lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(N)=O
InChIKey: UVGYACFYDLPISH-FWEHEUNISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Concentration required for 50% inhibition of [3H]DAGO binding to mu opioid receptor in crude rat brain homogenates
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 709.83, ALogP -1.6, HBA 10, HBD 9, PSA 263.52, QED 0.06
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: XUPZYPNFMNHZAF-KRCBVYEFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Concentration required for 50% inhibition of [3H]DAGO binding to mu opioid receptor in crude rat brain homogenates
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 735.86, ALogP -0.62, HBA 10, HBD 9, PSA 255.07, QED 0.07
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: WCINJEORQUFVAP-PEZVSODSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Concentration required for 50% inhibition of [3H]DAGO binding to mu opioid receptor in crude rat brain homogenates
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 673.79, ALogP -2.19, HBA 10, HBD 9, PSA 255.07, QED 0.08
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1ccccc1-c1ncc[nH]1
InChIKey: ISAXAIVJYQBLOX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]WIN-35428 from dopamine transporter in rat caudate putamen tissue
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 282.73, ALogP 3.96, HBA 2, HBD 1, PSA 45.75, QED 0.74
Compound (SMILES): COC(=O)c1cccnc1N(C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: VUIHMLIDUYCGNJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Reverse transcriptase (Wild Type) with poly(rA)600:oligo(dT)10 template primer
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 485.57, ALogP 2.46, HBA 7, HBD 2, PSA 124.7, QED 0.51
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](Cc1ccccc1)C(N)=O
InChIKey: QVEWZJVVZWEGAQ-ORYMTKCHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Concentration required for 50% inhibition of [3H]DAGO binding to mu opioid receptor in crude rat brain homogenates
Measurement: IC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 701.83, ALogP -0.03, HBA 8, HBD 8, PSA 234.84, QED 0.08
Compound (SMILES): CCCCN1CCC(COC(=O)c2cc(Cl)c(N)cc2OC)CC1
InChIKey: GWWOKVLKIOEAIY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Inhibition of 5-HT-evoked 5-HT4 receptor-mediated contractions in the guinea pig distal colon longitudinal muscle myenteric plexus (LMMP)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 354.88, ALogP 3.6, HBA 5, HBD 1, PSA 64.79, QED 0.6
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2ccc(F)cc2F)C(=O)N[C@H](C#N)COCc2cccc(C(=O)O)c2)c1
InChIKey: LNRUTWQSWUTEMQ-RDGATRHJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of recombinant human cathepsin B expressed in baculovirus expression system using Z-Arg-Arg-AMC as substrate incubated for 20 mins by fluorescence based assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 521.52, ALogP 3.54, HBA 5, HBD 3, PSA 128.52, QED 0.35
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccco1)Oc1ccc(F)cc1-3
InChIKey: DZATYSMEKYVDKI-MTJSOVHGSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against human progesterone receptor in CV-1 cells
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 373.43, ALogP 6.58, HBA 3, HBD 1, PSA 34.4, QED 0.52
Compound (SMILES): CCOC(=O)NCCC=C(c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1
InChIKey: LLPDAJIILPDBOG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Reverse Transcriptase with rCdG as the template primer
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 540.4, ALogP 5.15, HBA 8, HBD 1, PSA 109.39, QED 0.25
Compound (SMILES): COC(=O)NCCC=C(c1cc(Br)c(OC)c(C(=O)OC)c1)c1cc(Br)c(OC)c(C(=O)OC)c1
InChIKey: UVTOIVGNZXUPIG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Reverse Transcriptase with rCdG as the template primer
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 615.27, ALogP 4.98, HBA 8, HBD 1, PSA 109.39, QED 0.24
Compound (SMILES): CCCN(C)C1Cc2ccccc2C(c2ccccc2)C1
InChIKey: DCHNYRBEPPOJBF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: The compound was tested for affinity towards sigma-3 receptor
Measurement: IC50 = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 279.43, ALogP 4.48, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): C=CCNc1nc(N2CCC(NCC3c4ccccc4CCc4ccccc43)CC2)nc2c1nnn2CC=C
InChIKey: NAIGUKNKWADWKM-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02485
Assay: Inhibition of [3H]D-888 binding to L-type [Ca2+] channel of membranes from rat skeletal muscle
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 520.69, ALogP 4.49, HBA 8, HBD 2, PSA 83.79, QED 0.31
