lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC[C@@H]1COc2c(cccc2N2CCNCC2)O1
InChIKey: BOXCVCJOJXRNFC-SNVBAGLBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro displacement of [3H]spiperone from Dopamine receptor D2 binding site in rat striatum.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 250.3, ALogP 0.23, HBA 5, HBD 2, PSA 53.96, QED 0.79
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: JIFUZIJTCAAWNY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine Receptor D4 was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 383.92, ALogP 3.44, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: HBHUBMJSJZYOOE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine Receptor D4 was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 477.03, ALogP 2.3, HBA 5, HBD 0, PSA 64.17, QED 0.64
Compound (SMILES): COc1cccc2c1CCN2C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: GLQGPKHLGDLFOL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine Receptor D4 was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 6392 nM (pChEMBL 5.190000057220459)
Descriptors: MW 399.92, ALogP 3.06, HBA 4, HBD 0, PSA 36.02, QED 0.77
Compound (SMILES): O=C(NCc1ccc(F)cc1F)N1CCC(Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)CC1
InChIKey: GBXKZKZCOVJXRA-MHZLTWQESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro agonistic activity assessed by measurement of cAMP accumulation level in CHO cells expressing human beta1-AR receptor
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 554.64, ALogP 4.03, HBA 6, HBD 5, PSA 106.09, QED 0.22
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WZWKDTGOMQYSNZ-GTKRZRNESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Concentration required to inhibit 50% of specific binding to Cholecystokinin type B receptor in guinea pig cortex using [125I]Bolton-Hunter CCK-8
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 888.98, ALogP 3.51, HBA 8, HBD 9, PSA 282.22, QED 0.05
Compound (SMILES): CC(C)NC(=O)N1CCC(Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)CC1
InChIKey: SNGZVYWWNAMYLG-DEOSSOPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro agonistic activity assessed by measurement of cAMP accumulation level in CHO cells expressing human beta1-AR receptor
Measurement: EC50 = 943 nM (pChEMBL 6.03000020980835)
Descriptors: MW 470.61, ALogP 2.96, HBA 6, HBD 5, PSA 106.09, QED 0.32
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VIQURDAREXEADC-ZYADHFCISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Concentration required to inhibit 50% of specific binding to Cholecystokinin type B receptor in guinea pig cortex using [125I]Bolton-Hunter CCK-8
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 840, ALogP 3.48, HBA 7, HBD 9, PSA 256.95, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: XFWHGYUORWRMIN-BBACVFHCSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Concentration required to inhibit 50% of specific binding to Cholecystokinin type B receptor in guinea pig cortex using [125I]Bolton-Hunter CCK-8
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 782.9, ALogP 2.51, HBA 7, HBD 8, PSA 244.92, QED 0.06
Compound (SMILES): CNC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PUGSCDLBNCCGQV-CUPIEXAXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Concentration required to inhibit 50% of specific binding to Cholecystokinin type B receptor in guinea pig cortex using [125I]Bolton-Hunter CCK-8
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 797.91, ALogP 2.31, HBA 7, HBD 9, PSA 256.95, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(N)=O
InChIKey: GFOJSWCCTWFSJD-DCAQKATOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of 125[I] Fibrinogen binding to isolated purified human fibrinogen receptor
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 474.48, ALogP -5.42, HBA 8, HBD 9, PSA 281.42, QED 0.06
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Nc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: FUHLCEBYHDWRHI-GTKRZRNESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Concentration required to inhibit 50% of specific binding to Cholecystokinin type B receptor in guinea pig cortex using [125I]Bolton-Hunter CCK-8
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 859.99, ALogP 4.2, HBA 7, HBD 9, PSA 256.95, QED 0.05
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Oc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WDIILVQZSNWWBM-GTKRZRNESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Concentration required to inhibit 50% of specific binding to Cholecystokinin type B receptor in guinea pig cortex using [125I]Bolton-Hunter CCK-8
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 860.97, ALogP 4.17, HBA 8, HBD 8, PSA 254.15, QED 0.05
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CWCGENAXXREFHW-GTKRZRNESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Concentration required to inhibit 50% of specific binding to Cholecystokinin type B receptor in guinea pig cortex using [125I]Bolton-Hunter CCK-8
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 844.97, ALogP 3.81, HBA 7, HBD 8, PSA 244.92, QED 0.05
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(F)(F)F)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GKKCSRUSTYGKFF-YRCZKMHPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Concentration required to inhibit 50% of specific binding to Cholecystokinin type B receptor in guinea pig cortex using [125I]Bolton-Hunter CCK-8
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 836.87, ALogP 3.06, HBA 7, HBD 8, PSA 244.92, QED 0.06
Compound (SMILES): c1ccc(-n2cc3c(n2)c(NC2CCCCC2)nc2ccccc23)cc1
InChIKey: WNXQEGFQSVSQOB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-CGS- 21680 binding at Adenosine A2A receptor in bovine striatal membranes.
