccc2)nc2c(F)cccc12)c1ccccc1
InChIKey: GWKWKOFCTIYRPP-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]neurokinin B from human cloned NK3 receptor expressed in CHO cells
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 555.65, ALogP 5.48, HBA 6, HBD 1, PSA 78.01, QED 0.32
Compound (SMILES): CCOC(=O)N1CCC(NS(=O)(=O)c2ccc(NCCCc3ccccc3)c3ccccc23)CC1
InChIKey: ZVACMLUWMNXCQQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay
Measurement: Ki = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 495.65, ALogP 4.78, HBA 5, HBD 2, PSA 87.74, QED 0.42
Compound (SMILES): CCOC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)N3CCCCC3)c3ccccc23)CC1
InChIKey: PASQPRKTBYZODX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay
Measurement: Ki = 125.6 nM (pChEMBL 6.900000095367432)
Descriptors: MW 488.61, ALogP 3.76, HBA 5, HBD 2, PSA 108.05, QED 0.67
Compound (SMILES): CCOC(=O)N1CCC(NS(=O)(=O)c2ccc(O)c3ccccc23)CC1
InChIKey: OAORSCIBDHUGSH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 378.45, ALogP 2.44, HBA 5, HBD 2, PSA 95.94, QED 0.85
Compound (SMILES): CCCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)c3ccccc23)C1
InChIKey: LSBLBSMFNCZRSR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay
Measurement: Ki = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 479.6, ALogP 4.08, HBA 4, HBD 2, PSA 95.58, QED 0.53
Compound (SMILES): NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: HBVZQPKQFUSYKR-POFDKVPJSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Binding affinity against human vasopressin V1b receptor was determined by using plasma membranes from CHO cells stably transfected with VP/OT receptors
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 1055.25
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: MYTIGVSAVZNLKG-QJCLFNHPSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48974
Assay: Displacement of [3H]AVP from rat vasopressin V1b receptor expressed in At-T20 cells
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 1027.24
Compound (SMILES): NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: NLYHQDXERCUYHP-POFDKVPJSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48974
Assay: Displacement of [3H]AVP from rat vasopressin V1b receptor expressed in At-T20 cells
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 1013.21
Compound (SMILES): NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: NZPQDNABVFGPNI-POFDKVPJSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Binding affinity against human vasopressin V1b receptor was determined by using plasma membranes from CHO cells stably transfected with VP/OT receptors
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 1097.3
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: KYQCNVIVUUQTRA-QJCLFNHPSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48974
Assay: Displacement of [3H]AVP from rat vasopressin V1b receptor expressed in At-T20 cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 1069.28
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: FEMJEHRQGCUGEY-POFDKVPJSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48974
Assay: Displacement of [3H]AVP from rat vasopressin V1b receptor expressed in At-T20 cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 1055.25
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: JTUSVVYBCYZYRH-NXBWRCJVSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48974
Assay: Displacement of [3H]AVP from rat vasopressin V1b receptor expressed in At-T20 cells
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 1041.23
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2Cl)CC1)c1ccc2ccccc2c1
InChIKey: NORQFMPKBRSFFC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO cell membranes
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 421.97, ALogP 4.83, HBA 3, HBD 1, PSA 35.58, QED 0.56
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2Cl)CC1)c1ccc(Cl)cc1