Compound (SMILES): C=CCn1cnc2c(NCCC)nc(N3CCC(NCC4c5ccccc5CCc5ccccc54)CC3)nc21
InChIKey: LKPXXNMNRWSTMM-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02485
Assay: Inhibition of [3H]D-888 binding to L-type [Ca2+] channel of membranes from rat skeletal muscle
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 521.71, ALogP 5.32, HBA 7, HBD 2, PSA 70.9, QED 0.29
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(N)=O
InChIKey: CPKXJZXITDEBEX-ASDGIDEWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Concentration required for 50% inhibition of [3H]DAGO binding to mu opioid receptor in crude rat brain homogenates
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 669.81, ALogP -1.06, HBA 9, HBD 7, PSA 226.05, QED 0.11
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2cccc3cccc(c23)C2=NCCCN21
InChIKey: DLDYQJGHJVNKSI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]WIN-35428 from dopamine transporter in rat caudate putamen tissue
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 348.83, ALogP 4.15, HBA 3, HBD 1, PSA 35.83, QED 0.72
Compound (SMILES): Cc1cccc(C[C@H](Nc2cccc(S(C)(=O)=O)c2)C(=O)N[C@H](C#N)COCc2cccc(C(=O)O)c2)c1
InChIKey: DOMOMQIYXBBKAD-RSXGOPAZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against cathepsin B (catB)
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 535.62, ALogP 3.35, HBA 7, HBD 3, PSA 145.59, QED 0.32
Compound (SMILES): COC(=O)NCCC=C(c1cc(C)c(OC)c(C(=O)OC)c1)c1cc(C)c(OC)c(C(=O)OC)c1
InChIKey: SDNMTFBPQADSSB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Reverse Transcriptase with rCdG as the template primer
Measurement: IC50 = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 485.53, ALogP 4.07, HBA 8, HBD 1, PSA 109.39, QED 0.32
Compound (SMILES): CS(=O)(=O)Nc1c(O)ccc2c1CCC[C@H]2C1=NCCN1
InChIKey: OQFCXJDXHCDLHX-LLVKDONJSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity towards Alpha-1A adrenergic receptor in rat submaxillary glands
Measurement: Ki = 2.239 nM (pChEMBL 8.649999618530273)
Descriptors: MW 309.39, ALogP 1.19, HBA 5, HBD 3, PSA 90.79, QED 0.73
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: FPPNZSSZRUTDAP-UWFZAAFLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.41, ALogP 0.49, HBA 5, HBD 3, PSA 124.01, QED 0.5
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCC[C@@H]4O)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: YAKWYIQQJJESBB-SXWQXWLMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Ex vivo inhibition of guinea pig ileum twitch via Adenosine A1 receptor.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 385.81, ALogP -0.58, HBA 10, HBD 5, PSA 145.78, QED 0.44
Compound (SMILES): O=C(NC(Cc1c[nH]c2ccccc12)C(=O)NC(CO)Cc1ccccc1)OC1C2CC3CC(C2)CC1C3
InChIKey: KZAXYDRLQGEYNI-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Evaluated for in vitro binding affinity to cholecystokinin-A (CCK-A) receptor in homogenized rat pancreas using [125I]bolton hunter CCK-26-33 as radioligand; 690-850
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 515.65, ALogP 4.35, HBA 4, HBD 4, PSA 103.45, QED 0.34
Compound (SMILES): O=C(OC1C2CC3CC(C2)CC1C3)N1CCCC1(Cc1c[nH]c2ccccc12)C(=O)NC(CO)Cc1ccccc1
InChIKey: FFSBTDBRIVLLNZ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Evaluated for in vitro binding affinity to cholecystokinin-A (CCK-A) receptor in homogenized rat pancreas using [125I]bolton hunter CCK-26-33 as radioligand; 743-1710
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 555.72, ALogP 5.23, HBA 4, HBD 3, PSA 94.66, QED 0.36
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC(CO)Cc1ccccc1
InChIKey: KBKMKYDYLPDZRC-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Evaluated for in vitro binding affinity to cholecystokinin-A (CCK-A) receptor in homogenized rat pancreas using [125I]bolton hunter CCK-26-33 as radioligand; 770-2020
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 529.68, ALogP 4.74, HBA 4, HBD 4, PSA 103.45, QED 0.32
Compound (SMILES): CCCSc1sc(C(=O)OCC)c2c1C(=O)CCC2
InChIKey: LVWYWXLMDBCCKZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement [3H]-CGS-21,680 from Adenosine A2A receptor in rat striatal membrane.
Measurement: Ki = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 298.43, ALogP 3.95, HBA 5, HBD 0, PSA 43.37, QED 0.61
Compound (SMILES): CC1CCCC(C)N1CCCCCN1C(=O)C(c2ccc(C(=N)N)cc2)Oc2ccccc21
InChIKey: YPXOVUQIYGTCJX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 448.61, ALogP 4.87, HBA 4, HBD 2, PSA 82.65, QED 0.34
Compound (SMILES): CCCN1CN(CCC)c2[nH]c(-c3ccc(OCC(=O)NCCN)cc3)nc2C1=O
InChIKey: PGNSFKOREZNFHJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement [3H]-CGS-21,680 from Adenosine A2A receptor in rat striatal membrane.