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 342.45, ALogP 5.32, HBA 4, HBD 1, PSA 42.74, QED 0.55
Compound (SMILES): CSc1ccc2c(c1)CCN2C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: IKNJXDNJONONKL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine Receptor D4 was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 415.99, ALogP 3.77, HBA 4, HBD 0, PSA 26.79, QED 0.69
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCCCC(=O)O
InChIKey: WWTCDGULAKAMHM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Dihydrofolate reductase of Escherichia coli
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 390.44, ALogP 2.27, HBA 8, HBD 3, PSA 142.81, QED 0.49
Compound (SMILES): CCN(CC)C(=O)N1CCC(Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)CC1
InChIKey: BSOKXUINEVUBBK-VWLOTQADSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro agonistic activity assessed by measurement of cAMP accumulation level in CHO cells expressing human beta1-AR receptor
Measurement: EC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 484.64, ALogP 3.3, HBA 6, HBD 4, PSA 97.3, QED 0.35
Compound (SMILES): CCS(=O)(=O)Nc1ccc(C/N=C(\S)NCC(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)cc1
InChIKey: MPBWGJRKSGZDLO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of capsaicin-induced [Ca2+] uptake by Rat Vanilloid receptor 1 (VR1) expressing CHO cells
Measurement: Ki = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 533.76, ALogP 4.89, HBA 5, HBD 3, PSA 96.86, QED 0.17
Compound (SMILES): Nc1nc2ccccc2c2cn(-c3ccc(Cl)cc3)nc12
InChIKey: NLQSUGLAMHEOIM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-CGS- 21680 binding at Adenosine A2A receptor in bovine striatal membranes.
Measurement: Ki = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 294.75, ALogP 3.81, HBA 4, HBD 1, PSA 56.73, QED 0.58
Compound (SMILES): Cc1ccc(-n2cc3c(n2)c(NC2CCCCC2)nc2ccccc23)cc1
InChIKey: RBVLORZGYJPWJV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 356.47, ALogP 5.63, HBA 4, HBD 1, PSA 42.74, QED 0.52
Compound (SMILES): O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N1CCc2ccc([N+](=O)[O-])cc21
InChIKey: GMYMGBFWJJHMIQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine Receptor D4 was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 414.89, ALogP 2.96, HBA 5, HBD 0, PSA 69.93, QED 0.56
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(C/N=C(\S)NCC(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)cc1
InChIKey: MTTYWYUZNBELQB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of capsaicin-induced [Ca2+] uptake by Rat Vanilloid receptor 1 (VR1) expressing CHO cells
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 547.79, ALogP 5.28, HBA 5, HBD 3, PSA 96.86, QED 0.15
Compound (SMILES): Oc1nc2ccc(Cl)cc2c2cn(-c3ccccc3)nc12
InChIKey: FPPNVIGLHYPKSL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 44.1 nM (pChEMBL 7.360000133514404)
Descriptors: MW 295.73, ALogP 3.93, HBA 4, HBD 1, PSA 50.94, QED 0.58
Compound (SMILES): Cc1ccccc1-n1cc2c(n1)c(O)nc1ccccc12
InChIKey: FAHNTKAJBJABFA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 79.2 nM (pChEMBL 7.099999904632568)
Descriptors: MW 275.31, ALogP 3.59, HBA 4, HBD 1, PSA 50.94, QED 0.58
Compound (SMILES): Clc1ccc2nc(NC3CCCCC3)c3nn(-c4ccccc4)cc3c2c1
InChIKey: JQFIOCXMMMPKNZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-CGS- 21680 binding at Adenosine A2A receptor in bovine striatal membranes.