InChIKey: FZQRWGRFKDAQAI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2
Measurement: Ki = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 406.36, ALogP 4.33, HBA 3, HBD 1, PSA 35.58, QED 0.7
Compound (SMILES): CCCC(=O)N1CC(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)c3ccccc23)C1
InChIKey: GTSAXRXSYRUOES-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay
Measurement: Ki = 50.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 465.58, ALogP 3.69, HBA 4, HBD 2, PSA 95.58, QED 0.56
Compound (SMILES): CCCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3)c3ccccc23)CC1
InChIKey: LJGJTODNHSXQOA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against human CCR8 expressed in CHO/Galpha16 cells assessed as inhibition of CCL1-induced increase of intracellular calcium by FLIPR assay
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 479.6, ALogP 4.16, HBA 4, HBD 2, PSA 95.58, QED 0.53
Compound (SMILES): O=C(C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1)NC1CCCc2cc(CN3CCCCC3)ccc21
InChIKey: DDNUEGGLAHLSLQ-MUADHRSZSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonistic activity at human bradykinin B1 receptor expressed in CHO cells assessed as effect on DAK-mediated calcium mobilization
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 581.78, ALogP 6.43, HBA 4, HBD 2, PSA 78.51, QED 0.24
Compound (SMILES): O=C(C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1)NC1CCc2cc(CCN3CCCCC3)ccc2C1
InChIKey: SUQSWWKAHLCGRQ-PWXSHKNQSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonistic activity at human bradykinin B1 receptor expressed in CHO cells assessed as effect on DAK-mediated calcium mobilization
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 595.81, ALogP 5.95, HBA 4, HBD 2, PSA 78.51, QED 0.24
Compound (SMILES): COc1ccc(C(=O)NCCCCN2CCN(c3ccccc3Cl)CC2)cc1OC
InChIKey: WGZMUKVNOBTQJA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2
Measurement: Ki = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 431.96, ALogP 3.69, HBA 5, HBD 1, PSA 54.04, QED 0.61
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2Cl)CC1)c1ccc(-c2ccccc2)cc1
InChIKey: GKYCMCAEMPRKBH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2
Measurement: Ki = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 448.01, ALogP 5.34, HBA 3, HBD 1, PSA 35.58, QED 0.47
Compound (SMILES): CCCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3cccc(C)c3)c3ccccc23)CC1
InChIKey: QSNIDHPXWJGJKF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against human CCR8 expressed in CHO/Galpha16 cells assessed as inhibition of CCL1-induced increase of intracellular calcium by FLIPR assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 493.63, ALogP 4.47, HBA 4, HBD 2, PSA 95.58, QED 0.51
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3)c3ccccc23)cc1
InChIKey: WRPLZERXEQKXIY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay
Measurement: Ki = 42.6 nM (pChEMBL 7.369999885559082)
Descriptors: MW 432.5, ALogP 4.9, HBA 4, HBD 2, PSA 84.5, QED 0.45
Compound (SMILES): CCOC(=O)N1CCC(NS(=O)(=O)c2ccc(N)c3ccccc23)CC1
InChIKey: FQJWVYWTOPOBBF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 377.47, ALogP 2.32, HBA 5, HBD 2, PSA 101.73, QED 0.8
Compound (SMILES): CCCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)cc3)c3ccccc23)CC1
InChIKey: AIXNEOOSDYSRAM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against human CCR8 expressed in CHO/Galpha16 cells assessed as inhibition of CCL1-induced increase of intracellular calcium by FLIPR assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 493.63, ALogP 4.47, HBA 4, HBD 2, PSA 95.58, QED 0.51
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(N3C(=O)c4ccccc4C3=O)c3ccccc23)cc1
InChIKey: CAJQUHISZZKNRC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay
Measurement: Ki > 44000 nM (pChEMBL 4.35699987411499)
Descriptors: MW 458.5, ALogP 4.45, HBA 5, HBD 1, PSA 92.78, QED 0.45