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 414.51, ALogP 1.57, HBA 6, HBD 3, PSA 116.58, QED 0.54
Compound (SMILES): O=C([O-])CCCc1ccc2c(c1)CC(CNS(=O)(=O)c1ccc(Cl)cc1)C2.[Na+]
InChIKey: BLAQEKODPDFOBJ-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 antagonistic activity on U-46619 (0.1 uM) induced contraction of rat aorta
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 407.92, ALogP 3.44, HBA 3, HBD 2, PSA 83.47, QED 0.7
Compound (SMILES): O=C([O-])Cc1ccc2c(c1)CC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)C2.[Na+]
InChIKey: FXWBFQZJJDNYGH-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 antagonistic activity on U-46619 (0.1 uM) induced contraction of rat aorta
Measurement: IC50 = 977 nM (pChEMBL 6.010000228881836)
Descriptors: MW 421.95, ALogP 3.83, HBA 3, HBD 2, PSA 83.47, QED 0.6
Compound (SMILES): O=C([O-])Cc1ccc2c(c1)CC(CNS(=O)(=O)c1ccccc1)C2.[Na+]
InChIKey: XRKATELIPXEIIB-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 antagonistic activity on U-46619 (0.1 uM) induced contraction of rat aorta
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 345.42, ALogP 2.01, HBA 3, HBD 2, PSA 83.47, QED 0.84
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCN4CCCCC4)nc32)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F
InChIKey: UJWKNVLIHTYYDV-YLGWJBDOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Ex vivo inhibition of guinea pig ileum twitch via Adenosine A1 receptor.
Measurement: Ki = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 614.75, ALogP 2.72, HBA 11, HBD 5, PSA 149.69, QED 0.16
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc5ccccc45)nc(NC4CCCCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: YROOXPJQTAXOQW-HUBRGWSESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of [3H]N6-cyclohexyladenosine to adenosine A1 receptor of rat whole brain membranes.
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 504.59, ALogP 2.95, HBA 10, HBD 5, PSA 137.58, QED 0.26
Compound (SMILES): Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)CCCc4ccccc4)c3Cl)cccn2c1Br
InChIKey: TYQARXWSHFLONS-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Concentration required to inhibit specific binding of [3H]BK at 1.2 nM to A-431 cells (human epidermoid carcinoma) which express Bradykinin receptor B2 by 50%.
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 618.36, ALogP 6.39, HBA 5, HBD 1, PSA 75.94, QED 0.22
Compound (SMILES): CCc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
InChIKey: NRKKZJALIFDZIJ-IRLDBZIGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human plasma butyrylcholinesterase.
Measurement: IC50 = 2915 nM (pChEMBL 5.539999961853027)
Descriptors: MW 365.48, ALogP 4.23, HBA 4, HBD 1, PSA 44.81, QED 0.88
Compound (SMILES): COCC(=O)Nc1cccc(NC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Br)c(C)nc34)c2Cl)c1
InChIKey: NTYHKHRMCQIHCL-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Concentration required to inhibit specific binding of [3H]BK at 1.2 nM to A-431 cells (human epidermoid carcinoma) which express Bradykinin receptor B2 by 50%.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 678.37, ALogP 5.66, HBA 7, HBD 3, PSA 126.3, QED 0.2
Compound (SMILES): NC(=O)/C=C1\CCc2c(F)cc(F)cc21
InChIKey: AQTRJSKRZHDGEX-ZZXKWVIFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibitory concentration against Monoamine oxidase B (MAO-B)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 209.19, ALogP 1.78, HBA 1, HBD 1, PSA 43.09, QED 0.7
Compound (SMILES): Cc1cnc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(N5CCCC5=O)cc4)c3Cl)c2n1
InChIKey: ZPHVGSMDDQJJLW-XNTDXEJSSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 which was expressed in CHO (Chinese hamster ovary) cells by 50%.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 618.52, ALogP 5.74, HBA 6, HBD 1, PSA 104.73, QED 0.24
Compound (SMILES): CCCC(=O)NCC1Cc2cccc3ccc(OC)c1c23
InChIKey: UKUFESJWXYHERJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity for melatonin receptor type 1B, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 283.37, ALogP 3.4, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)NCCNC1(c2cc3ccccc3s2)CCCCC1
InChIKey: IMOFPVTXJUGLJF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for radioligand [3H]BTCP displacement from dopamine transporter in rat forebrain
Measurement: IC50 = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 461.46, ALogP 6.32, HBA 3, HBD 2, PSA 41.13, QED 0.4
Compound (SMILES): Cc1cnc2cccc(OCc3c(C)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)N(C)C)cc4)c3C)c2n1
InChIKey: LJFLJRTZNKPNKB-GHRIWEEISA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 which was expressed in CHO (Chinese hamster ovary) cells by 50%.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 565.67, ALogP 4.63, HBA 6, HBD 1, PSA 104.73, QED 0.3
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Br)c(C)nc34)c2Cl)c1
InChIKey: WPTPTGUJNMOSCY-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Concentration required to inhibit specific binding of [3H]BK at 1.2 nM to A-431 cells (human epidermoid carcinoma) which express Bradykinin receptor B2 by 50%.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 663.36, ALogP 6.25, HBA 7, HBD 2, PSA 114.27, QED 0.2
Compound (SMILES): Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Nc4cccc(C(=O)O)c4)c3Cl)cccn2c1Br
InChIKey: IQUVJGNYIACOPA-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Concentration required to inhibit specific binding of [3H]BK at 1.2 nM to A-431 cells (human epidermoid carcinoma) which express Bradykinin receptor B2 by 50%.
