lovingscience/chembl-v37-raw-activities huggingface dataset:
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 V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity against human vasopressin V1a receptor was determined by using plasma membranes from CHO cells stably transfected with VP/OT receptors
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
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 V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]AVP from vasopressin V2 receptor in rat kidney membranes
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
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 V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]AVP from vasopressin V2 receptor in rat kidney membranes
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
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 V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]AVP from vasopressin V2 receptor in rat kidney membranes
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
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 V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]AVP from vasopressin V2 receptor in rat kidney membranes
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
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 V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]AVP from vasopressin V2 receptor in rat kidney membranes
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
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 V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]AVP from vasopressin V2 receptor in rat kidney membranes
Measurement: Ki = 100 nM (pChEMBL 7)
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 V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]AVP from vasopressin V2 receptor in rat kidney membranes
Measurement: Ki = 425 nM (pChEMBL 6.369999885559082)
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 V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]AVP from vasopressin V2 receptor in rat kidney membranes
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
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 V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]AVP from vasopressin V2 receptor in rat kidney membranes
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 984.17, ALogP -2.66, HBA 14, HBD 11, PSA 356.44, QED 0.08
Compound (SMILES): COC(=O)N(NC(=O)c1c(CN2CCN(C(C)C)CC2)c(-c2ccccc2)nc2c(F)cccc12)c1ccccc1
InChIKey: GWKWKOFCTIYRPP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled MK499 from cloned hERG potassium channel expressed in HEK cells
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 555.65, ALogP 5.48, HBA 6, HBD 1, PSA 78.01, QED 0.32
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 V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity against human vasopressin V1a receptor was determined by using plasma membranes from CHO cells stably transfected with VP/OT receptors
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
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 V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]AVP from vasopressin V2 receptor in rat kidney membranes
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
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 V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]AVP from vasopressin V2 receptor in rat kidney membranes
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
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 V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity against human vasopressin V1a receptor was determined by using plasma membranes from CHO cells stably transfected with VP/OT receptors
Measurement: Ki = 54.2 nM (pChEMBL 7.269999980926514)
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 V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]AVP from vasopressin V2 receptor in rat kidney membranes
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
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 V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]AVP from vasopressin V2 receptor in rat kidney membranes
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
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 V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]AVP from vasopressin V2 receptor in rat kidney membranes
