lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](CCC(=O)NC23CC4CC(CC(C4)C2)C3)C1
InChIKey: RJOKVGOOKXNBKF-AWZXEQOFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit high affinity uptake of [3H]-5-HT at Serotonin transporter (SERT) using rat midbrain
Measurement: Ki = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 415.02, ALogP 5.24, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): CCCN(CCc1ccsc1)CCc1ccsc1
InChIKey: KBDGMPYTNATHKA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro binding affinity at human Dopamine receptor D3 expressed in CHO K1 cells was measured by its ability to displace [3H]spiperone
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 279.47, ALogP 4.31, HBA 3, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CCCN1CC(c2ccccc2)OC2c3cc(O)ccc3CCC21
InChIKey: IXUNXYUOXOHHSI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro binding affinity at human Dopamine receptor D3 expressed in CHO K1 cells was measured by its ability to displace [3H]spiperone
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 323.44, ALogP 4.23, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): Oc1ccc2c(c1)C1OCCN(CCc3cccs3)C1CC2
InChIKey: XOLIIHROSJWMQH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro binding affinity at human Dopamine receptor D3 expressed in CHO K1 cells was measured by its ability to displace [3H]spiperone
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 315.44, ALogP 3.38, HBA 4, HBD 1, PSA 32.7, QED 0.94
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)OC(C)(C)C)C1
InChIKey: WGLKFRLEPOJYBS-CABCVRRESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit high affinity uptake of [3H]-5-HT at Serotonin transporter (SERT) using rat midbrain
Measurement: Ki = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 309.84, ALogP 3.72, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COc1ccc(-c2cc(C3C(c4ccc(C)cc4)CC4CCC3N4C)on2)cc1
InChIKey: WDCUMSARTHPFTE-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine transporter (NET) determined using [3H]nisoxetine radioligand.
Measurement: IC50 = 756 nM (pChEMBL 6.119999885559082)
Descriptors: MW 388.51, ALogP 5.39, HBA 4, HBD 0, PSA 38.5, QED 0.6
Compound (SMILES): COc1ccc(-c2cc(C3C(c4ccc(Cl)cc4)CC4CCC3N4C)on2)cc1
InChIKey: MZBDCJWEXVZTQQ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine transporter (NET) determined using [3H]nisoxetine radioligand.
Measurement: IC50 = 762 nM (pChEMBL 6.119999885559082)
Descriptors: MW 408.93, ALogP 5.74, HBA 4, HBD 0, PSA 38.5, QED 0.55
Compound (SMILES): O=C(Cn1ccnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1cc(Cl)ccc1-n1cnnn1
InChIKey: MQPQHCSONVFZIT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory potency of compound against human Coagulation factor Xa
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 517.88, ALogP 1.03, HBA 10, HBD 2, PSA 146.56, QED 0.25
Compound (SMILES): CC(C)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2cc(Cl)ccc21
InChIKey: XKELKYMEIKXKDI-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity was measured by its ability to displace [3H]CCK-8S from CCK-A receptor in rat pancreas
Measurement: Ki = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 490.99, ALogP 5.59, HBA 3, HBD 2, PSA 81.75, QED 0.44
Compound (SMILES): COc1cc(CCOC(c2ccccc2)(c2ccccc2)C(Oc2nc(C)cc(C)n2)C(=O)O)cc(OC)c1OC
InChIKey: WZCUCQGZYXGPHF-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET-3 (ETB assay) binding to human cloned Endothelin B receptor in CHO cells
Measurement: Ki = 3.21 nM (pChEMBL 8.489999771118164)
Descriptors: MW 558.63, ALogP 5.15, HBA 8, HBD 1, PSA 109.23, QED 0.24
Compound (SMILES): Cc1ccc(-c2cc(C3C(c4ccc(C)cc4)CC4CCC3N4C)on2)cc1
InChIKey: IQNHMRJZPKQKFD-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity towards norepinephrine transporter was determined by using [3H]nisoxetine radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.51, ALogP 5.69, HBA 3, HBD 0, PSA 29.27, QED 0.59
Compound (SMILES): Cc1ccc(-c2cc(C3C(c4ccc(Cl)cc4)CC4CCC3N4C)on2)cc1
InChIKey: AUXUFNHAVGIVDC-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine transporter (NET) determined using [3H]nisoxetine radioligand.