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 635.3, ALogP 5.77, HBA 6, HBD 3, PSA 125.27, QED 0.23
Compound (SMILES): CC(C)(O)C1SCN(CCCCN2CCN(c3csc4cc(F)ccc34)CC2)C1=O
InChIKey: QYJJLSBKUVWTLC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 451.63, ALogP 3.62, HBA 6, HBD 1, PSA 47.02, QED 0.65
Compound (SMILES): NCC(=O)NC1(c2cc3ccccc3s2)CCCCC1
InChIKey: DWIFSQFRCNVIJJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for radioligand [3H]BTCP displacement from dopamine transporter in rat forebrain
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 288.42, ALogP 3.14, HBA 3, HBD 2, PSA 55.12, QED 0.91
Compound (SMILES): Clc1ccc(CCNCCNC2(c3cc4ccccc4s3)CCCCC2)cc1Cl
InChIKey: OJSYGXWHGGTEPQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for radioligand [3H]BTCP displacement from dopamine transporter in rat forebrain
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 447.48, ALogP 6.79, HBA 3, HBD 2, PSA 24.06, QED 0.37
Compound (SMILES): Clc1ccc(CCNC2(c3cc4ccccc4s3)CCCCC2)cc1Cl
InChIKey: OLHQDWZRRMDGQZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for radioligand [3H]BTCP displacement from dopamine transporter in rat forebrain
Measurement: IC50 = 1002 nM (pChEMBL 6)
Descriptors: MW 404.41, ALogP 7.2, HBA 2, HBD 1, PSA 12.03, QED 0.47
Compound (SMILES): COC(=O)c1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)c(S(C)(=O)=O)c1
InChIKey: NYWZIWQEQFOYGG-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: In vitro inhibitory activity against bovin chymotrypsin
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 473.98, ALogP 3.85, HBA 7, HBD 1, PSA 106.61, QED 0.56
Compound (SMILES): O=C(O)CCCCO/N=C(/c1ccccc1)c1cccnn1
InChIKey: OOVIRZPRGTZZNQ-MNDPQUGUSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: TXA2 synthetase inhibition measured by the inhibition of TXB2 formation by human gel-filtered platelets incubated with [14C]arachidonic acid
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.33, ALogP 2.5, HBA 5, HBD 1, PSA 84.67, QED 0.46
Compound (SMILES): Cc1cnc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)N(C)C)cc4)c3Cl)c2n1
InChIKey: QXVMVVIBHUVCSR-XNTDXEJSSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 which was expressed in CHO (Chinese hamster ovary) cells by 50%.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 606.51, ALogP 5.32, HBA 6, HBD 1, PSA 104.73, QED 0.26
Compound (SMILES): O=C([O-])Cc1ccc2c(c1)CC(CNS(=O)(=O)c1ccc(Cl)cc1)C2.[Na+]
InChIKey: UEPBEZPJELQKJV-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 antagonistic activity on U-46619 (0.1 uM) induced contraction of rat aorta
Measurement: IC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 379.87, ALogP 2.66, HBA 3, HBD 2, PSA 83.47, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)cc1
InChIKey: HSSFUESYZZQIIN-CTNGQTDRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human plasma butyrylcholinesterase.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 351.45, ALogP 3.98, HBA 4, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): O=C1N(CCCCN2CCN(c3csc4ccccc34)CC2)CSC12CCCCC2
InChIKey: BQVJCBCVOOWLFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 443.68, ALogP 5.04, HBA 5, HBD 0, PSA 26.79, QED 0.58
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1
InChIKey: RIJJQSBEJRHVSU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity for serotonin reuptake sites in rat frontal cortex membranes by [3H]paroxetine displacement.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 447.97, ALogP 5.38, HBA 3, HBD 1, PSA 56.41, QED 0.39
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(CCCCCN1CC=C(c3c[nH]c4ccc(F)cc34)CC1)C2=O
InChIKey: QDSYGDXQPACKLI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity for serotonin reuptake sites in rat frontal cortex membranes by [3H]paroxetine displacement.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 445.54, ALogP 5.17, HBA 3, HBD 1, PSA 56.41, QED 0.4
Compound (SMILES): Cc1cccc2c1C(=O)N(CCCCCN1CC=C(c3c[nH]c4ccc(F)cc34)CC1)C2=O
InChIKey: YPVDZKHCFQJIDP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity for serotonin reuptake sites in rat frontal cortex membranes by [3H]paroxetine displacement.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 445.54, ALogP 5.17, HBA 3, HBD 1, PSA 56.41, QED 0.4