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(N(C)C(=O)c3ccccc3)c3ccccc23)cc1
InChIKey: XKAVKXPPGUXLFR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 446.53, ALogP 4.93, HBA 4, HBD 1, PSA 75.71, QED 0.46
Compound (SMILES): CN(C)C(=N)c1ccc(C(=O)Nc2ccc(Sc3ccc(C(=O)N(C)C)cc3)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: GUDZXWWOCDUMPH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG potassium channel expressed in HEK293 cells
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 601.13, ALogP 5.98, HBA 6, HBD 3, PSA 118.49, QED 0.17
Compound (SMILES): CCOC(=O)C1CCN(C(=N)c2ccc(C(=O)Nc3c(OC)cc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)c(F)c2)CC1
InChIKey: TXCJLTAYFFGNRE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG potassium channel expressed in HEK293 cells
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 616.48, ALogP 5.64, HBA 7, HBD 3, PSA 133.71, QED 0.17
Compound (SMILES): CCOC(=O)C1CCN(c2cc(C(=N)N(C)C)ccc2C(=O)Nc2ccc(OC)cc2C(=O)Nc2ccc(Cl)cn2)CC1
InChIKey: NYXNMQNZQCOTLY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG potassium channel expressed in HEK293 cells
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 607.11, ALogP 4.91, HBA 8, HBD 3, PSA 136.95, QED 0.18
Compound (SMILES): CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2CC(=O)N2CCCC(C(=O)O)C2)cc1
InChIKey: QXYJOWRQJACGAJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG potassium channel expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 672.23, ALogP 3.48, HBA 8, HBD 1, PSA 130.9, QED 0.41
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3CN3CCC(C(=O)O)CC3)cc2F)n(-c2cc3ccccc3cc2F)n1
InChIKey: SRWZVQFYHLGQAA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG potassium channel expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 580.64, ALogP 6.83, HBA 5, HBD 2, PSA 87.46, QED 0.22
Compound (SMILES): C#Cc1ccc2sc(C(=O)NCCCCN3CCN(c4ccccc4OC)CC3)cc2c1
InChIKey: RFLFOJAXSFSCDA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2
Measurement: Ki = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 447.6, ALogP 4.22, HBA 5, HBD 1, PSA 44.81, QED 0.41
Compound (SMILES): Clc1ccc(N2CCN(Cc3cnn4c(I)cccc34)CC2)cc1
InChIKey: DQWYVTVADJXAAR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 expressed in CHO cell membrane
Measurement: Ki = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 452.73, ALogP 3.91, HBA 4, HBD 0, PSA 23.78, QED 0.44
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccccc2)c2ccccc12
InChIKey: CVBPCHAWPDLWBY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay
Measurement: Ki > 44000 nM (pChEMBL 4.35699987411499)
Descriptors: MW 416.5, ALogP 4.92, HBA 3, HBD 1, PSA 66.48, QED 0.5
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccccc2)c2ccccc12
InChIKey: HOPPMXHUKFSUEE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.49, ALogP 4.12, HBA 3, HBD 1, PSA 66.48, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3cc(C#N)ccc3s2)CC1
InChIKey: PFYOIMYEJHJBDU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2
Measurement: Ki = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 448.59, ALogP 4.11, HBA 6, HBD 1, PSA 68.6, QED 0.53
Compound (SMILES): C#Cc1ccc2cc(C(=O)NCCCCN3CCN(c4ccccc4OC)CC3)sc2c1
InChIKey: DTLXZNWCYSVXJZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 447.6, ALogP 4.22, HBA 5, HBD 1, PSA 44.81, QED 0.41
Compound (SMILES): CCCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3F)c3ccccc23)CC1
InChIKey: OFYIKZOBJLDBHO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against human CCR8 expressed in CHO/Galpha16 cells assessed as inhibition of CCL1-induced increase of intracellular calcium by FLIPR assay
Measurement: IC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 497.59, ALogP 4.3, HBA 4, HBD 2, PSA 95.58, QED 0.51
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)c2ccccc12)c1ccccc1
InChIKey: NUDZBBIFFZEAEK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 394.5, ALogP 4.27, HBA 3, HBD 1, PSA 66.48, QED 0.72