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 392.93, ALogP 6.04, HBA 3, HBD 0, PSA 29.27, QED 0.54
Compound (SMILES): CCCN(CCC)C1CCc2sccc2C1
InChIKey: GTEKPTHVDJVUHM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro binding affinity at human Dopamine receptor D3 expressed in CHO K1 cells was measured by its ability to displace [3H]spiperone
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 237.41, ALogP 3.73, HBA 2, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CC(C)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21
InChIKey: GJIUZUFTZYRFFF-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity was measured by its ability to displace [3H]CCK-8S from CCK-A receptor in rat pancreas
Measurement: Ki = 1.549 nM (pChEMBL 8.8100004196167)
Descriptors: MW 456.55, ALogP 4.93, HBA 3, HBD 2, PSA 81.75, QED 0.52
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](CCCO)C1
InChIKey: QXYGLYJWXYAGSO-DZGCQCFKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit high affinity uptake of [3H]-5-HT at Serotonin transporter (SERT) using rat midbrain
Measurement: Ki = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 267.8, ALogP 3.15, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): Cc1ccc(/C=C/COC(c2ccccc2)(c2ccccc2)C(Oc2nc(C)cc(C)n2)C(=O)O)cc1
InChIKey: ZHXNJGISXVIIND-ZHACJKMWSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET-3 (ETB assay) binding to human cloned Endothelin B receptor in CHO cells
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 494.59, ALogP 5.91, HBA 5, HBD 1, PSA 81.54, QED 0.3
Compound (SMILES): Cc1c(Cc2cccnc2)c2cc(CCC(=O)O)ccc2n1CCNS(=O)(=O)c1ccc(F)cc1
InChIKey: LCXZYHVMTALTGH-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Compound was tested for the ability to inhibit human platelets microsomal Thromboxane A2 synthase
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 495.58, ALogP 4.07, HBA 5, HBD 2, PSA 101.29, QED 0.35
Compound (SMILES): Nc1c2c(nc3ccccc13)C(O)CCC2
InChIKey: BISIFJGUTDFVFR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of Acetylcholinesterase in monkey red blood cell
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 214.27, ALogP 2.19, HBA 3, HBD 2, PSA 59.14, QED 0.71
Compound (SMILES): CCC[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: MWGRXFWGMDSMNI-DZGCQCFKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit high affinity uptake of [3H]-5-HT at Serotonin transporter (SERT) using rat midbrain
Measurement: Ki = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 251.8, ALogP 4.18, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](CCC(=O)Nc2ccccc2)C1
InChIKey: HSRZEKYTEIXXKE-FXAWDEMLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit high affinity uptake of [3H]-5-HT at Serotonin transporter (SERT) using rat midbrain
Measurement: Ki = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 356.9, ALogP 4.79, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(O)c3ccc(C)nc3n2)cc1
InChIKey: JYIITCYTXQXDCX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against adenosine A2 receptor in bovine striatal membranes using [3H]-CGS-21,680 as radioligand
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 293.33, ALogP 3.27, HBA 4, HBD 2, PSA 75.11, QED 0.76
Compound (SMILES): Cc1ccc2c(O)cc(-c3ccc(N)cc3)nc2n1
InChIKey: CZXAHGMAYCNGTM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against adenosine A2 receptor in bovine striatal membranes using [3H]-CGS-21,680 as radioligand
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 251.29, ALogP 2.89, HBA 4, HBD 2, PSA 72.03, QED 0.65
Compound (SMILES): CSc1cc(-c2ccccc2)nc2nc(C)ccc12
InChIKey: LCHWKAQCEAVIRN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against adenosine A2 receptor in bovine striatal membranes using [3H]-CGS-21,680 as radioligand
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 266.37, ALogP 4.33, HBA 3, HBD 0, PSA 25.78, QED 0.65
Compound (SMILES): Oc1ccc2c(c1)C1OCCN(CCc3ccccc3)C1CC2
InChIKey: BTBOPEIOYRBCDM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro binding affinity at human Dopamine receptor D3 expressed in CHO K1 cells was measured by its ability to displace [3H]spiperone
Measurement: Ki = 1566 nM (pChEMBL 5.800000190734863)
Descriptors: MW 309.41, ALogP 3.32, HBA 3, HBD 1, PSA 32.7, QED 0.94
Compound (SMILES): Cc1c(Cn2ccnc2)n(CCCNS(=O)(=O)c2ccc(F)cc2)c2ccc(C(=O)O)cc12
InChIKey: FGIUYHLTYPPLFI-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Compound was tested for the ability to inhibit human platelets microsomal Thromboxane A2 synthase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 470.53, ALogP 3.4, HBA 6, HBD 2, PSA 106.22, QED 0.36
Compound (SMILES): Cc1ccc(C2CC3CCC(C2c2cc(-c4ccc(F)cc4)no2)N3C)cc1
InChIKey: HDJDHOXJDMHXTD-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine transporter (NET) determined using [3H]nisoxetine radioligand.