Compound (SMILES): c1ccc2sc(C3(NCC4CCC4)CCCCC3)cc2c1
InChIKey: CEBKPTHIAVHSLE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for radioligand [3H]BTCP displacement from dopamine transporter in rat forebrain
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 299.48, ALogP 5.45, HBA 2, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): c1ccc2sc(C3(NCC4CC4)CCCCC3)cc2c1
InChIKey: QQXJAODHKUTUKQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for radioligand [3H]BTCP displacement from dopamine transporter in rat forebrain
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 285.46, ALogP 5.06, HBA 2, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): O=C(O)CCCCO/N=C(\c1ccccc1)c1ccnnc1
InChIKey: UWEYOZZHKWGKQN-KNTRCKAVSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: TXA2 synthetase inhibition measured by the inhibition of TXB2 formation by human gel-filtered platelets incubated with [14C]arachidonic acid
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 299.33, ALogP 2.5, HBA 5, HBD 1, PSA 84.67, QED 0.46
Compound (SMILES): CCNC(=O)NCC(=O)N(C)c1ccc(Cl)c(COc2cccn3c(Br)c(C)nc23)c1Cl
InChIKey: ZJXYTTFIJKISPW-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Concentration required to inhibit specific binding of [3H]BK at 1.2 nM to A-431 cells (human epidermoid carcinoma) which express Bradykinin receptor B2 by 50%.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 543.25, ALogP 4.57, HBA 5, HBD 2, PSA 87.97, QED 0.46
Compound (SMILES): O=C(O)CCCCCO/N=C(\c1cccc(C(F)(F)F)c1)c1ccncn1
InChIKey: JPHMJRKUPXGSTF-JJIBRWJFSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: TXA2 synthetase inhibition measured by the inhibition of TXB2 formation by human gel-filtered platelets incubated with [14C]arachidonic acid
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.35, ALogP 3.91, HBA 5, HBD 1, PSA 84.67, QED 0.4
Compound (SMILES): O=C(O)CCCCCO/N=C(\c1ccnnc1)c1cccc(C(F)(F)F)c1
InChIKey: ATVVPDIARSXVPM-ULJHMMPZSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: TXA2 synthetase inhibition measured by the inhibition of TXB2 formation by human gel-filtered platelets incubated with [14C]arachidonic acid
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.35, ALogP 3.91, HBA 5, HBD 1, PSA 84.67, QED 0.4
Compound (SMILES): CCC(=O)NCC1Cc2cccc3ccc(OC)c1c23
InChIKey: OGNIKEZMPYZWPL-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity for melatonin receptor type 1B, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 0.085 nM (pChEMBL 10.069999694824219)
Descriptors: MW 269.34, ALogP 3.01, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): O=C(O)CCCCO/N=C(/c1cccc(C(F)(F)F)c1)c1ncccn1
InChIKey: RBTCWRUHFHXFEA-HAHDFKILSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: TXA2 synthetase inhibition measured by the inhibition of TXB2 formation by human gel-filtered platelets incubated with [14C]arachidonic acid
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.33, ALogP 3.52, HBA 5, HBD 1, PSA 84.67, QED 0.44
Compound (SMILES): CC1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2csc3cc(F)ccc23)CC1
InChIKey: SYTKLFTVOOOLQR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 461.67, ALogP 5.18, HBA 5, HBD 0, PSA 26.79, QED 0.55
Compound (SMILES): NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C(Cc2ccc(O)cc2)c2ccccc2)CC1
InChIKey: RCFGLLJZALOABB-BQRWRSFLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin was determined
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 449.6, ALogP 3.34, HBA 4, HBD 3, PSA 95.66, QED 0.6
Compound (SMILES): NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C2COc3ccccc3O2)CC1
InChIKey: NDXXIBJDVBVFKU-LDWRGQNGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin was determined
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 387.48, ALogP 1.45, HBA 5, HBD 2, PSA 93.89, QED 0.82
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N[C@H]4CC[C@H](N)CC4)nc32)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F
InChIKey: BGEHBWINRUCKMS-NYFSBHSYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Ex vivo inhibition of guinea pig ileum twitch via Adenosine A1 receptor.