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)c2ccccc12)c1ccccc1
InChIKey: NBPMEEITQYFENA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay
Measurement: Ki = 7745 nM (pChEMBL 5.110000133514404)
Descriptors: MW 396.47, ALogP 3.11, HBA 4, HBD 1, PSA 75.71, QED 0.74
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccccc3)c3ccccc23)CC1
InChIKey: CJEPAZIABMNFAY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.51, ALogP 3.03, HBA 4, HBD 1, PSA 69.72, QED 0.72
Compound (SMILES): CCCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)c3ccccc23)CC1
InChIKey: LOBUISIPHBRTPI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 493.63, ALogP 4.47, HBA 4, HBD 2, PSA 95.58, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3cc(Br)ccc3o2)CC1
InChIKey: ABNWTYHEAATIEC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2
Measurement: Ki = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 486.41, ALogP 4.54, HBA 5, HBD 1, PSA 57.95, QED 0.47
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2cc(Br)ccc2o1
InChIKey: FNCWUZADAIADLQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 525.27, ALogP 5.83, HBA 4, HBD 1, PSA 48.72, QED 0.39
Compound (SMILES): COC(=O)N(NC(=O)c1c(CN2CCCCC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: AHIYAFPZNJJMMS-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]neurokinin B from human cloned NK3 receptor expressed in CHO cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 494.6, ALogP 5.81, HBA 5, HBD 1, PSA 74.77, QED 0.35
Compound (SMILES): CCCC(=O)N1CCC(NC(=O)c2ccc(NC(=O)c3ccccc3C)c3ccccc23)CC1
InChIKey: UELPQLUPMUEUAK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against human CCR8 expressed in CHO/Galpha16 cells assessed as inhibition of CCL1-induced increase of intracellular calcium by FLIPR assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 457.57, ALogP 4.92, HBA 3, HBD 2, PSA 78.51, QED 0.55
Compound (SMILES): CCCC(=O)N1CCC(NCc2ccc(NC(=O)c3ccccc3C)c3ccccc23)CC1
InChIKey: ICGHIKITHSJYDX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against human CCR8 expressed in CHO/Galpha16 cells assessed as inhibition of CCL1-induced increase of intracellular calcium by FLIPR assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 443.59, ALogP 5.28, HBA 3, HBD 2, PSA 61.44, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3cc(C#N)ccc3o2)CC1
InChIKey: ZPMKYPOYZYLBSN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2
Measurement: Ki = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 432.52, ALogP 3.65, HBA 6, HBD 1, PSA 81.74, QED 0.55
Compound (SMILES): COC(=O)N(NC(=O)c1c(CN2CCNCC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: LXVHCKLEUVVBBN-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]neurokinin B from human cloned NK3 receptor expressed in CHO cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 495.58, ALogP 4.22, HBA 6, HBD 2, PSA 86.8, QED 0.4
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)c2ccccc12)c1ccccc1
InChIKey: WLKYPFNFQJMVGH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay
Measurement: Ki = 1760 nM (pChEMBL 5.75)
Descriptors: MW 402.48, ALogP 4.89, HBA 3, HBD 2, PSA 75.27, QED 0.5
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NCc2ccccc2)c2ccccc12)c1ccccc1
InChIKey: QPJKMKVTEJYYGG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay
Measurement: Ki = 233.1 nM (pChEMBL 6.630000114440918)
Descriptors: MW 416.5, ALogP 4.57, HBA 3, HBD 2, PSA 75.27, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3cc(C#N)ccc3[nH]2)CC1
InChIKey: ZDQIWLYZMZKCKZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 431.54, ALogP 3.38, HBA 5, HBD 2, PSA 84.39, QED 0.53
Compound (SMILES): CCNC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)c3ccccc23)CC1
InChIKey: RXVHXNRLCGBOHY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 494.62, ALogP 3.87, HBA 4, HBD 3, PSA 107.61, QED 0.48