Measurement: IC50 = 917 nM (pChEMBL 6.039999961853027)
Descriptors: MW 376.48, ALogP 5.52, HBA 3, HBD 0, PSA 29.27, QED 0.6
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)NCCc1ccccc1
InChIKey: XDGQPAZVGQHKAI-FDXDWZSASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [125I]BH-CCK- binding to peripheral cholecystokinin type B receptor from rat pancreatic acini
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1033.21
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)OCCc1ccccc1
InChIKey: JFJZBYATNAUMLS-FDXDWZSASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [125I]BH-CCK- binding to peripheral cholecystokinin type B receptor from rat pancreatic acini
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1034.2
Compound (SMILES): COC(=O)C(c1ccc2c(c1)OCO2)c1c2ccccc2[n+]([O-])c2ccccc12
InChIKey: YBEOAYIBFDLFOR-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of binding of [125I]ET1 to cloned human Endothelin A receptor expressed in LtK- cells
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 387.39, ALogP 3.66, HBA 5, HBD 0, PSA 71.7, QED 0.23
Compound (SMILES): COC(=O)C(c1ccc2c(c1)OCO2)c1c2ccccc2nc2c(OC)c(OC)ccc12
InChIKey: WJKGYOIXXYWTDD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of binding of [125I]ET1 to cloned human Endothelin A receptor expressed in LtK- cells
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 431.44, ALogP 4.44, HBA 7, HBD 0, PSA 76.11, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: BRVWVZJLUPHDEY-PPYNJGRRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: The compound was tested for binding affinity against Opioid receptor mu 1 by using [3H]DAMGO as a radioligand
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1600.94
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: RWAXWGARRCXUQH-BBACVFHCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: The compound was tested for binding affinity against Opioid receptor mu 1 by using [3H]DAMGO as a radioligand
Measurement: Ki = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 722.85, ALogP 1.96, HBA 7, HBD 9, PSA 237.32, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: AZBFJRKVMWGATI-WCJDZCQJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: The compound was tested for binding affinity against Opioid receptor mu 1 by using [3H]DAMGO as a radioligand
Measurement: Ki = 1.97 nM (pChEMBL 8.710000038146973)
Descriptors: MW 1319.59
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccccc1)Oc1ccccc1-3
InChIKey: KGVGNTCIQIYLQU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 353.47, ALogP 6.44, HBA 2, HBD 1, PSA 21.26, QED 0.54
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cccc(Br)n1)Oc1ccccc1-3
InChIKey: XCSXILAHHMAZHI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity was determined in Human progesterone receptor(hPR) of CV-1 cells in cotransfection assay.
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 433.35, ALogP 6.6, HBA 3, HBD 1, PSA 34.15, QED 0.44
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(C)cc1)Oc1ccccc1-3
InChIKey: NTXRXSSTKKNELF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity was determined in Human progesterone receptor(hPR) of CV-1 cells in cotransfection assay.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 367.49, ALogP 6.75, HBA 2, HBD 1, PSA 21.26, QED 0.51
Compound (SMILES): Cc1c(Cn2ccnc2)n(CCCCNS(=O)(=O)c2ccc(F)cc2)c2ccc(C(=O)O)cc12
InChIKey: UEBYZNFFVOZSLH-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Compound was tested for the ability to inhibit human platelets microsomal Thromboxane A2 synthase
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 484.55, ALogP 3.79, HBA 6, HBD 2, PSA 106.22, QED 0.33
Compound (SMILES): Cc1ccc(C2CC3CCC(C2c2cc(-c4ccc(Cl)cc4)no2)N3C)cc1
InChIKey: MUVQRHMVRFZUGP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from Sprague-Dawley rat brain DAT after 120 mins by liquid scintillation counting method
Measurement: Ki = 8.55 nM (pChEMBL 8.069999694824219)
Descriptors: MW 392.93, ALogP 6.04, HBA 3, HBD 0, PSA 29.27, QED 0.54
Compound (SMILES): CN1C2CCC1C(c1cc(-c3ccc(F)cc3)no1)C(c1ccc(Cl)cc1)C2
InChIKey: FVADGMQMXZXNNA-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine transporter (NET) determined using [3H]nisoxetine radioligand.
Measurement: IC50 = 918 nM (pChEMBL 6.039999961853027)
Descriptors: MW 396.89, ALogP 5.87, HBA 3, HBD 0, PSA 29.27, QED 0.55
Compound (SMILES): Cc1ccc(CCCOC(c2ccccc2)(c2ccccc2)C(Oc2nc(C)cc(C)n2)C(=O)O)cc1
InChIKey: OCZIRSIFHBBDKN-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET-3 (ETB assay) binding to human cloned Endothelin B receptor in CHO cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 496.61, ALogP 5.83, HBA 5, HBD 1, PSA 81.54, QED 0.26
Compound (SMILES): COC(=O)CC[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: SIYIRYGVXKJWOM-DZGCQCFKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit high affinity uptake of [3H]-5-HT at Serotonin transporter (SERT) using rat midbrain
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 295.81, ALogP 3.33, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCOC(=O)C[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: CCNMVRNLMHBYSJ-DZGCQCFKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit high affinity uptake of [3H]-5-HT at Serotonin transporter (SERT) using rat midbrain
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 295.81, ALogP 3.33, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: JJWDEUSFCAPLOB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 430.94, ALogP 3.2, HBA 3, HBD 2, PSA 93.14, QED 0.61
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cccc(C(F)(F)F)c1)Oc1ccccc1-3
InChIKey: CTCHAYJBEBAVDT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity was determined in Human progesterone receptor(hPR) of CV-1 cells in cotransfection assay.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.46, ALogP 7.46, HBA 2, HBD 1, PSA 21.26, QED 0.44
Compound (SMILES): Cc1c(Cn2ccnc2)n(CCNS(=O)(=O)c2ccc(F)cc2)c2ccc(CCC(=O)O)cc12
InChIKey: RMGXUWDQFIYRBZ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Compound was tested for the ability to inhibit human platelets microsomal Thromboxane A2 synthase
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 484.55, ALogP 3.33, HBA 6, HBD 2, PSA 106.22, QED 0.36
Compound (SMILES): CN1C2CCC1C(c1cc(-c3ccc(Cl)cc3)no1)C(c1ccc(Cl)cc1)C2
InChIKey: WHFIJZLIDVACTG-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine transporter (NET) determined using [3H]nisoxetine radioligand.