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1041.23
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2Cl)CC1)c1ccc2ccccc2c1
InChIKey: NORQFMPKBRSFFC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2S receptor expressed in HEK293 cell membranes
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
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(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 = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 406.36, ALogP 4.33, HBA 3, HBD 1, PSA 35.58, QED 0.7
Compound (SMILES): COc1ccc(C(=O)NCCCCN2CCN(c3ccccc3Cl)CC2)cc1OC
InChIKey: WGZMUKVNOBTQJA-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 = 3.09 nM (pChEMBL 8.510000228881836)
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(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 = 0.2818 nM (pChEMBL 9.550000190734863)
Descriptors: MW 448.01, ALogP 5.34, HBA 3, HBD 1, PSA 35.58, QED 0.47
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: 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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 432.5, ALogP 4.9, HBA 4, HBD 2, PSA 84.5, QED 0.45
Compound (SMILES): C#Cc1ccc2sc(C(=O)NCCCCN3CCN(c4ccccc4OC)CC3)cc2c1
InChIKey: RFLFOJAXSFSCDA-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 = 0.389 nM (pChEMBL 9.40999984741211)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 expressed in CHO cell membrane
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 452.73, ALogP 3.91, HBA 4, HBD 0, PSA 23.78, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3cc(C#N)ccc3s2)CC1
InChIKey: PFYOIMYEJHJBDU-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 = 0.4571 nM (pChEMBL 9.34000015258789)
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(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 = 0.3802 nM (pChEMBL 9.420000076293945)
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)c3ccccc3C)c3ccccc23)CC1
InChIKey: LOBUISIPHBRTPI-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 = 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(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 = 0.6918 nM (pChEMBL 9.15999984741211)
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(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 = 3.467 nM (pChEMBL 8.460000038146973)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled MK499 from cloned hERG potassium channel expressed in HEK cells
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 494.6, ALogP 5.81, HBA 5, HBD 1, PSA 74.77, QED 0.35
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3cc(C#N)ccc3o2)CC1
InChIKey: ZPMKYPOYZYLBSN-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 = 4.266 nM (pChEMBL 8.369999885559082)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled MK499 from cloned hERG potassium channel expressed in HEK cells
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 495.58, ALogP 4.22, HBA 6, HBD 2, PSA 86.8, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3cc(C#N)ccc3[nH]2)CC1
InChIKey: ZDQIWLYZMZKCKZ-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 = 0.5754 nM (pChEMBL 9.239999771118164)
Descriptors: MW 431.54, ALogP 3.38, HBA 5, HBD 2, PSA 84.39, QED 0.53
Compound (SMILES): COC(=O)N(NC(=O)c1c(CN2CCN(C)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: YSDZQWRVRDWYHN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled MK499 from cloned hERG potassium channel expressed in HEK cells
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 509.61, ALogP 4.57, HBA 6, HBD 1, PSA 78.01, QED 0.4
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 = 1 nM (pChEMBL 9)
Descriptors: MW 520.66, ALogP 3.42, HBA 5, HBD 3, PSA 107.61, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(CCCCCNC(=O)c2nnn(Cc3ccccc3Br)c2C)CC1
InChIKey: GTVPXEVAFBWKHY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293 cell membranes by radioligand competition binding assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293 cell membranes by radioligand competition binding assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 569.55, ALogP 4.38, HBA 7, HBD 1, PSA 75.52, QED 0.33
Compound (SMILES): c1ccc(C2CCN(Cc3cnn(-c4ccccc4)c3)CC2)cc1
InChIKey: SSEVMIWXQHHFRF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 expressed in CHO cell membrane
Measurement: Ki = 0.5888 nM (pChEMBL 9.229999542236328)