Compound (SMILES): COC(=O)N(NC(=O)c1c(CN2CCN(C)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: YSDZQWRVRDWYHN-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]neurokinin B from human cloned NK3 receptor expressed in CHO cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 509.61, ALogP 4.57, HBA 6, HBD 1, PSA 78.01, QED 0.4
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NCc2ccncc2)c2ccccc12)c1ccccc1
InChIKey: IEOQBNYYSAIFCL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay
Measurement: Ki = 3277 nM (pChEMBL 5.489999771118164)
Descriptors: MW 417.49, ALogP 3.97, HBA 4, HBD 2, PSA 88.16, QED 0.5
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NC2CCCCC2)c2ccccc12)c1ccccc1
InChIKey: KLDPHAYIIULOBY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 408.52, ALogP 4.7, HBA 3, HBD 2, PSA 75.27, QED 0.64
Compound (SMILES): CCCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)C3CCC3)c3ccccc23)CC1
InChIKey: LJMULFZNNMBUQL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against human CCR8 expressed in CHO/Galpha16 cells assessed as inhibition of CCL1-induced increase of intracellular calcium by FLIPR assay
Measurement: IC50 = 57.9 nM (pChEMBL 7.239999771118164)
Descriptors: MW 457.6, ALogP 3.65, HBA 4, HBD 2, PSA 95.58, QED 0.66
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2CCN(C(=O)[C@@H]3CCCN3)CC2)c2ccccc12
InChIKey: GKEJTJFRAKDFAV-VWLOTQADSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 520.66, ALogP 3.42, HBA 5, HBD 3, PSA 107.61, QED 0.46
Compound (SMILES): CCCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CC)cc3)c3ccccc23)CC1
InChIKey: CWZVZOMPFAPIDY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against human CCR8 expressed in CHO/Galpha16 cells assessed as inhibition of CCL1-induced increase of intracellular calcium by FLIPR assay
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 507.66, ALogP 4.72, HBA 4, HBD 2, PSA 95.58, QED 0.46
Compound (SMILES): CCCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3cc(C)oc3C(F)(F)F)c3ccccc23)CC1
InChIKey: OTFMNYKFCVGZCQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against human CCR8 expressed in CHO/Galpha16 cells assessed as inhibition of CCL1-induced increase of intracellular calcium by FLIPR assay
Measurement: IC50 = 46.9 nM (pChEMBL 7.329999923706055)
Descriptors: MW 551.59, ALogP 5.08, HBA 5, HBD 2, PSA 108.72, QED 0.43
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2CCN(C(=O)c3ccccc3)CC2)c2ccccc12
InChIKey: BGAJBPXTYAWRIL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay
Measurement: Ki = 81.1 nM (pChEMBL 7.090000152587891)
Descriptors: MW 527.65, ALogP 4.98, HBA 4, HBD 2, PSA 95.58, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CCCCCNC(=O)c2nnn(Cc3ccccc3Br)c2C)CC1
InChIKey: GTVPXEVAFBWKHY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cell membranes by radioligand competition binding assay
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 555.52, ALogP 4.13, HBA 7, HBD 1, PSA 75.52, QED 0.36
Compound (SMILES): CCCc1c(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)nnn1Cc1ccccc1Br
InChIKey: OCLIVVKGXAOVNC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cell membranes by radioligand competition binding assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 569.55, ALogP 4.38, HBA 7, HBD 1, PSA 75.52, QED 0.33
Compound (SMILES): CCCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)C3CCCC3)c3ccccc23)CC1
InChIKey: UEPSIVUUIZKFBU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against human CCR8 expressed in CHO/Galpha16 cells assessed as inhibition of CCL1-induced increase of intracellular calcium by FLIPR assay
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 471.62, ALogP 4.04, HBA 4, HBD 2, PSA 95.58, QED 0.64
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2CCN(C(=O)c3ccc(N(C)C)cc3)CC2)c2ccccc12
InChIKey: BHZXLKKDUQLDFB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 570.72, ALogP 5.05, HBA 5, HBD 2, PSA 98.82, QED 0.32