Measurement: IC50 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 413.35, ALogP 6.38, HBA 3, HBD 0, PSA 29.27, QED 0.5
Compound (SMILES): COc1ccc(OC(c2ccccc2)(c2ccccc2)C(Oc2nc(C)cc(C)n2)C(=O)O)cc1OC
InChIKey: GHIWIAMAJCWXDD-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET-3 (ETB assay) binding to human cloned Endothelin B receptor in CHO cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 500.55, ALogP 4.97, HBA 7, HBD 1, PSA 100, QED 0.33
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)OCCc1ccccc1
InChIKey: CVCDJFWPDDHHOS-IURJAOHMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for inhibition of [125I]BH-CCK- binding to peripheral cholecystokinin type B receptor from rat pancreatic acini
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1052.24
Compound (SMILES): Cc1c(Cn2ccnc2)c2cc(CCC(=O)O)ccc2n1CCNS(=O)(=O)c1ccc(F)cc1
InChIKey: VSXUTTLDHMEZJD-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Compound was tested for the ability to inhibit human platelets microsomal Thromboxane A2 synthase
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 484.55, ALogP 3.33, HBA 6, HBD 2, PSA 106.22, QED 0.36
Compound (SMILES): CCCCCSC(=O)OCC[N+](C)(C)C.[Cl-]
InChIKey: QRMYKAASZNXXRJ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of Acetylcholinesterase activity of calf forebrain
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 234.38, ALogP 2.75, HBA 3, HBD 0, PSA 26.3, QED 0.38
Compound (SMILES): Cc1c(Cn2ccnc2)n(CCNS(=O)(=O)c2ccc(F)cc2)c2ccc(C(=O)O)cc12
InChIKey: YOGCBYUVQAPWRU-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Compound was tested for the ability to inhibit human platelets microsomal Thromboxane A2 synthase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 456.5, ALogP 3.01, HBA 6, HBD 2, PSA 106.22, QED 0.42
Compound (SMILES): CC(C)c1cc(C2C(c3ccc(Cl)cc3)CC3CCC2N3C)on1
InChIKey: VORLYPMDEILSSB-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine transporter (NET) determined using [3H]nisoxetine radioligand.
Measurement: IC50 = 954 nM (pChEMBL 6.019999980926514)
Descriptors: MW 344.89, ALogP 5.19, HBA 3, HBD 0, PSA 29.27, QED 0.77
Compound (SMILES): CC(=O)c1ccc(C2Oc3ccccc3-c3ccc4c(c32)C(C)=CC(C)(C)N4)cc1
InChIKey: OMHHADZDFHTLHU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity was determined in Human progesterone receptor(hPR) of CV-1 cells in cotransfection assay.
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 395.5, ALogP 6.65, HBA 3, HBD 1, PSA 38.33, QED 0.49
Compound (SMILES): CCNC(=O)OC[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: PYDNWNYZFWADJB-UKRRQHHQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit high affinity uptake of [3H]-5-HT at Serotonin transporter (SERT) using rat midbrain
Measurement: Ki = 854 nM (pChEMBL 6.070000171661377)
Descriptors: MW 310.83, ALogP 3.12, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): C=CCOC[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: PIJTWDHUCUFKOF-GDBMZVCRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit high affinity uptake of [3H]-5-HT at Serotonin transporter (SERT) using rat midbrain
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 279.81, ALogP 3.58, HBA 2, HBD 0, PSA 12.47, QED 0.6
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](COC(=O)c2ccccc2)C1
InChIKey: NAONLHOWHFCPOB-IEBWSBKVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit high affinity uptake of [3H]-5-HT at Serotonin transporter (SERT) using rat midbrain
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 343.85, ALogP 4.23, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCCCCCCSC(=O)OCC[N+](C)(C)C.[Cl-]
InChIKey: ZYQHJUNKLPQIOL-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of Acetylcholinesterase activity of calf forebrain
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 262.44, ALogP 3.53, HBA 3, HBD 0, PSA 26.3, QED 0.36
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(Cl)c(F)c1)Oc1ccccc1-3
InChIKey: WNRXXFMGMKLIHP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity was determined in Human progesterone receptor(hPR) of CV-1 cells in cotransfection assay.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.9, ALogP 7.24, HBA 2, HBD 1, PSA 21.26, QED 0.46
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(F)c(C(F)(F)F)c1)Oc1ccccc1-3
InChIKey: BMIDVCHQTQWMNU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity was determined in Human progesterone receptor(hPR) of CV-1 cells in cotransfection assay.