Measurement: Ki = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 376.89, ALogP 5.97, HBA 4, HBD 1, PSA 42.74, QED 0.48
Compound (SMILES): Cn1c(=O)c2nc(C3CCCCC3)[nH]c2n(C)c1=O
InChIKey: RGTYBXHIGUWDRB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of 1 nM [3H]- N6 -(phenylisopropyl) adenosine binding to Adenosine A1 receptor in rat fat cell membrane
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 262.31, ALogP 1.01, HBA 5, HBD 1, PSA 72.68, QED 0.83
Compound (SMILES): Clc1ccc(-n2cc3c(n2)c(NC2CCCCC2)nc2ccccc23)cc1
InChIKey: UTPDFCMPLJDLGN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 56.5 nM (pChEMBL 7.25)
Descriptors: MW 376.89, ALogP 5.97, HBA 4, HBD 1, PSA 42.74, QED 0.48
Compound (SMILES): Fc1cccc(-n2cc3c(n2)c(NC2CCCCC2)nc2ccccc23)c1
InChIKey: JDAANLOCFREMRX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-CGS- 21680 binding at Adenosine A2A receptor in bovine striatal membranes.
Measurement: Ki = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 360.44, ALogP 5.46, HBA 4, HBD 1, PSA 42.74, QED 0.53
Compound (SMILES): Cc1cccc(-n2cc3c(n2)c(NC2CCCCC2)nc2ccccc23)c1
InChIKey: IQHJLENLTHRSPD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-CGS- 21680 binding at Adenosine A2A receptor in bovine striatal membranes.
Measurement: Ki = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 356.47, ALogP 5.63, HBA 4, HBD 1, PSA 42.74, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2ccco2)CC1
InChIKey: PVJYNFRNHSYBAL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro displacement of [3H]spiperone from Dopamine receptor D2 binding site in rat striatum.
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 329.4, ALogP 1.84, HBA 5, HBD 1, PSA 57.95, QED 0.88
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2ccccc2c2cn(-c3ccccc3)nc12
InChIKey: CDNARFKYCLHRDR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 378.44, ALogP 4.75, HBA 4, HBD 1, PSA 59.81, QED 0.49
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: WZHKXNSOCOQYQX-FUAFALNISA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity for human growth hormone GH secretagogue (hGHsr) receptor
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 873.03, ALogP 1.03, HBA 9, HBD 11, PSA 300.89, QED 0.04
Compound (SMILES): O=C(NCc1ccccc1F)N1CCC(Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)CC1
InChIKey: MDBBJZJBBPQWBV-MHZLTWQESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro agonistic activity assessed by measurement of cAMP accumulation level in CHO cells expressing human beta1-AR receptor
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 536.65, ALogP 3.89, HBA 6, HBD 5, PSA 106.09, QED 0.23
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)N1CCC(Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)CC1
InChIKey: DRANMSMNTPFXTF-MHZLTWQESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro agonistic activity assessed by measurement of cAMP accumulation level in CHO cells expressing human beta1-AR receptor
Measurement: EC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 587.55, ALogP 5.06, HBA 6, HBD 5, PSA 106.09, QED 0.19
Compound (SMILES): Cc1ccc(-c2c(C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n(C)c(=O)c3ncccc23)cc1
InChIKey: GIAQQXUCTFYCHO-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-BH-Substance P binding to tachykinin receptor 1 in human IM-9 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 533.47, ALogP 6.22, HBA 4, HBD 0, PSA 55.2, QED 0.29
Compound (SMILES): Oc1c(-c2ccsc2)cnc2c(-c3cccnc3)cnn12