Compound (SMILES): CCCCc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC3CCN(C(=O)CCC)CC3)c3ccccc23)cc1
InChIKey: NVAASLCBIDYYCA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against human CCR8 expressed in CHO/Galpha16 cells assessed as inhibition of CCL1-induced increase of intracellular calcium by FLIPR assay
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 535.71, ALogP 5.5, HBA 4, HBD 2, PSA 95.58, QED 0.36
Compound (SMILES): c1ccc(C2CCN(Cc3cnn(-c4ccccc4)c3)CC2)cc1
InChIKey: SSEVMIWXQHHFRF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 expressed in CHO cell membrane
Measurement: Ki = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 317.44, ALogP 4.25, HBA 3, HBD 0, PSA 21.06, QED 0.72
Compound (SMILES): CCCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3nccn3C)c3ccccc23)CC1
InChIKey: LMPSLVRKFHZXLL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against human CCR8 expressed in CHO/Galpha16 cells assessed as inhibition of CCL1-induced increase of intracellular calcium by FLIPR assay
Measurement: IC50 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 483.59, ALogP 2.9, HBA 6, HBD 2, PSA 113.4, QED 0.54
Compound (SMILES): CCCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3cc(C)nc(Cl)c3)c3ccccc23)CC1
InChIKey: RWDVQSILOAYKQI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against human CCR8 expressed in CHO/Galpha16 cells assessed as inhibition of CCL1-induced increase of intracellular calcium by FLIPR assay
Measurement: IC50 = 43.9 nM (pChEMBL 7.360000133514404)
Descriptors: MW 529.06, ALogP 4.52, HBA 5, HBD 2, PSA 108.47, QED 0.44
Compound (SMILES): CCCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)CC3CCCC3)c3ccccc23)CC1
InChIKey: LMALLKDAYQZLAW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against human CCR8 expressed in CHO/Galpha16 cells assessed as inhibition of CCL1-induced increase of intracellular calcium by FLIPR assay
Measurement: IC50 = 144.5 nM (pChEMBL 6.840000152587891)
Descriptors: MW 485.65, ALogP 4.43, HBA 4, HBD 2, PSA 95.58, QED 0.58
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2CCN(C(=O)N3CCCCC3)CC2)c2ccccc12
InChIKey: XBNXUTMILCXSPR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 534.68, ALogP 4.75, HBA 4, HBD 2, PSA 98.82, QED 0.49
Compound (SMILES): c1ccc(C2CCN(Cc3cn(-c4ccccc4)nn3)CC2)cc1
InChIKey: UYOTUCPKIKVHNI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 expressed in CHO cell membrane
Measurement: Ki = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 318.42, ALogP 3.65, HBA 4, HBD 0, PSA 33.95, QED 0.74
Compound (SMILES): CCCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3cccnc3C)c3ccccc23)CC1
InChIKey: WXEBVBGVMONLKG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against human CCR8 expressed in CHO/Galpha16 cells assessed as inhibition of CCL1-induced increase of intracellular calcium by FLIPR assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 494.62, ALogP 3.86, HBA 5, HBD 2, PSA 108.47, QED 0.52
Compound (SMILES): CCCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3cnccn3)c3ccccc23)CC1
InChIKey: KDESTDXLUHNRIR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against human CCR8 expressed in CHO/Galpha16 cells assessed as inhibition of CCL1-induced increase of intracellular calcium by FLIPR assay
Measurement: IC50 = 1004 nM (pChEMBL 6)
Descriptors: MW 481.58, ALogP 2.95, HBA 6, HBD 2, PSA 121.36, QED 0.54
Compound (SMILES): CCCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)C3CCCCC3)c3ccccc23)CC1
InChIKey: NIAGNOINZWTBJX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against human CCR8 expressed in CHO/Galpha16 cells assessed as inhibition of CCL1-induced increase of intracellular calcium by FLIPR assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 485.65, ALogP 4.43, HBA 4, HBD 2, PSA 95.58, QED 0.61
Compound (SMILES): CCCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)C3CCN(C)CC3)c3ccccc23)CC1
