lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: UOKLODYFAVGQRH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist potency at PPARdelta in CV1 cells by cell based transient transfection assay
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 494.49, ALogP 5.19, HBA 6, HBD 2, PSA 97.75, QED 0.45
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: SJPXIGHMUPWWJA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist potency at PPARdelta in CV1 cells by cell based transient transfection assay
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 444.94, ALogP 4.94, HBA 5, HBD 2, PSA 88.52, QED 0.54
Compound (SMILES): COc1cccc(-c2ccccc2CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN(C)C)CSc5ccccc5)c([N+](=O)[O-])c4)cc3)CC2)c1
InChIKey: DGBYHJUCTVURMG-PGUFJCEWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing mouse FL5.12 cells in presence of 3% FBS
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 809.03, ALogP 7.24, HBA 11, HBD 2, PSA 137.36, QED 0.06
Compound (SMILES): COc1ccc(-c2ccccc2CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN(C)C)CSc5ccccc5)c([N+](=O)[O-])c4)cc3)CC2)cc1
InChIKey: MZFYCZAOGZJWFS-PGUFJCEWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 809.03, ALogP 7.24, HBA 11, HBD 2, PSA 137.36, QED 0.06
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccccc4Cl)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: FWJCVFIDEYATTJ-MGBGTMOVSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 813.45, ALogP 7.88, HBA 10, HBD 2, PSA 128.13, QED 0.06
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4cccc(Cl)c4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: YIZHZCXDMHQFLC-PGUFJCEWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by FPA in presence of 10% human serum
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 813.45, ALogP 7.88, HBA 10, HBD 2, PSA 128.13, QED 0.06
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: HPLNQCPCUACXLM-PGUFJCEWSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Displacement of fluorescein labeled BAD peptide from Bcl-XL by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 813.45, ALogP 7.88, HBA 10, HBD 2, PSA 128.13, QED 0.06
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(-c5ccccc5)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: WFNXNJFAMBCPBZ-VQJSHJPSSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by FPA in presence of 10% human serum
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 855.1, ALogP 8.89, HBA 10, HBD 2, PSA 128.13, QED 0.05
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(F)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: KKBQYISZBOGNCU-PGUFJCEWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 796.99, ALogP 7.37, HBA 10, HBD 2, PSA 128.13, QED 0.06
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(C(F)(F)F)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: VZLURBNPWODETA-PGUFJCEWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 847, ALogP 8.25, HBA 10, HBD 2, PSA 128.13, QED 0.06
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(S(C)(=O)=O)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: FJXGVYVCHDWGPF-PGUFJCEWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing mouse FL5.12 cells in presence of 3% FBS
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 857.09, ALogP 6.63, HBA 12, HBD 2, PSA 162.27, QED 0.06
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCNC(=O)CCCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LODSCYWXMGXOOZ-ZQJYZEHFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at adenosine A1 receptor assessed as inhibition of forskolin-stimulated [3H]cAMP accumulation in CHO cells
Measurement: EC50 = 3.388 nM (pChEMBL 8.470000267028809)
Descriptors: MW 924.84
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1)NCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: CUIKOXSLXYWHKH-NKMABPTMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to N-terminal NLuc tagged human A1 adenosine receptor expressed in Flp-In-CHO cells by competitive binding assay
Measurement: Kd = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 883.79
Compound (SMILES): c1ccc(-c2cc(-c3ccccc3)[nH]n2)cc1
InChIKey: JXHKUYQCEJILEI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of MAO-B in bovine brain mitochondria fluorimetric method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 220.28, ALogP 3.74, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): Cc1nc(-c2ccc([N+](=O)[O-])cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: KTDSYSXUSWADOW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist potency at PPARalpha in CV1 cells by cell based transient transfection assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 455.49, ALogP 4.2, HBA 7, HBD 2, PSA 131.66, QED 0.38
Compound (SMILES): COc1ccc(-c2nc(C)c(C(=O)NCc3ccc(OC(C)(C)C(=O)O)cc3)s2)cc1
InChIKey: YEOXYRRBJIVFMU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist potency at PPARalpha in CV1 cells by cell based transient transfection assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 440.52, ALogP 4.3, HBA 6, HBD 2, PSA 97.75, QED 0.54
Compound (SMILES): Cc1nc(-c2ccc(F)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: DUCSJTXDWXIGFN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist potency at PPARalpha in CV1 cells by cell based transient transfection assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 428.49, ALogP 4.43, HBA 5, HBD 2, PSA 88.52, QED 0.58