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 439.45, ALogP 7.6, HBA 2, HBD 1, PSA 21.26, QED 0.39
Compound (SMILES): COc1ccc(COC(c2ccccc2)(c2ccccc2)C(Oc2nc(C)cc(C)n2)C(=O)O)cc1OC
InChIKey: SBPQWNOPLSRSMS-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET-3 (ETB assay) binding to human cloned Endothelin B receptor in CHO cells
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 514.58, ALogP 5.1, HBA 7, HBD 1, PSA 100, QED 0.3
Compound (SMILES): CC[N+](C)(C)c1cccc(O)c1.[Cl-]
InChIKey: BXKDSDJJOVIHMX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of Acetylcholinesterase activity of calf forebrain
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 166.24, ALogP 1.98, HBA 1, HBD 1, PSA 20.23, QED 0.67
Compound (SMILES): CCc1ccccc1SC(=O)OCC[N+](C)(C)C.[Cl-]
InChIKey: MSNOWFMQQADYSC-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of Acetylcholinesterase activity of calf forebrain
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 268.4, ALogP 3.18, HBA 3, HBD 0, PSA 26.3, QED 0.47
Compound (SMILES): CCc1ccc(SC(=O)OCC[N+](C)(C)C)cc1.[Cl-]
InChIKey: LNULBDKCSIPCNY-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of Acetylcholinesterase activity from octopus brain
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 268.4, ALogP 3.18, HBA 3, HBD 0, PSA 26.3, QED 0.47
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cccc(Br)c1)Oc1ccccc1-3
InChIKey: YPUGASLTKIAOPT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity was determined in Human progesterone receptor(hPR) of CV-1 cells in cotransfection assay.
Measurement: IC50 = 1136 nM (pChEMBL 5.949999809265137)
Descriptors: MW 432.36, ALogP 7.21, HBA 2, HBD 1, PSA 21.26, QED 0.44
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(Br)nc1)Oc1ccccc1-3
InChIKey: IZMLMXPILRMTIR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity was determined in Human progesterone receptor(hPR) of CV-1 cells in cotransfection assay.
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 433.35, ALogP 6.6, HBA 3, HBD 1, PSA 34.15, QED 0.44
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cc(C)cc(Br)c1)Oc1ccccc1-3
InChIKey: BDYFDDGUXXUNJN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity was determined in Human progesterone receptor(hPR) of CV-1 cells in cotransfection assay.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 446.39, ALogP 7.51, HBA 2, HBD 1, PSA 21.26, QED 0.42
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(Br)cc1)Oc1ccccc1-3
InChIKey: POYMYRFGHYKMSL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity was determined in Human progesterone receptor(hPR) of CV-1 cells in cotransfection assay.
Measurement: IC50 = 3138 nM (pChEMBL 5.5)
Descriptors: MW 432.36, ALogP 7.21, HBA 2, HBD 1, PSA 21.26, QED 0.44
Compound (SMILES): CCCCCCCCCCc1cccc2c1C[C@@H](CO)OC(=O)[C@H](C(C)C)N2C
InChIKey: OYPYXQXNEBSSGB-URXFXBBRSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from protein kinase C Alpha-C1B domain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 403.61, ALogP 5.29, HBA 4, HBD 1, PSA 49.77, QED 0.4
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(C)c(F)c1)Oc1ccccc1-3
InChIKey: NTYALJAURYTROE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity was determined in Human progesterone receptor(hPR) of CV-1 cells in cotransfection assay.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.48, ALogP 6.89, HBA 2, HBD 1, PSA 21.26, QED 0.49
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(Cl)c(C)c1)Oc1ccccc1-3
InChIKey: MMQYPFTZXJAWGY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity was determined in Human progesterone receptor(hPR) of CV-1 cells in cotransfection assay.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.94, ALogP 7.4, HBA 2, HBD 1, PSA 21.26, QED 0.46
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(Cl)c(Cl)c1)Oc1ccccc1-3
InChIKey: GAUXDXUKQPFNPK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity was determined in Human progesterone receptor(hPR) of CV-1 cells in cotransfection assay.