InChIKey: PDIBBCTZVFJGTC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against human CCR8 expressed in CHO/Galpha16 cells assessed as inhibition of CCL1-induced increase of intracellular calcium by FLIPR assay
Measurement: IC50 > 1900 nM (pChEMBL 5.7210001945495605)
Descriptors: MW 500.67, ALogP 3.19, HBA 5, HBD 2, PSA 98.82, QED 0.61
Compound (SMILES): C[C@@H](NC(=O)C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1)c1ccc(CN2CCCCC2)cc1
InChIKey: OBFHETLUNIYJRF-NLGDKJDOSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHO-D cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 555.74, ALogP 6.11, HBA 4, HBD 2, PSA 78.51, QED 0.25
Compound (SMILES): CCCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)c3ccccc23)CC1
InChIKey: NFULGCSRYNEYAI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against human CCR8 expressed in CHO/Galpha16 cells assessed as inhibition of CCL1-induced increase of intracellular calcium by FLIPR assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 535.71, ALogP 5.46, HBA 4, HBD 2, PSA 95.58, QED 0.42
Compound (SMILES): CCCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3ccccn3)c3ccccc23)CC1
InChIKey: QRBRZQLDYOKWNP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against human CCR8 expressed in CHO/Galpha16 cells assessed as inhibition of CCL1-induced increase of intracellular calcium by FLIPR assay
Measurement: IC50 = 41.7 nM (pChEMBL 7.380000114440918)
Descriptors: MW 480.59, ALogP 3.56, HBA 5, HBD 2, PSA 108.47, QED 0.54
Compound (SMILES): CCCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3cccnc3)c3ccccc23)CC1
InChIKey: GZQRNMNMUFHNJZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against human CCR8 expressed in CHO/Galpha16 cells assessed as inhibition of CCL1-induced increase of intracellular calcium by FLIPR assay
Measurement: IC50 = 885.1 nM (pChEMBL 6.050000190734863)
Descriptors: MW 480.59, ALogP 3.56, HBA 5, HBD 2, PSA 108.47, QED 0.54
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2CCN(C(=O)OCCCN(C)C)CC2)c2ccccc12
InChIKey: NNTFZCYXELBMNG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against human CCR8 expressed in CHO/Galpha16 cells assessed as inhibition of CCL1-induced increase of intracellular calcium by FLIPR assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 552.7, ALogP 4.23, HBA 6, HBD 2, PSA 108.05, QED 0.38
Compound (SMILES): CCCCCc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC3CCN(C(=O)CCC)CC3)c3ccccc23)cc1
InChIKey: ZGKUKXPHLCLKQW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against human CCR8 expressed in CHO/Galpha16 cells assessed as inhibition of CCL1-induced increase of intracellular calcium by FLIPR assay
Measurement: IC50 = 36.1 nM (pChEMBL 7.440000057220459)
Descriptors: MW 549.74, ALogP 5.89, HBA 4, HBD 2, PSA 95.58, QED 0.29
Compound (SMILES): CCCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3ccoc3)c3ccccc23)CC1
InChIKey: KQHCOEKQMDCNLY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against human CCR8 expressed in CHO/Galpha16 cells assessed as inhibition of CCL1-induced increase of intracellular calcium by FLIPR assay
Measurement: IC50 = 1519 nM (pChEMBL 5.820000171661377)
Descriptors: MW 469.56, ALogP 3.75, HBA 5, HBD 2, PSA 108.72, QED 0.55
Compound (SMILES): CCOC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3ccncc3)c3ccccc23)CC1
InChIKey: ZPGHKHDPDWADMY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against human CCR8 expressed in CHO/Galpha16 cells assessed as inhibition of CCL1-induced increase of intracellular calcium by FLIPR assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 482.56, ALogP 3.39, HBA 6, HBD 2, PSA 117.7, QED 0.56
Compound (SMILES): CCCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)C3CCOCC3)c3ccccc23)CC1
InChIKey: UOMKWROAWZKZLC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against human CCR8 expressed in CHO/Galpha16 cells assessed as inhibition of CCL1-induced increase of intracellular calcium by FLIPR assay