Descriptors: MW 317.44, ALogP 4.25, HBA 3, HBD 0, PSA 21.06, QED 0.72
Compound (SMILES): c1ccc(C2CCN(Cc3cn(-c4ccccc4)nn3)CC2)cc1
InChIKey: UYOTUCPKIKVHNI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 expressed in CHO cell membrane
Measurement: Ki = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 318.42, ALogP 3.65, HBA 4, HBD 0, PSA 33.95, QED 0.74
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: Antagonistic activity at human bradykinin B1 receptor expressed in CHO cells assessed as effect on DAK-mediated calcium mobilization
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 555.74, ALogP 6.11, HBA 4, HBD 2, PSA 78.51, QED 0.25
Compound (SMILES): O=C(C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1)N[C@@H]1CCc2cc(CN3CCCCC3)ccc21
InChIKey: KWUDOKOIFMMBSB-CZNDPXEESA-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 = 49200 nM (pChEMBL 4.309999942779541)
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: 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 = 183 nM (pChEMBL 6.739999771118164)
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: 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 = 57000 nM (pChEMBL 4.239999771118164)
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: 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 = 15000 nM (pChEMBL 4.820000171661377)
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 CHO-D cells
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
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: 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 > 20000 nM (pChEMBL 4.698999881744385)
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: Antagonistic activity at human bradykinin B1 receptor expressed in CHO cells assessed as effect on DAK-mediated calcium mobilization
Measurement: IC50 = 519 nM (pChEMBL 6.289999961853027)
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: Antagonistic activity at human bradykinin B1 receptor expressed in CHO cells assessed as effect on DAK-mediated calcium mobilization
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
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: 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 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 646.84, ALogP 4.87, HBA 6, HBD 2, PSA 115.89, QED 0.27
Compound (SMILES): Cc1c(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)nnn1Cc1ccccc1
InChIKey: AARWRAFDYZSYPD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 expressed in CHO cell membrane
Measurement: Ki = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 501.46, ALogP 4.27, HBA 6, HBD 1, PSA 66.29, QED 0.44
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1OC/C=C(\C)CCC=C(C)C
InChIKey: WAHYZVVZFNUXSC-TWGDSDBMSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cell lysates after 1 hr by gamma counting analysis
Measurement: Ki = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 330.42, ALogP 4.86, HBA 3, HBD 1, PSA 55.76, QED 0.52
Compound (SMILES): CCCc1c(C(=O)NCCCCCN2CCN(c3ccccc3OC)CC2)nnn1Cc1ccccc1Br
InChIKey: FLQHAMHLQRATPW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 expressed in CHO cell membrane
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 583.58, ALogP 4.77, HBA 7, HBD 1, PSA 75.52, QED 0.29
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2nnn(Cc3ccccc3)c2C)CC1
InChIKey: IITURQZUYHBHDS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 expressed in CHO cell membrane
Measurement: Ki = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 462.6, ALogP 2.98, HBA 7, HBD 1, PSA 75.52, QED 0.47
Compound (SMILES): Cc1c(C(=O)NCCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)nnn1Cc1ccccc1
InChIKey: FYHDUYJHKIWKCX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 expressed in CHO cell membrane
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 515.49, ALogP 4.66, HBA 6, HBD 1, PSA 66.29, QED 0.4
Compound (SMILES): CN1c2cc(CN3CCCCC3)ccc2[C@@H](NC(=O)C[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)c2ccccc2)CS1(=O)=O
InChIKey: QYMPXSTWRPJPKL-ZWXJPIIXSA-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 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 646.84, ALogP 4.87, HBA 6, HBD 2, PSA 115.89, QED 0.27
Compound (SMILES): COc1ccccc1N1CCN(CCCCCNC(=O)c2nnn(Cc3ccccc3)c2C)CC1
InChIKey: CYIRPXRIGGCJMZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 expressed in CHO cell membrane