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 422.36, ALogP 7.75, HBA 2, HBD 1, PSA 21.26, QED 0.43
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1-n1cnnn1
InChIKey: VHDSIUDQBOQQLE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory potency of compound against human Coagulation factor Xa
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 527.99, ALogP 2.04, HBA 9, HBD 2, PSA 140.87, QED 0.34
Compound (SMILES): CC(=O)OC[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: HJKKWIJTYBPLCJ-UKRRQHHQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit high affinity uptake of [3H]-5-HT at Serotonin transporter (SERT) using rat midbrain
Measurement: Ki = 901 nM (pChEMBL 6.039999961853027)
Descriptors: MW 281.78, ALogP 2.94, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)C(C(=O)N(C)C)C1
InChIKey: DMWLTIQYONJIPM-KWCCSABGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit high affinity uptake of [3H]-5-HT at Serotonin transporter (SERT) using rat midbrain
Measurement: Ki = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 280.8, ALogP 2.46, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): Cc1ccc(F)c(Nc2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)c1
InChIKey: AZHXFKCTCUPFGL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 373.41, ALogP 3.06, HBA 6, HBD 3, PSA 110, QED 0.63
Compound (SMILES): CCCc1cc(O)c2ccc(N)nc2n1
InChIKey: IFIXNQRPTOMZCQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against adenosine A2 receptor in bovine striatal membranes using [3H]-CGS-21,680 as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 203.24, ALogP 1.87, HBA 4, HBD 2, PSA 72.03, QED 0.78
Compound (SMILES): CCCc1cc(O)c2ccc(C)nc2n1
InChIKey: JAFFZYFREVCDTP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against adenosine A2 receptor in bovine striatal membranes using [3H]-CGS-21,680 as radioligand
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 202.26, ALogP 2.6, HBA 3, HBD 1, PSA 46.01, QED 0.81
Compound (SMILES): Cc1cc(O)c2ccc(N)nc2n1
InChIKey: FPRARRWNHBXCFA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against adenosine A1 receptor in human cortical membranes using [3H]CHA as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 175.19, ALogP 1.23, HBA 4, HBD 2, PSA 72.03, QED 0.63
Compound (SMILES): Cc1cc(O)c2ccc(O)nc2n1
InChIKey: ZNEXOVYMUWFZKD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against adenosine A2 receptor in bovine striatal membranes using [3H]-CGS-21,680 as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 176.17, ALogP 1.35, HBA 4, HBD 2, PSA 66.24, QED 0.64
Compound (SMILES): CNCCc1c[nH]c2ccc(CN3CCN(C)S3(=O)=O)cc12
InChIKey: YBKXXWBMSIFLCS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor from pig cortex
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 322.43, ALogP 0.92, HBA 3, HBD 2, PSA 68.44, QED 0.86
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(CN3CCCN(C)S3(=O)=O)cc12
InChIKey: QSJGOSBBNCAKJQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor from pig cortex
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 350.49, ALogP 1.65, HBA 3, HBD 1, PSA 59.65, QED 0.89
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](C)c1nc(Cc2ccc(Cl)c(Cl)c2)no1
InChIKey: CBNCEXIXRUFMGU-BUXKBTBVSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity against Src SH2 domain
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 557.33, ALogP 3.36, HBA 7, HBD 4, PSA 163.88, QED 0.27
Compound (SMILES): C[C@@H]1CC(=O)NN=C1c1ccc2c(NCc3ccccc3)ncnc2c1
InChIKey: KJCLPXFGPVCAKL-CYBMUJFWSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine arterial Phosphodiesterase 5
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 345.41, ALogP 3.1, HBA 5, HBD 2, PSA 79.27, QED 0.76
Compound (SMILES): N=C(N)NCCCC(C=O)NC(=O)C1CCCN1C(=O)C(=O)CCc1ccccc1
InChIKey: KLXDWSBPQXNVAQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin was determined
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 415.49, ALogP 0.13, HBA 5, HBD 4, PSA 145.45, QED 0.13
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1
InChIKey: MVCOAUNKQVWQHZ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Selectivity against RAF proto-oncogene serine/threonine-protein kinase (c-Raf-1)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 527.67, ALogP 5.99, HBA 6, HBD 2, PSA 80.65, QED 0.31
Compound (SMILES): C[C@H]1CC(=O)NN=C1c1ccc2c(NCc3ccccc3)ncnc2c1
InChIKey: KJCLPXFGPVCAKL-ZDUSSCGKSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine arterial Phosphodiesterase 5
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 345.41, ALogP 3.1, HBA 5, HBD 2, PSA 79.27, QED 0.76
Compound (SMILES): Cc1ccc2c(N)ccnc2n1