Measurement: IC50 = 205.9 nM (pChEMBL 6.690000057220459)
Descriptors: MW 487.62, ALogP 3.27, HBA 5, HBD 2, PSA 104.81, QED 0.62
Compound (SMILES): CCCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)C(CC)CC)c3ccccc23)CC1
InChIKey: FQDIUMUUJRYNSD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against human CCR8 expressed in CHO/Galpha16 cells assessed as inhibition of CCL1-induced increase of intracellular calcium by FLIPR assay
Measurement: IC50 = 638.5 nM (pChEMBL 6.199999809265137)
Descriptors: MW 473.64, ALogP 4.28, HBA 4, HBD 2, PSA 95.58, QED 0.57
Compound (SMILES): O=C(C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1)N[C@@H]1CCc2cc(CN3CCCCC3)ccc21
InChIKey: KWUDOKOIFMMBSB-CZNDPXEESA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHO-D cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 567.76, ALogP 6.04, HBA 4, HBD 2, PSA 78.51, QED 0.26
Compound (SMILES): O=C(C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1)N[C@H]1CCc2cc(CN3CCCCC3)ccc21
InChIKey: KWUDOKOIFMMBSB-JHOUSYSJSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]bradykinin from human bradykinin B2 receptor expressed in CHO-K1 cells
Measurement: Ki = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 567.76, ALogP 6.04, HBA 4, HBD 2, PSA 78.51, QED 0.26
Compound (SMILES): O=C(C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21
InChIKey: DDNUEGGLAHLSLQ-KKLWWLSJSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHO-D cells
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 581.78, ALogP 6.43, HBA 4, HBD 2, PSA 78.51, QED 0.24
Compound (SMILES): O=C(C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1)N[C@H]1CCCc2cc(CN3CCCCC3)ccc21
InChIKey: DDNUEGGLAHLSLQ-SZAHLOSFSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHO-D cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 581.78, ALogP 6.43, HBA 4, HBD 2, PSA 78.51, QED 0.24
Compound (SMILES): O=C(C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1)N[C@@H]1CCOc2cc(CN3CCCCC3)ccc21
InChIKey: IQPWKAIEQBOLPJ-ROJLCIKYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHOD cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 583.75, ALogP 5.88, HBA 5, HBD 2, PSA 87.74, QED 0.26
Compound (SMILES): O=C(C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1)N[C@H]1CCOc2cc(CN3CCCCC3)ccc21
InChIKey: IQPWKAIEQBOLPJ-AJQTZOPKSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHO-D cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 583.75, ALogP 5.88, HBA 5, HBD 2, PSA 87.74, QED 0.26
Compound (SMILES): O=C(C[C@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1)N[C@@H]1CCOc2cc(CN3CCCCC3)ccc21
InChIKey: IQPWKAIEQBOLPJ-ZWXJPIIXSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHO-D cells
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 583.75, ALogP 5.88, HBA 5, HBD 2, PSA 87.74, QED 0.26
Compound (SMILES): O=C(C[C@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1)N[C@H]1CCOc2cc(CN3CCCCC3)ccc21
InChIKey: IQPWKAIEQBOLPJ-ACHIHNKUSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHO-D cells
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 583.75, ALogP 5.88, HBA 5, HBD 2, PSA 87.74, QED 0.26
Compound (SMILES): CN1c2cc(CN3CCCCC3)ccc2[C@H](NC(=O)C[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)c2ccccc2)CS1(=O)=O
InChIKey: QYMPXSTWRPJPKL-ROJLCIKYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHO-D cells
Measurement: Ki = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 646.84, ALogP 4.87, HBA 6, HBD 2, PSA 115.89, QED 0.27
Compound (SMILES): CCN(CC)CCCOC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)c3ccccc23)CC1
InChIKey: OUUXOBPMSJBDDF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against human CCR8 expressed in CHO/Galpha16 cells assessed as inhibition of CCL1-induced increase of intracellular calcium by FLIPR assay
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 580.75, ALogP 5.01, HBA 6, HBD 2, PSA 108.05, QED 0.31