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 476.63, ALogP 3.37, HBA 7, HBD 1, PSA 75.52, QED 0.43
Compound (SMILES): CCCc1c(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)nnn1Cc1ccccc1
InChIKey: HEKOGNYDDZRAAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293 cell membranes by radioligand competition binding assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 529.52, ALogP 4.92, HBA 6, HBD 1, PSA 66.29, QED 0.36
Compound (SMILES): CCCc1c(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)nnn1Cc1ccccc1
InChIKey: UTJCXDMLSWYEJA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 expressed in CHO cell membrane
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 490.65, ALogP 3.62, HBA 7, HBD 1, PSA 75.52, QED 0.39
Compound (SMILES): COc1ccc(Cn2nnc(C(=O)NCCCCN3CCN(c4ccccc4OC)CC3)c2C)cc1
InChIKey: FYWWZJPZGSOQHH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 expressed in CHO cell membrane
Measurement: Ki = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 492.62, ALogP 2.98, HBA 8, HBD 1, PSA 84.75, QED 0.41
Compound (SMILES): COc1ccc(Cn2nnc(C(=O)NCCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)c2C)cc1
InChIKey: MWLMSEXRHBMQDW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 expressed in CHO cell membrane
Measurement: Ki = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 545.52, ALogP 4.67, HBA 7, HBD 1, PSA 75.52, QED 0.35
Compound (SMILES): COc1ccc(Cn2nnc(C(=O)NCCCCCN3CCN(c4ccccc4OC)CC3)c2C)cc1
InChIKey: NLDBOKLMUAUKIM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 expressed in CHO cell membrane
Measurement: Ki = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 506.65, ALogP 3.37, HBA 8, HBD 1, PSA 84.75, QED 0.38
Compound (SMILES): CCCc1c(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)nnn1Cc1ccc(OC)cc1
InChIKey: VNQMWRQYPRIJGM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293 cell membranes by radioligand competition binding assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 520.68, ALogP 3.63, HBA 8, HBD 1, PSA 84.75, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2nnn(Cc3ccccc3Br)c2C)CC1
InChIKey: YFSQZKVPESKTJY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293 cell membranes by radioligand competition binding assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 541.49, ALogP 3.74, HBA 7, HBD 1, PSA 75.52, QED 0.39
Compound (SMILES): C1=C(c2cccc(CNCCOc3cccc4c3OCO4)c2)CCC1
InChIKey: SHOKZDRFBVVMHZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]YM-09151-2 from rat striatum D2 receptor
Measurement: Ki = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 337.42, ALogP 4.15, HBA 4, HBD 1, PSA 39.72, QED 0.77
Compound (SMILES): CC1(C)Oc2cccc(OCCNCc3cccc(C4=CCCC4)c3)c2O1
InChIKey: AYCDTYHHWKFGCP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]YM-09151-2 from rat striatum D2 receptor
Measurement: Ki = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 365.47, ALogP 4.93, HBA 4, HBD 1, PSA 39.72, QED 0.71
Compound (SMILES): CC1(C)Cc2cccc(OCCNCc3cccc(C4=CCCC4)c3)c2O1
InChIKey: RAIDOKRWKAIHOH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]YM-09151-2 from rat striatum D2 receptor
Measurement: Ki = 0.4169 nM (pChEMBL 9.380000114440918)
Descriptors: MW 363.5, ALogP 5.14, HBA 3, HBD 1, PSA 30.49, QED 0.69
Compound (SMILES): C1=C(c2cccc(CNCCOc3cccc4c3OC3(CC3)C4)c2)CCC1
InChIKey: VTZTXBSFXXIRQU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]YM-09151-2 from rat striatum D2 receptor
Measurement: Ki = 1.122 nM (pChEMBL 8.949999809265137)
Descriptors: MW 361.49, ALogP 4.89, HBA 3, HBD 1, PSA 30.49, QED 0.71
Compound (SMILES): N=C(c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCC(C(=O)O)CC1
InChIKey: XVKPNRRLYPSIOE-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 540.41, ALogP 5.01, HBA 5, HBD 4, PSA 135.48, QED 0.26
Compound (SMILES): CCC1(C)Cc2cccc(OCCNCc3cccc(C4=CCCC4)c3)c2O1
InChIKey: VBGGWGMORHRQSH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]YM-09151-2 from rat striatum D2 receptor
Measurement: Ki = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 377.53, ALogP 5.53, HBA 3, HBD 1, PSA 30.49, QED 0.61
Compound (SMILES): CC1(C)COc2c(OCCNCc3cccc(C4=CCCC4)c3)cccc21
InChIKey: MXPWGHGCCKQDEC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]YM-09151-2 from rat striatum D2 receptor
Measurement: Ki = 0.8128 nM (pChEMBL 9.09000015258789)