InChIKey: BURICQOPQKPYBQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against adenosine A2 receptor in bovine striatal membranes using [3H]-CGS-21,680 as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 159.19, ALogP 1.52, HBA 3, HBD 1, PSA 51.8, QED 0.63
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(CN3CCNS3(=O)=O)cc12
InChIKey: UWHVVRIUSATDPT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor from pig cortex
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 322.43, ALogP 0.92, HBA 3, HBD 2, PSA 68.44, QED 0.86
Compound (SMILES): Cc1ccc2c(O)ccnc2n1
InChIKey: JVJJTRYGAHJGAZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against adenosine A2 receptor in bovine striatal membranes using [3H]-CGS-21,680 as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 160.18, ALogP 1.64, HBA 3, HBD 1, PSA 46.01, QED 0.64
Compound (SMILES): Cc1ccc2c(O)cc(Cc3ccccc3)nc2n1
InChIKey: OSNOGJBNOXMXBJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against adenosine A2 receptor in bovine striatal membranes using [3H]-CGS-21,680 as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 250.3, ALogP 3.23, HBA 3, HBD 1, PSA 46.01, QED 0.76
Compound (SMILES): CC1CC(=O)NN=C1c1ccc2c(NCc3ccccc3)ncnc2c1
InChIKey: KJCLPXFGPVCAKL-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine arterial Phosphodiesterase 5
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 345.41, ALogP 3.1, HBA 5, HBD 2, PSA 79.27, QED 0.76
Compound (SMILES): CCCCCCCCCCc1ccc2c(c1)C[C@@H](CO)OC(=O)[C@H](C(C)C)N2C
InChIKey: ZYVVHWBUHYZJFE-UPVQGACJSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of [3H]phorbol-12,13-dibutyrate (PDBu) binding to Protein kinase C alpha C1a domain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 403.61, ALogP 5.29, HBA 4, HBD 1, PSA 49.77, QED 0.4
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc[nH]1
InChIKey: SEZFNTZQMWJIAI-DHZHZOJOSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 210.24, ALogP 2.51, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): Cc1ccc2c(O)cc(-c3cccc(N)c3)nc2n1
InChIKey: OKVZOLUFTRHZBG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against adenosine A2 receptor in bovine striatal membranes using [3H]-CGS-21,680 as radioligand
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 251.29, ALogP 2.89, HBA 4, HBD 2, PSA 72.03, QED 0.65
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(N3CCN(C(=O)OC(C)(C)C)CC3)c3ccccc3N(C)C2=O)c1
InChIKey: CNOGFXPZJZPWFQ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]-BH CCK-8S from Cholecystokinin type B receptor in guinea pig cortex
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 506.61, ALogP 3.42, HBA 6, HBD 2, PSA 106.58, QED 0.65
Compound (SMILES): CCCCCCCCCCc1ccc2c(c1)N(C)[C@@H](C(C)C)C(=O)O[C@H](CO)C2
InChIKey: MVQGUYKZTHVOEH-UPVQGACJSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from protein kinase C Alpha-C1B domain
Measurement: Ki = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 403.61, ALogP 5.29, HBA 4, HBD 1, PSA 49.77, QED 0.4
Compound (SMILES): CCCCCCCCCCCN1c2ccccc2C[C@@H](CO)OC(=O)[C@@H]1C(C)C
InChIKey: NFRKACJUZYOBMM-UPVQGACJSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from protein kinase C Alpha-C1B domain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 403.61, ALogP 5.51, HBA 4, HBD 1, PSA 49.77, QED 0.37
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(CN3C(C)(C)CNS3(=O)=O)cc12
InChIKey: GNNYKNUIVNJLEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor from pig cortex
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 350.49, ALogP 1.7, HBA 3, HBD 2, PSA 68.44, QED 0.86
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(CCN3CCNS3(=O)=O)cc12
InChIKey: MOHPWFHMJJUUSV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor from pig cortex
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 336.46, ALogP 0.96, HBA 3, HBD 2, PSA 68.44, QED 0.83
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(CN3CC(C)(C)NS3(=O)=O)cc12
InChIKey: BOFZPIYNCDADLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor from pig cortex
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 350.49, ALogP 1.7, HBA 3, HBD 2, PSA 68.44, QED 0.86
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(N3CCN(Cc4ccccc4)S3(=O)=O)cc12
InChIKey: NFLDDZPDKNUJJZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor from pig cortex
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 398.53, ALogP 2.84, HBA 3, HBD 1, PSA 59.65, QED 0.69
Compound (SMILES): Cc1ccc(CCOC(c2ccccc2)(c2ccccc2)C(Oc2nc(C)cc(C)n2)C(=O)O)cc1
InChIKey: VJGDGBUWSOZGFC-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET-3 (ETB assay) binding to human cloned Endothelin B receptor in CHO cells