Measurement: Ki = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 600.72, ALogP 2.51, HBA 11, HBD 6, PSA 172.47, QED 0.16
Compound (SMILES): c1ccc(CNC2(c3cc4ccccc4s3)CCCCC2)cc1
InChIKey: CLNUDHUKSYPGAO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for radioligand [3H]BTCP displacement from dopamine transporter in rat forebrain
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 321.49, ALogP 5.85, HBA 2, HBD 1, PSA 12.03, QED 0.64
Compound (SMILES): Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)NC(=O)c4ccccc4)c3Cl)cccn2c1Br
InChIKey: VMABZFHKFQRNAY-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Concentration required to inhibit specific binding of [3H]BK at 1.2 nM to A-431 cells (human epidermoid carcinoma) which express Bradykinin receptor B2 by 50%.
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 619.3, ALogP 5.39, HBA 6, HBD 2, PSA 105.04, QED 0.29
Compound (SMILES): CC(C)=CCNC1(c2cc3ccccc3s2)CCCCC1
InChIKey: AQJQLTLZYKRVDN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for radioligand [3H]BTCP displacement from dopamine transporter in rat forebrain
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 299.48, ALogP 5.62, HBA 2, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): COc1ccc2cccc3c2c1C(CNC(=O)C1CC1)C3
InChIKey: ZMJZWDYABPPTSK-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity for melatonin receptor type 1B, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 281.36, ALogP 3.01, HBA 2, HBD 1, PSA 38.33, QED 0.94
Compound (SMILES): COc1ccc2cccc3c2c1C(CNC(C)=O)C3
InChIKey: GVOWMRKLYWGZOG-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity for melatonin receptor type 1B, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 255.32, ALogP 2.62, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): CCCN(CCC)CCc1ccc(NC(=O)C(F)(F)F)c(NC(=O)C(F)(F)F)c1
InChIKey: VFUHKJGPIBOPTF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: In vitro binding affinity towards Dopamine D2 receptor using [3H]spiperone as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.39, ALogP 4.35, HBA 3, HBD 2, PSA 61.44, QED 0.58
Compound (SMILES): CC1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2csc3cc(Cl)ccc23)CC1
InChIKey: IQFDCWASJWOOSB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand
Measurement: IC50 = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 478.13, ALogP 5.69, HBA 5, HBD 0, PSA 26.79, QED 0.5
Compound (SMILES): O=C1N(CCCCN2CCN(c3csc4ccccc34)CC2)CSC12CCCC2
InChIKey: RZEWAVWSTBUNFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 429.66, ALogP 4.65, HBA 5, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): O=C1N(CCCCN2CCN(c3cn(-c4ccc(F)cc4)c4ccccc34)CC2)CSC12CCCCC2
InChIKey: CSGPIHKZIYRGPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand
Measurement: IC50 = 9030 nM (pChEMBL 5.039999961853027)
Descriptors: MW 520.72, ALogP 5.91, HBA 5, HBD 0, PSA 31.72, QED 0.36
Compound (SMILES): O=C1N(CCCCN2CCN(c3nsc4ccccc34)CC2)CSC12Cc1ccccc1C2
InChIKey: KNKQFICBNCXQPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 478.69, ALogP 4.27, HBA 6, HBD 0, PSA 39.68, QED 0.5
Compound (SMILES): CC1(C)SCN(CCCCN2CCN(c3nsc4ccccc34)CC2)C1=O
InChIKey: XDZLVBHRWNCMQE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 404.61, ALogP 3.51, HBA 6, HBD 0, PSA 39.68, QED 0.69
Compound (SMILES): NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)C2CCCCC2)CC1
InChIKey: GGSMNICSNHFDOA-KXIUCKCTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin was determined
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 364.53, ALogP 1.52, HBA 4, HBD 3, PSA 101.45, QED 0.69
Compound (SMILES): O=C(NCCC1Cc2cccc3cccc1c23)C1CC1
InChIKey: OYOURDQSRSUBBL-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity for melatonin receptor type 1B, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 265.36, ALogP 3.4, HBA 1, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): CCC(=O)NCCC1Cc2cccc3cccc1c23
InChIKey: GVRNXAIGBGHIGO-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity for melatonin receptor type 1B, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 253.34, ALogP 3.4, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): CC(C)(O)C1SCN(CCCCN2CCN(c3nsc4ccccc34)CC2)C1=O
InChIKey: XKVRLBCGIKZDIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 434.63, ALogP 2.87, HBA 7, HBD 1, PSA 59.91, QED 0.68
Compound (SMILES): CC(=O)NCCC1Cc2cccc3cccc1c23
InChIKey: MKXJFIHECBDMDM-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity for melatonin receptor type 1B, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 3.83 nM (pChEMBL 8.420000076293945)