Descriptors: MW 363.5, ALogP 5.09, HBA 3, HBD 1, PSA 30.49, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3cccc([18F])n3)cc2)CC1
InChIKey: VUBGTPVVYQBGQN-GLOFJIOZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2(long) expressed in CHO cell membrane
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 462.57, ALogP 4.23, HBA 5, HBD 1, PSA 57.7, QED 0.38
Compound (SMILES): CN(C)C(=N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: FWSGJSPLQMXYQA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 456.33, ALogP 4.78, HBA 4, HBD 3, PSA 98.18, QED 0.38
Compound (SMILES): CC1(C)Cc2cccc(OCCNCc3cncc(C4=CCCC4)c3)c2O1
InChIKey: XJUROKFTAHXDMI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]YM-09151-2 from rat striatum D2 receptor
Measurement: Ki = 0.2754 nM (pChEMBL 9.5600004196167)
Descriptors: MW 364.49, ALogP 4.53, HBA 4, HBD 1, PSA 43.38, QED 0.73
Compound (SMILES): C1=C(c2cncc(CNCCOc3cccc4c3OC3(CC3)C4)c2)CCC1
InChIKey: GKKAASDLBDVVHR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]YM-09151-2 from rat striatum D2 receptor
Measurement: Ki = 0.4467 nM (pChEMBL 9.350000381469727)
Descriptors: MW 362.47, ALogP 4.29, HBA 4, HBD 1, PSA 43.38, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccc([18F])nc3)cc2)CC1
InChIKey: XWRCSVSWZWMHPY-GLOFJIOZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2(long) expressed in CHO cell membrane
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 462.57, ALogP 4.23, HBA 5, HBD 1, PSA 57.7, QED 0.38
Compound (SMILES): O=C(CC(NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1)NCc1ccc(CN2CCCCC2)cc1
InChIKey: LQXRODXTSWTMOG-UHFFFAOYSA-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 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 541.72, ALogP 5.55, HBA 4, HBD 2, PSA 78.51, QED 0.28
Compound (SMILES): CN(C)C(=N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(N2CCCCC2)c1
InChIKey: IOOYDBYUMRWAKN-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 539.47, ALogP 5.77, HBA 5, HBD 3, PSA 101.42, QED 0.27
Compound (SMILES): CCCCCCCCCCCCCCCCOc1ccc(/C(=N/NS(=O)(=O)c2cc(C(=O)O)cc(C(=O)O)c2)c2ccccc2)cc1OC
InChIKey: AWIXKKSJEDGSMS-WQBMDMGNSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Antagonist activity against human S1P3 receptor assessed as inhibition of S1P-induced intracellular calcium mobilization in CHO-K1 cells
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 694.89, ALogP 8.68, HBA 7, HBD 3, PSA 151.59, QED 0.05
Compound (SMILES): CCCCCCCCCCCCCCCCOc1ccc(/C(=N\NS(=O)(=O)c2cc(C(=O)O)cc(C(=O)O)c2)c2ccccc2)cc1OC
InChIKey: AWIXKKSJEDGSMS-HYLXNHFUSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Antagonist activity against human S1P3 receptor assessed as inhibition of S1P-induced intracellular calcium mobilization in CHO-K1 cells
Measurement: IC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 694.89, ALogP 8.68, HBA 7, HBD 3, PSA 151.59, QED 0.05
Compound (SMILES): O=C(C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1)NCc1ccc(CN2CCCCC2)cc1
InChIKey: LQXRODXTSWTMOG-WJOKGBTCSA-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 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 541.72, ALogP 5.55, HBA 4, HBD 2, PSA 78.51, QED 0.28
Compound (SMILES): CN(C)C(=N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(N2CCC(C(=O)O)CC2)c1
InChIKey: LPKPNLOCZDCPDE-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 583.48, ALogP 5.08, HBA 6, HBD 4, PSA 138.72, QED 0.22
Compound (SMILES): Fc1ccc(-c2cncc(CN3CCN(c4cccc5c4OCCO5)CC3)c2)cc1
InChIKey: IUVSEUFHPNITEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat cortex 5HT2A receptor
Measurement: Ki = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 405.47, ALogP 3.98, HBA 5, HBD 0, PSA 37.83, QED 0.66
Compound (SMILES): Fc1ccc(-c2cncc(CNC[C@H]3CCc4ccccc4O3)c2)cc1
InChIKey: HKFMQJUJWSFOLY-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat cortex 5HT2A receptor
Measurement: Ki = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 348.42, ALogP 4.37, HBA 3, HBD 1, PSA 34.15, QED 0.74
Compound (SMILES): COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2N2CCCCC2)c(C(=O)Nc2ccc(Cl)cn2)c1
InChIKey: BJKBLXBZYXGWIS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 535.05, ALogP 5.13, HBA 6, HBD 3, PSA 110.65, QED 0.29
Compound (SMILES): O=c1[nH]c2cccc(N3CCN(Cc4cccc(-c5ccccc5)c4)CC3)c2o1