Compound (SMILES): CC(C)(Oc1ccc(CNC(=O)c2cnc(-c3ccccc3)s2)cc1)C(=O)O
InChIKey: AFDXRWONGGZRBQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist potency at PPARalpha in CV1 cells by cell based transient transfection assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 396.47, ALogP 3.98, HBA 5, HBD 2, PSA 88.52, QED 0.63
Compound (SMILES): Cc1nc(-c2cccc(C(F)(F)F)c2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: LMDJVQZMFVCXPC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist potency at PPARalpha in CV1 cells by cell based transient transfection assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 478.49, ALogP 5.31, HBA 5, HBD 2, PSA 88.52, QED 0.48
Compound (SMILES): Cc1nc(-c2ccccc2C(F)(F)F)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: CBLOILAXMBDKEP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist potency at PPARdelta in CV1 cells by cell based transient transfection assay
Measurement: EC50 = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 478.49, ALogP 5.31, HBA 5, HBD 2, PSA 88.52, QED 0.48
Compound (SMILES): Cc1nc(-c2ccc(N)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: DPCYQMIKQCAHLO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist potency at PPARalpha in CV1 cells by cell based transient transfection assay
Measurement: EC50 = 5640 nM (pChEMBL 5.25)
Descriptors: MW 425.51, ALogP 3.87, HBA 6, HBD 3, PSA 114.54, QED 0.5
Compound (SMILES): Cc1nc(-c2ccc(OS(C)(=O)=O)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: DJFHMTURWVDBRM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist potency at PPARalpha in CV1 cells by cell based transient transfection assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.59, ALogP 3.63, HBA 8, HBD 2, PSA 131.89, QED 0.42
Compound (SMILES): Cc1nc(-c2ccc(O)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: CAFOFLPFZNXQRW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist potency at PPARalpha in CV1 cells by cell based transient transfection assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.49, ALogP 4, HBA 6, HBD 3, PSA 108.75, QED 0.53
Compound (SMILES): Cc1nc(C(=O)NCc2ccc(OC(C)(C)C(=O)O)cc2)c(C)s1
InChIKey: BUNYSURCBHRJBQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist potency at PPARdelta in CV1 cells by cell based transient transfection assay
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 348.42, ALogP 2.93, HBA 5, HBD 2, PSA 88.52, QED 0.84
Compound (SMILES): CC(C)(Oc1ccc(CNC(=O)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C(F)(F)F)cc1)C(=O)O
InChIKey: HCSJCPSQGSDDFT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist potency at PPARgamma in CV1 cells by cell based transient transfection assay
Measurement: EC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 532.46, ALogP 6.02, HBA 5, HBD 2, PSA 88.52, QED 0.36
Compound (SMILES): Oc1nc2c(-c3ccccc3)cc(-c3ccccc3)nc2[nH]1
InChIKey: SHTZPAWLYJASHR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 287.32, ALogP 4, HBA 3, HBD 2, PSA 61.8, QED 0.59
Compound (SMILES): Nc1ncc(C#Cc2cccc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)c2)cn1
InChIKey: RZYAXQPODGDVBT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 465.48, ALogP 4.72, HBA 5, HBD 2, PSA 84.14, QED 0.55
Compound (SMILES): Nc1ncc(C#Cc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)c2)cn1
InChIKey: LGOFNTKAZMUZQC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 483.47, ALogP 4.86, HBA 5, HBD 2, PSA 84.14, QED 0.41
Compound (SMILES): COC1(Cc2ccccc2Br)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: MBRCTVYRRQMFTJ-SSEXGKCCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing mouse FL5.12 cells
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 810.84, ALogP 7.23, HBA 10, HBD 2, PSA 134.12, QED 0.07
Compound (SMILES): COC1(Cc2ccccc2-c2ccccc2)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: GOUUFVVBOJUOIM-PSXMRANNSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 808.04, ALogP 8.13, HBA 10, HBD 2, PSA 134.12, QED 0.05
Compound (SMILES): COC1(Cc2ccc(-c3ccccc3)cc2)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: OFNZVEACOGKFQD-DIPNUNPCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing mouse FL5.12 cells
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 808.04, ALogP 8.13, HBA 10, HBD 2, PSA 134.12, QED 0.05
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(=Cc4ccccc4F)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: APUJKYQKFDVLIU-SSEXGKCCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl-xL overexpressing mouse FL5.12 cells
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 717.89, ALogP 7.06, HBA 9, HBD 2, PSA 124.89, QED 0.08
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(=Cc4ccccc4Cl)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: SXJFWYOKAIEGEZ-SSEXGKCCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl-xL overexpressing mouse FL5.12 cells
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 734.34, ALogP 7.58, HBA 9, HBD 2, PSA 124.89, QED 0.08
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(=Cc4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: ICIOZGCFQLUXKY-WJOKGBTCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl-xL overexpressing mouse FL5.12 cells