InChIKey: XMFGONLMCDOHHL-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P23576
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-2-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 315 nM (pChEMBL 6.5)
Descriptors: MW 294.34, ALogP 3.23, HBA 6, HBD 1, PSA 63.31, QED 0.62
Compound (SMILES): COC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: XYVMADLAVILVLD-CUPIEXAXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Concentration required to inhibit 50% of specific binding to Cholecystokinin type B receptor in guinea pig cortex using [125I]Bolton-Hunter CCK-8
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 798.9, ALogP 2.73, HBA 8, HBD 8, PSA 254.15, QED 0.06
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: FNPYKAXPXOTPIV-YKKXUYLKSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Concentration required to inhibit 50% of specific binding to Cholecystokinin type B receptor in guinea pig cortex using [125I]Bolton-Hunter CCK-8
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 875, ALogP 4.31, HBA 8, HBD 8, PSA 254.15, QED 0.05
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CITGVGHWOPZVLZ-BQYLNSIHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Concentration required to inhibit 50% of specific binding to Cholecystokinin type B receptor in guinea pig cortex using [125I]Bolton-Hunter CCK-8
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 839.01, ALogP 3.93, HBA 7, HBD 8, PSA 244.92, QED 0.06
Compound (SMILES): c1ccc(-n2cc3c(n2)c(NC2CCCC2)nc2ccccc23)cc1
InChIKey: GUVZSNZDGRSOLX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-CGS- 21680 binding at Adenosine A2A receptor in bovine striatal membranes.
Measurement: Ki = 849 nM (pChEMBL 6.070000171661377)
Descriptors: MW 328.42, ALogP 4.93, HBA 4, HBD 1, PSA 42.74, QED 0.58
Compound (SMILES): CC(C1=C(O)C(CCc2ccccc2)(C(=O)NC(C)(C)C)OC1=O)c1ccccc1
InChIKey: VMPXKFBRICFDMH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Evaluated for inhibition of Protease from the crude plate mixture
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 407.51, ALogP 4.45, HBA 4, HBD 2, PSA 75.63, QED 0.69
Compound (SMILES): CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: ADFMQQPPBWQBPO-HUBLWGQQSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 486.53, ALogP -3.75, HBA 7, HBD 8, PSA 261.19, QED 0.06
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NUNDDHURULOMKG-BBACVFHCSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Concentration required to inhibit 50% of specific binding to Cholecystokinin type B receptor in guinea pig cortex using [125I]Bolton-Hunter CCK-8
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 840.94, ALogP 2.36, HBA 8, HBD 9, PSA 282.22, QED 0.05
Compound (SMILES): Cc1ccccc1-n1cc2c(n1)c(NC1CCCC1)nc1ccccc12
InChIKey: YXHTYDSOIVPINR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-CGS- 21680 binding at Adenosine A2A receptor in bovine striatal membranes.
Measurement: Ki = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 342.45, ALogP 5.24, HBA 4, HBD 1, PSA 42.74, QED 0.55
Compound (SMILES): CCCN1CCc2cc(N)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: GBWRVNBURCRHGS-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat brain corpus striatum membrane
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 310.4, ALogP 3.21, HBA 4, HBD 3, PSA 69.72, QED 0.59
Compound (SMILES): Cc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)Nc3onc(C)c3C)cc2)o1
InChIKey: JEXRIQLOSWSORT-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of Human Endothelin B receptor expressed in CHO Cells.