InChIKey: CYGODHVAJQTCBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 385.47, ALogP 4.11, HBA 4, HBD 1, PSA 52.48, QED 0.57
Compound (SMILES): CC(C)Oc1ccccc1OCCNCc1cccc(-c2ccccc2)c1
InChIKey: UBZWXZBTCLQFRO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat cortex 5HT2A receptor
Measurement: Ki = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 361.49, ALogP 5.31, HBA 3, HBD 1, PSA 30.49, QED 0.52
Compound (SMILES): C#Cc1c(N)cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)nc1OCC
InChIKey: CEFDHULRYUTNDO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by ATF2 phosphorylation assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 373.43, ALogP 1.38, HBA 6, HBD 2, PSA 111.38, QED 0.74
Compound (SMILES): COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2N2CCC(C(=O)O)CC2)c(C(=O)Nc2ccc(Cl)cn2)c1
InChIKey: MQODEWFSJAOPMR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 579.06, ALogP 4.44, HBA 7, HBD 4, PSA 147.95, QED 0.23
Compound (SMILES): CC(C)Oc1ccccc1OCCNCc1cccc(-c2cccs2)c1
InChIKey: ZFRCVULPGRUJCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat cortex 5HT2A receptor
Measurement: Ki = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 367.51, ALogP 5.37, HBA 4, HBD 1, PSA 30.49, QED 0.52
Compound (SMILES): CC(C)Oc1ccccc1OCCNCc1cccc(-c2ccsc2)c1
InChIKey: DRSYLBZPVRFSTI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat cortex 5HT2A receptor
Measurement: Ki = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 367.51, ALogP 5.37, HBA 4, HBD 1, PSA 30.49, QED 0.52
Compound (SMILES): CCOc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#Cc1ccsc1
InChIKey: WKBOMZWJDGUHFH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by ATF2 phosphorylation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.56, ALogP 2.86, HBA 7, HBD 2, PSA 111.38, QED 0.55
Compound (SMILES): CC(C)Oc1ccccc1OCCNCc1cccc(-c2ccco2)c1
InChIKey: XBTWMNHXNQEYOC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat cortex 5HT2A receptor
Measurement: Ki = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 351.45, ALogP 4.9, HBA 4, HBD 1, PSA 43.63, QED 0.56
Compound (SMILES): CC(C)Oc1ccccc1OCCNCc1cccc(C2=CCCCCC2)c1
InChIKey: PSXLMQIRHAQLSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat cortex 5HT2A receptor
Measurement: Ki = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 379.54, ALogP 5.99, HBA 3, HBD 1, PSA 30.49, QED 0.54
Compound (SMILES): CCOc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#CCCO
InChIKey: VTVBUOLFUVNKPV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by ATF2 phosphorylation assay
Measurement: IC50 = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 417.49, ALogP 1.13, HBA 7, HBD 3, PSA 131.61, QED 0.58
Compound (SMILES): CCOc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#C/C=C/CO
InChIKey: ROLAPGPFOGKXNL-GQCTYLIASA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by ATF2 phosphorylation assay
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 429.5, ALogP 1.3, HBA 7, HBD 3, PSA 131.61, QED 0.57
Compound (SMILES): CC(C)Oc1ccccc1OCCNCc1cccc(C2=CCCCC2)c1
InChIKey: DNILKHNIQCTYMS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat cortex 5HT2A receptor
Measurement: Ki = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 365.52, ALogP 5.6, HBA 3, HBD 1, PSA 30.49, QED 0.59
Compound (SMILES): CC(C)Oc1ccccc1OCCNCc1cccc(C2=CCCC2)c1
InChIKey: VSFLBLRRRAGBMV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat cortex 5HT2A receptor
Measurement: Ki = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 351.49, ALogP 5.21, HBA 3, HBD 1, PSA 30.49, QED 0.63
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2CCN(C(=O)N3CCN(C)CC3)CC2)c2ccccc12
InChIKey: OHPIAISBTHGTMM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against CCR8 (unknown origin) expressed in CHO-K1 cells preincubated for 1 hr followed by CCL1 addition measured after 24 hrs by ONE-Glo assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 549.7, ALogP 3.51, HBA 5, HBD 2, PSA 102.06, QED 0.51
Compound (SMILES): CN(C)C(=N)c1ccc(C(=O)Nc2ccc(OCC(=O)O)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: VCQUPPLFOBCIHW-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 495.92, ALogP 3.59, HBA 6, HBD 4, PSA 144.71, QED 0.28
Compound (SMILES): CC(C)Oc1ccccc1OCCNCc1cccc(C2CCCC2)c1
InChIKey: ACEXCRCRDMOWEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat cortex 5HT2A receptor