Descriptors: MW 239.32, ALogP 3.01, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): O=C(O)CCCCO/N=C(\c1ccnnc1)c1cccc(C(F)(F)F)c1
InChIKey: KVCMNPAKNPBUOU-KQWNVCNZSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: TXA2 synthetase inhibition measured by the inhibition of TXB2 formation by human gel-filtered platelets incubated with [14C]arachidonic acid
Measurement: IC50 = 6633 nM (pChEMBL 5.179999828338623)
Descriptors: MW 367.33, ALogP 3.52, HBA 5, HBD 1, PSA 84.67, QED 0.44
Compound (SMILES): O=C(O)CCCCO/N=C(/c1ccnnc1)c1cccc(C(F)(F)F)c1
InChIKey: KVCMNPAKNPBUOU-XQNSMLJCSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: TXA2 synthetase inhibition measured by the inhibition of TXB2 formation by human gel-filtered platelets incubated with [14C]arachidonic acid
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 367.33, ALogP 3.52, HBA 5, HBD 1, PSA 84.67, QED 0.44
Compound (SMILES): CCCC(=O)NCCC1Cc2cccc3ccc(OC)c1c23
InChIKey: MKSAHXNIYUYOHR-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity for melatonin receptor type 1B, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 297.4, ALogP 3.79, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): CCC(=O)NCCC1Cc2cccc3ccc(OC)c1c23
InChIKey: LSRNTGXPVWSDCK-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity for melatonin receptor type 1B, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 283.37, ALogP 3.4, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): O=C(O)CCCCO/N=C(\c1cccc(C(F)(F)F)c1)c1cccnn1
InChIKey: DIPABBKYVMJJAH-XQNSMLJCSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: TXA2 synthetase inhibition measured by the inhibition of TXB2 formation by human gel-filtered platelets incubated with [14C]arachidonic acid
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.33, ALogP 3.52, HBA 5, HBD 1, PSA 84.67, QED 0.44
Compound (SMILES): O=C1C(CC(F)(F)F)SCN1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: UCUYUQLHQLTCSM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 458.58, ALogP 4.05, HBA 6, HBD 0, PSA 39.68, QED 0.59
Compound (SMILES): CC1(C)SC(C)(C)N(CCCCN2CCN(c3nsc4ccccc34)CC2)C1=O
InChIKey: LOXKOPAIKBYSPS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 432.66, ALogP 4.29, HBA 6, HBD 0, PSA 39.68, QED 0.64
Compound (SMILES): CC1SC(C)(C)C(=O)N1CCCCN1CCN(c2nsc3cc(Cl)ccc23)CC1
InChIKey: JLTMLNZUNUBPBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 453.08, ALogP 4.55, HBA 6, HBD 0, PSA 39.68, QED 0.6
Compound (SMILES): Cc1cccc(N2CCN(CCCCN3CSCC3=O)CC2)c1C
InChIKey: NDHQLVTVKGJPKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 347.53, ALogP 2.74, HBA 4, HBD 0, PSA 26.79, QED 0.74
Compound (SMILES): Cc1cccc(N2CCN(CCCCN3CSC(C)(C)C3=O)CC2)c1
InChIKey: SKMMUQAPKODBNV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 361.56, ALogP 3.21, HBA 4, HBD 0, PSA 26.79, QED 0.73
Compound (SMILES): CCCC(=O)NCCC1Cc2cccc3cccc1c23
InChIKey: KAKINKLEWJJUFS-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity for melatonin receptor type 1B, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 267.37, ALogP 3.79, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)COc4ccccc4)c3Cl)cccn2c1Br
InChIKey: YPYSKXJQYNLKAJ-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Concentration required to inhibit specific binding of [3H]BK at 1.2 nM to A-431 cells (human epidermoid carcinoma) which express Bradykinin receptor B2 by 50%.
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 606.3, ALogP 5.45, HBA 6, HBD 1, PSA 85.17, QED 0.27
Compound (SMILES): Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)CCc4ccccc4)c3Cl)cccn2c1Br
InChIKey: HIZNOBLLOMVFHX-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Concentration required to inhibit specific binding of [3H]BK at 1.2 nM to A-431 cells (human epidermoid carcinoma) which express Bradykinin receptor B2 by 50%.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 604.33, ALogP 6, HBA 5, HBD 1, PSA 75.94, QED 0.25
Compound (SMILES): COc1ccc2cccc3c2c1C(CCNC(=O)C1CC1)C3
InChIKey: UKWQDLKGTSPOIS-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity for melatonin receptor type 1B, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 295.38, ALogP 3.4, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4c[nH]cn4)nc32)[C@H](O)[C@@H]1O
InChIKey: NANAINBLSKKKCP-YRIIQKNPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Ex vivo inhibition of guinea pig ileum twitch via Adenosine A1 receptor.