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 482.58, ALogP 5.44, HBA 5, HBD 1, PSA 81.54, QED 0.32
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(CCN3CCN(C)S3(=O)=O)cc12
InChIKey: CAYIRJBJYNSWEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor from pig cortex
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 350.49, ALogP 1.31, HBA 3, HBD 1, PSA 59.65, QED 0.85
Compound (SMILES): CN1CCN(Cc2ccc3[nH]cc(CCN)c3c2)S1(=O)=O
InChIKey: FLHNKTVKQJBVRT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor from pig cortex
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 308.41, ALogP 0.66, HBA 3, HBD 2, PSA 82.43, QED 0.87
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(N3CCN(C)S3(=O)=O)cc12
InChIKey: JHUMJKIZFLOPBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor from pig cortex
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 322.43, ALogP 1.27, HBA 3, HBD 1, PSA 59.65, QED 0.92
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nc(N3CCCCC3)ccc12
InChIKey: OEGQXIGPVPYBKC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against adenosine A2 receptor in bovine striatal membranes using [3H]-CGS-21,680 as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 305.38, ALogP 3.99, HBA 4, HBD 1, PSA 49.25, QED 0.78
Compound (SMILES): CN(C)c1ccc2c(O)cc(-c3ccccc3)nc2n1
InChIKey: BEMRWFAUJDRLIY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against adenosine A2 receptor in bovine striatal membranes using [3H]-CGS-21,680 as radioligand
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 265.32, ALogP 3.07, HBA 4, HBD 1, PSA 49.25, QED 0.77
Compound (SMILES): Nc1ccc2c(O)cc(-c3ccccc3)nc2n1
InChIKey: JFABDXYOYFAMJL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against adenosine A2 receptor in human striatal membranes using [3H]CGS-21680 as radioligand
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 237.26, ALogP 2.58, HBA 4, HBD 2, PSA 72.03, QED 0.68
Compound (SMILES): CCc1ccc(C(OCCc2ccc(OC)cc2)(c2ccc(CC)cc2)C(Oc2nc(C)cc(OC)n2)C(=O)O)cc1
InChIKey: BWMGPBPXTCNARL-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET-3 (ETB assay) binding to human cloned Endothelin B receptor in CHO cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 570.69, ALogP 5.96, HBA 7, HBD 1, PSA 100, QED 0.2
Compound (SMILES): CCN1CCN(CCc2ccc3[nH]cc(CCN(C)C)c3c2)S1(=O)=O
InChIKey: MWQAQKCJKACPMW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor from pig cortex
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 364.52, ALogP 1.7, HBA 3, HBD 1, PSA 59.65, QED 0.81
Compound (SMILES): N=C(N)NCCCC(C=O)NC(=O)C1CCCN1C(=O)N[C@H](Cc1ccccc1)C(=O)O
InChIKey: NIMDCAKAZPDUEO-AQFXKWCLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin was determined
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 446.51, ALogP -0.2, HBA 5, HBD 6, PSA 177.71, QED 0.12
Compound (SMILES): CC(=O)Nc1ccc(CN2CCN(Cc3ccc4[nH]cc(CCN(C)C)c4c3)S2(=O)=O)cc1
InChIKey: HLROMXIAWNSEJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor from pig cortex
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 469.61, ALogP 2.79, HBA 4, HBD 2, PSA 88.75, QED 0.53
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(CN3CCN(C)S3(=O)=O)cc12
InChIKey: WZBIUWCSTCPAEF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor from pig cortex
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 336.46, ALogP 1.26, HBA 3, HBD 1, PSA 59.65, QED 0.89
Compound (SMILES): CCOC(=O)CCN1CCN(c2cc(-c3ccccc3)nc3nc(C)ccc23)CC1
InChIKey: IWDYDSAEPJGCCN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against adenosine A2 receptor in bovine striatal membranes using [3H]-CGS-21,680 as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 404.51, ALogP 3.68, HBA 6, HBD 0, PSA 58.56, QED 0.58
Compound (SMILES): CCCN1C(=O)C(NC(=O)Nc2cccc(OC)c2)N=C(N2CCN(C)CC2)c2ccccc21
InChIKey: GONNLMLKQYVUFX-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]-BH CCK-8S from Cholecystokinin type B receptor in guinea pig cortex
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 464.57, ALogP 2.59, HBA 6, HBD 2, PSA 89.51, QED 0.71
Compound (SMILES): CCCN1C(=O)C(NC(=O)Nc2cccc(C)c2)N=C(N2CCN(C)CC2)c2ccccc21
InChIKey: HIDXDIXMVZDVNO-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]-BH CCK-8S from Cholecystokinin type B receptor in guinea pig cortex
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 448.57, ALogP 2.89, HBA 5, HBD 2, PSA 80.28, QED 0.75
Compound (SMILES): CCCN1C(=O)C(NC(=O)Nc2cccc(C(F)(F)F)c2)N=C(N2CCN(C)CC2)c2ccccc21
InChIKey: YSYRMZSNCGRMHZ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]-BH CCK-8S from Cholecystokinin type B receptor in guinea pig cortex
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 502.54, ALogP 3.6, HBA 5, HBD 2, PSA 80.28, QED 0.67