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 353.51, ALogP 5.3, HBA 3, HBD 1, PSA 30.49, QED 0.62
Compound (SMILES): CC(C)Oc1ccccc1OCCNCc1cccc(C2CC2)c1
InChIKey: HAZWYJQEUAUPHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat cortex 5HT2A receptor
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 325.45, ALogP 4.52, HBA 3, HBD 1, PSA 30.49, QED 0.69
Compound (SMILES): C1=C(c2cccc(CNCCOc3cccc4c3OCCO4)c2)CCC1
InChIKey: PTSYEFRBIUQVOF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]YM-09151-2 from rat striatum D2 receptor
Measurement: Ki = 0.7762 nM (pChEMBL 9.109999656677246)
Descriptors: MW 351.45, ALogP 4.19, HBA 4, HBD 1, PSA 39.72, QED 0.76
Compound (SMILES): CC(O)(COC(=O)c1ccccc1C(F)(F)F)c1cc2cc([N+](=O)[O-])c(C(F)(F)F)cc2[nH]1
InChIKey: KVTAFLVWAAKRDT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]R1881 from rat androgen receptor
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 476.33, ALogP 5.18, HBA 5, HBD 2, PSA 105.46, QED 0.23
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(-c3cccc(Cl)c3)n2)cc1
InChIKey: MJGUDKAKIAKOAB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by ATF2 phosphorylation assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 440.91, ALogP 3.19, HBA 6, HBD 2, PSA 125.94, QED 0.63
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(NCCc3ccccc3)n2)cc1
InChIKey: DPYBBGZWQJVQMB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by ATF2 phosphorylation assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 449.54, ALogP 2.52, HBA 7, HBD 3, PSA 137.97, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(-c3cccc(O)c3)n2)cc1
InChIKey: DZYPGOHFOPGXTC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by ATF2 phosphorylation assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 422.47, ALogP 2.24, HBA 7, HBD 3, PSA 146.17, QED 0.57
Compound (SMILES): COc1cccc(-c2nc(C(=O)NCc3ccc(S(C)(=O)=O)cc3)cc(N)c2C#N)c1
InChIKey: RVPVTOKNUYGICG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by ATF2 phosphorylation assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 436.49, ALogP 2.54, HBA 7, HBD 2, PSA 135.17, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(NCCC(N)=O)n2)cc1
InChIKey: BRTOSQAESSKFCB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by ATF2 phosphorylation assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 416.46, ALogP 0.16, HBA 8, HBD 4, PSA 181.06, QED 0.47
Compound (SMILES): CC(=O)NCCNc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#N
InChIKey: KXABTDJSBKARGL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by ATF2 phosphorylation assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 430.49, ALogP 0.42, HBA 8, HBD 4, PSA 167.07, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(-c3cccc(S(C)(=O)=O)c3)n2)cc1
InChIKey: YMSORXXIQGLXBK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by ATF2 phosphorylation assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 484.56, ALogP 1.94, HBA 8, HBD 2, PSA 160.08, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(-c3ccsc3)n2)cc1
InChIKey: GUFXTCNPJGZWOZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by ATF2 phosphorylation assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 412.5, ALogP 2.6, HBA 7, HBD 2, PSA 125.94, QED 0.66
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(NCCCO)n2)cc1
InChIKey: DAJHYBRFYWDMMM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by ATF2 phosphorylation assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 403.46, ALogP 0.66, HBA 8, HBD 4, PSA 158.2, QED 0.47
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(NCCO)n2)cc1
InChIKey: KLYSOWZEHKSGHP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by ATF2 phosphorylation assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 389.44, ALogP 0.27, HBA 8, HBD 4, PSA 158.2, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(-c3ccoc3)n2)cc1
InChIKey: NDFIMKGGYOQCBV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by ATF2 phosphorylation assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 396.43, ALogP 2.13, HBA 7, HBD 2, PSA 139.08, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(-c3ccc(C(=O)O)s3)n2)cc1
InChIKey: YYZKQTUYOUJSCB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by ATF2 phosphorylation assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 456.51, ALogP 2.3, HBA 8, HBD 3, PSA 163.24, QED 0.51