Measurement: Ki = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 597.68, ALogP 2.2, HBA 11, HBD 6, PSA 175.13, QED 0.13
Compound (SMILES): Oc1nc2cc(Cl)ccc2c(O)c1-c1ccc(Oc2ccccc2)cc1
InChIKey: PDJGPBAMXFVBLT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 363.8, ALogP 5.76, HBA 4, HBD 2, PSA 62.58, QED 0.49
Compound (SMILES): CCn1nc(-c2cccnc2)c2ccccc2c1=O
InChIKey: SSNUPBSCHCYXHG-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Tested in vitro against TXA2 synthetase inhibitory activity in human platelet
Measurement: IC50 = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 251.29, ALogP 2.48, HBA 4, HBD 0, PSA 47.78, QED 0.7
Compound (SMILES): CC1SCN(CCCCN2CCN(c3nsc4ccccc34)CC2)C1=O
InChIKey: QMGPSYFJSYOZRC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 390.58, ALogP 3.12, HBA 6, HBD 0, PSA 39.68, QED 0.71
Compound (SMILES): Cc1cccc(N2CCN(CCCCN3C(=O)C(C)(C)SC3(C)C)CC2)c1
InChIKey: NXIBWRISYQVGKI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 389.61, ALogP 3.99, HBA 4, HBD 0, PSA 26.79, QED 0.69
Compound (SMILES): O=C([O-])c1ccc2c(c1)CC(CNS(=O)(=O)c1ccc(Cl)cc1)C2.[Na+]
InChIKey: DFLXRSPUHYIQCD-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 antagonistic activity on U-46619 (0.1 uM) induced contraction of rat aorta
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 365.84, ALogP 2.73, HBA 3, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): Clc1cc(Cl)c2c(c1)CC1(CC2)CN=CN1
InChIKey: JVXCQBZATLABHQ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19328
Assay: Binding affinity towards Alpha-2B adrenergic receptor in neonatal rat lung using [3H]-RX-821002 as radioligand
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 255.15, ALogP 2.85, HBA 2, HBD 1, PSA 24.39, QED 0.76
Compound (SMILES): O=C(O)CCCCCO/N=C(/c1ccccc1)c1ccncn1
InChIKey: SGRLAPQXGWRRMC-JZJYNLBNSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: TXA2 synthetase inhibition measured by the inhibition of TXB2 formation by human gel-filtered platelets incubated with [14C]arachidonic acid
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.36, ALogP 2.89, HBA 5, HBD 1, PSA 84.67, QED 0.44
Compound (SMILES): O=C(O)CCCCCO/N=C(/c1ccnnc1)c1cccc(C(F)(F)F)c1
InChIKey: ATVVPDIARSXVPM-JJIBRWJFSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: TXA2 synthetase inhibition measured by the inhibition of TXB2 formation by human gel-filtered platelets incubated with [14C]arachidonic acid
Measurement: IC50 = 693 nM (pChEMBL 6.159999847412109)
Descriptors: MW 381.35, ALogP 3.91, HBA 5, HBD 1, PSA 84.67, QED 0.4
Compound (SMILES): Cc1cccc(N2CCN(CCCCN3C(=O)CSC3(C)C)CC2)c1
InChIKey: HQOFCIQVUAGMFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 361.56, ALogP 3.21, HBA 4, HBD 0, PSA 26.79, QED 0.73
Compound (SMILES): Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)CN(C)C)c3Cl)cccn2c1Br
InChIKey: YLNASYHTPOFYSX-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Concentration required to inhibit specific binding of [3H]BK at 1.2 nM to A-431 cells (human epidermoid carcinoma) which express Bradykinin receptor B2 by 50%.
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 557.28, ALogP 3.93, HBA 6, HBD 1, PSA 79.18, QED 0.45
Compound (SMILES): O=C([O-])Cc1ccc2c(c1)CC(CNS(=O)(=O)c1cccnc1)C2.[Na+]
InChIKey: QMAJKOOIZCEZJY-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 antagonistic activity on U-46619 (0.1 uM) induced contraction of rat aorta
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 346.41, ALogP 1.4, HBA 4, HBD 2, PSA 96.36, QED 0.82
Compound (SMILES): O=C([O-])Cc1ccc2c(c1)CC(CCNS(=O)(=O)c1ccc(Cl)cc1)C2.[Na+]
InChIKey: LHKURPBPPIVWQA-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 antagonistic activity on U-46619 (0.1 uM) induced contraction of rat aorta
Measurement: IC50 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 393.89, ALogP 3.05, HBA 3, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): O=C(NCC1Cc2cccc3cccc1c23)C1CC1
InChIKey: DWNXAHDCKSGQEP-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity for melatonin receptor type 1B, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 251.33, ALogP 3.01, HBA 1, HBD 1, PSA 29.1, QED 0.89