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 734.34, ALogP 7.58, HBA 9, HBD 2, PSA 124.89, QED 0.08
Compound (SMILES): c1ccc(-c2cc(-c3ccccc3)c3nc[nH]c3n2)cc1
InChIKey: JRQCVLBKLGJDMI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 271.32, ALogP 4.29, HBA 2, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): Cc1nc2c(-c3ccccc3)cc(-c3ccccc3)nc2[nH]1
InChIKey: HKDKOLLILMBGNN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 285.35, ALogP 4.6, HBA 2, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): COc1ccc(C#Cc2cnc(N)nc2)cc1C(=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1
InChIKey: RRZDLEADQGXQKI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 495.51, ALogP 4.73, HBA 6, HBD 2, PSA 93.37, QED 0.51
Compound (SMILES): CN(C)CCCN(C)c1ccc(C(F)(F)F)cc1NC(=O)c1cc(C#Cc2cnc(N)nc2)ccc1F
InChIKey: CPTZKLNMWGFJMW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 514.53, ALogP 4.26, HBA 6, HBD 2, PSA 87.38, QED 0.36
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(=Cc4ccccc4C(F)(F)F)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: RSGYTDGOUIXVMA-SSEXGKCCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl-xL overexpressing mouse FL5.12 cells
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 767.9, ALogP 7.94, HBA 9, HBD 2, PSA 124.89, QED 0.07
Compound (SMILES): CCc1nc2c(-c3ccccc3)cc(-c3ccccc3)nc2[nH]1
InChIKey: PMDYRFYZMJGDQY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 299.38, ALogP 4.85, HBA 2, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): CCCc1nc2c(-c3ccccc3)cc(-c3ccccc3)nc2[nH]1
InChIKey: DBBRCPJIWFJBPI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 313.4, ALogP 5.24, HBA 2, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): CC(C)c1nc2c(-c3ccccc3)cc(-c3ccccc3)nc2[nH]1
InChIKey: REXYMDQLBZWOMA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 313.4, ALogP 5.42, HBA 2, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): CN1CCN(c2ccc(C(F)(F)F)cc2NC(=O)c2cc(C#Cc3cnc(N)nc3)ccc2F)CC1
InChIKey: AVHVXKAONMHRSS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 498.48, ALogP 3.62, HBA 6, HBD 2, PSA 87.38, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3cc(Br)ccc3[nH]2)CC1
InChIKey: POFDQHAFICYDAQ-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 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 485.43, ALogP 4.27, HBA 4, HBD 2, PSA 60.6, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccc(C#N)cc3[nH]2)CC1
InChIKey: AZHWBKISPLORGA-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 431.54, ALogP 3.38, HBA 5, HBD 2, PSA 84.39, QED 0.53
Compound (SMILES): CCOC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)c3ccccc23)CC1
InChIKey: LGJRRERRFSZFTJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.6, ALogP 4.3, HBA 5, HBD 2, PSA 104.81, QED 0.53
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2cc(Br)ccc2[nH]1
InChIKey: IZFJEANBTQYYTG-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 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 524.29, ALogP 5.57, HBA 3, HBD 2, PSA 51.37, QED 0.4
Compound (SMILES): N#Cc1ccc2cc(C(=O)NCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)[nH]c2c1
InChIKey: AUBVMUJWPOHAEW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2
Measurement: Ki = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 470.4, ALogP 4.68, HBA 4, HBD 2, PSA 75.16, QED 0.49
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)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: KBZOIRJILGZLEJ-LGYYRGKSSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding to human V2 receptor expressed in LV2 cells by cAMP production
Measurement: EC50 = 0.052 nM (pChEMBL 10.279999732971191)
Descriptors: MW 1084.25
Compound (SMILES): N=C(N)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](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: NFLWUMRGJYTJIN-PNIOQBSNSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1069.24
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-CDKUOFBKSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity against human vasopressin V2 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 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), Homo sapiens
UniProt: P30518
Assay: Agonist activity at recombinant human V2 receptor expressed in HEK293 cells measured after 5 hrs by cAMP response element driven luciferase reporter gene assay
Measurement: EC50 = 0.05 nM (pChEMBL 10.300000190734863)
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 V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from vasopressin V1a receptor in rat liver membrane
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
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 V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity against human vasopressin V2 receptor was determined by using plasma membranes from CHO cells stably transfected with VP/OT receptors
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
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 V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from vasopressin V1a receptor in rat liver membrane
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
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 V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from vasopressin V1a receptor in rat liver membrane
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
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 V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from vasopressin V1a receptor in rat liver membrane
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
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 V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from vasopressin V1a receptor in rat liver membrane
Measurement: Ki = 1800 nM (pChEMBL 5.75)
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 V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from vasopressin V1a receptor in rat liver membrane
Measurement: Ki = 1252 nM (pChEMBL 5.900000095367432)
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 V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from vasopressin V1a receptor in rat liver membrane
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
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 V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from vasopressin V1a receptor in rat liver membrane
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
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 V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from vasopressin V1a receptor in rat liver membrane
Measurement: Ki = 1000 nM (pChEMBL 6)
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 V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from vasopressin V1a receptor in rat liver membrane
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 984.17, ALogP -2.66, HBA 14, HBD 11, PSA 356.44, QED 0.08
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 V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity against human vasopressin V2 receptor was determined by using plasma membranes from CHO cells stably transfected with VP/OT receptors
Measurement: Ki = 1125 nM (pChEMBL 5.949999809265137)
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 V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from vasopressin V1a receptor in rat liver membrane
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
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 V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from vasopressin V1a receptor in rat liver membrane
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
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 V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity against human vasopressin V2 receptor was determined by using plasma membranes from CHO cells stably transfected with VP/OT receptors
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
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 V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from vasopressin V1a receptor in rat liver membrane
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
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 V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from vasopressin V1a receptor in rat liver membrane
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
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 V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from vasopressin V1a receptor in rat liver membrane
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1041.23
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2Cl)CC1)c1ccc2ccccc2c1
InChIKey: NORQFMPKBRSFFC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]-prazosin from human ADRA1A receptor
Measurement: Ki = 29.9 nM (pChEMBL 7.519999980926514)
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(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 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(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 = 169.82 nM (pChEMBL 6.769999980926514)
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(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 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 448.01, ALogP 5.34, HBA 3, HBD 1, PSA 35.58, QED 0.47
Compound (SMILES): C#Cc1ccc2sc(C(=O)NCCCCN3CCN(c4ccccc4OC)CC3)cc2c1
InChIKey: RFLFOJAXSFSCDA-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 = 30.9 nM (pChEMBL 7.510000228881836)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2
Measurement: Ki = 7585.78 nM (pChEMBL 5.119999885559082)
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(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 = 44.67 nM (pChEMBL 7.349999904632568)
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(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 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 447.6, ALogP 4.22, HBA 5, HBD 1, PSA 44.81, QED 0.41
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3cc(Br)ccc3o2)CC1
InChIKey: ABNWTYHEAATIEC-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 = 16.98 nM (pChEMBL 7.769999980926514)
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(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 = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 525.27, ALogP 5.83, HBA 4, HBD 1, PSA 48.72, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3cc(C#N)ccc3o2)CC1
InChIKey: ZPMKYPOYZYLBSN-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 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 432.52, ALogP 3.65, HBA 6, HBD 1, PSA 81.74, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3cc(C#N)ccc3[nH]2)CC1
InChIKey: ZDQIWLYZMZKCKZ-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 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 431.54, ALogP 3.38, HBA 5, HBD 2, PSA 84.39, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(CCCCCNC(=O)c2nnn(Cc3ccccc3Br)c2C)CC1
InChIKey: GTVPXEVAFBWKHY-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 = 15.14 nM (pChEMBL 7.820000171661377)
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(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 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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2
Measurement: Ki = 38.02 nM (pChEMBL 7.420000076293945)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2
Measurement: Ki = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 318.42, ALogP 3.65, HBA 4, HBD 0, PSA 33.95, QED 0.74
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: Antagonistic activity at human bradykinin B1 receptor expressed in CHO cells assessed as effect on DAK-mediated calcium mobilization
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
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: Antagonistic activity at human bradykinin B1 receptor expressed in CHO cells assessed as effect on DAK-mediated calcium mobilization
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
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: Antagonistic activity at human bradykinin B1 receptor expressed in CHO cells assessed as effect on DAK-mediated calcium mobilization
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
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: 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 > 50000 nM (pChEMBL 4.301000118255615)
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: Antagonistic activity at human bradykinin B1 receptor expressed in CHO cells assessed as effect on DAK-mediated calcium mobilization
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
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: Antagonistic activity at human bradykinin B1 receptor expressed in CHO cells assessed as effect on DAK-mediated calcium mobilization
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 501.46, ALogP 4.27, HBA 6, HBD 1, PSA 66.29, QED 0.44
Compound (SMILES): CCCc1c(C(=O)NCCCCCN2CCN(c3ccccc3OC)CC2)nnn1Cc1ccccc1Br
InChIKey: FLQHAMHLQRATPW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2
Measurement: Ki = 5.248 nM (pChEMBL 8.279999732971191)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2
Measurement: Ki = 229.09 nM (pChEMBL 6.639999866485596)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2
Measurement: Ki = 10 nM (pChEMBL 8)
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: 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 = 10.7 nM (pChEMBL 7.96999979019165)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2
Measurement: Ki = 9.333 nM (pChEMBL 8.029999732971191)
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: 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 = 2.399 nM (pChEMBL 8.619999885559082)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2
Measurement: Ki = 57.54 nM (pChEMBL 7.239999771118164)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2
Measurement: Ki = 54.95 nM (pChEMBL 7.260000228881836)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2
Measurement: Ki = 9.12 nM (pChEMBL 8.039999961853027)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2
Measurement: Ki = 16.98 nM (pChEMBL 7.769999980926514)
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: 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 = 12.88 nM (pChEMBL 7.889999866485596)
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: 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 = 32.36 nM (pChEMBL 7.489999771118164)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor in HeLa cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 134.9 nM (pChEMBL 6.869999885559082)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor in HeLa cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 24.55 nM (pChEMBL 7.610000133514404)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor in HeLa cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 10 nM (pChEMBL 8)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor in HeLa cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 361.49, ALogP 4.89, HBA 3, HBD 1, PSA 30.49, QED 0.71
Compound (SMILES): CCC1(C)Cc2cccc(OCCNCc3cccc(C4=CCCC4)c3)c2O1
InChIKey: VBGGWGMORHRQSH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor in HeLa cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 32.36 nM (pChEMBL 7.489999771118164)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor in HeLa cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 112.2 nM (pChEMBL 6.949999809265137)
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(short) expressed in CHO cell membrane
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor in HeLa cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 2.884 nM (pChEMBL 8.539999961853027)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor in HeLa cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 362.47, ALogP 4.29, HBA 4, HBD 1, PSA 43.38, QED 0.75