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 409.47, ALogP 4.72, HBA 6, HBD 1, PSA 98.23, QED 0.51
Compound (SMILES): Cc1ccc(CC(CN/C(S)=N/Cc2ccc(NC(=O)C(C)C)cc2)COC(=O)C(C)(C)C)cc1C
InChIKey: OFEPAITYEMBORC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro [Ca2+] influx relative to capsaicin by Rat Vanilloid receptor (VR1) expressing CHO cells
Measurement: EC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 511.73, ALogP 5.72, HBA 4, HBD 3, PSA 79.79, QED 0.16
Compound (SMILES): CC(=O)Nc1ccc(C/N=C(\S)NCC(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)cc1
InChIKey: XSCMWJRPAXZEEQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro [Ca2+] influx relative to capsaicin by Rat Vanilloid receptor (VR1) expressing CHO cells
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 483.68, ALogP 5.09, HBA 4, HBD 3, PSA 79.79, QED 0.2
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2ccncc2)CC1
InChIKey: IQYRBWJVVBVMOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 340.43, ALogP 1.64, HBA 5, HBD 1, PSA 57.7, QED 0.87
Compound (SMILES): Cc1ccc(CC(CN/C(S)=N/Cc2ccc(NS(C)(=O)=O)cc2)COC(=O)c2ccccc2)cc1C
InChIKey: OAABLIMKKHORTI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro [Ca2+] influx relative to capsaicin by Rat Vanilloid receptor (VR1) expressing CHO cells
Measurement: EC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 539.72, ALogP 4.77, HBA 5, HBD 3, PSA 96.86, QED 0.14
Compound (SMILES): O=C1c2c(O)cccc2C(Sc2ccccc2O)c2cccc(O)c21
InChIKey: MPUJRKQDDPBUEF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Mus musculus
UniProt: P39655
Assay: Tested for inhibition of 12-LO (12-lipoxygenase) as an inhibitor of 12(S)-HETE biosynthesis in mouse epidermal homogenates
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 350.4, ALogP 4.23, HBA 5, HBD 3, PSA 77.76, QED 0.64
Compound (SMILES): Cc1nc(-c2ccc(-c3ccccc3S(=O)(=O)Nc3onc(C)c3C)cc2)oc1C
InChIKey: OJUNZBGNMUTVGC-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of Human Endothelin B receptor expressed in CHO Cells.
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 423.49, ALogP 5.03, HBA 6, HBD 1, PSA 98.23, QED 0.48
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)O)n2c(C)ccc2C)cc1
InChIKey: BZNSKKDWJQESLV-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Maximal reporter activity against human Peroxisome proliferator activated receptor gamma Gal4 chimeric in transiently transfected CV-1 cells by functional assay.
Measurement: EC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 444.53, ALogP 5.56, HBA 5, HBD 1, PSA 77.49, QED 0.37
Compound (SMILES): Cc1ccc(CC(CN/C(S)=N/Cc2cccc(NS(C)(=O)=O)c2)COC(=O)C(C)(C)C)cc1C
InChIKey: OKJQLECUHBSVHS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro [Ca2+] influx relative to capsaicin by Rat Vanilloid receptor (VR1) expressing CHO cells
Measurement: EC50 = 990 nM (pChEMBL 6)
Descriptors: MW 519.73, ALogP 4.5, HBA 5, HBD 3, PSA 96.86, QED 0.19
Compound (SMILES): Fc1cccc(-n2cc3c(n2)c(NC2CCCC2)nc2ccccc23)c1
InChIKey: UPWBBBQTTVWBOF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-CGS- 21680 binding at Adenosine A2A receptor in bovine striatal membranes.
Measurement: Ki = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 346.41, ALogP 5.07, HBA 4, HBD 1, PSA 42.74, QED 0.56
Compound (SMILES): CCCN1CCc2cc(F)cc3c2[C@H]1Cc1ccc2c(c1-3)OCO2
InChIKey: QLNBXWPJNSJICB-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat brain corpus striatum membrane
Measurement: IC50 = 97.6 nM (pChEMBL 7.010000228881836)
Descriptors: MW 325.38, ALogP 4.09, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): NCc1cccc(NC(=O)CN2CCCCC(NC(=O)c3ccc(-c4ccccc4)cc3)C2=O)c1
InChIKey: SQJJYHFSTOCHPK-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Compound was tested for inhibition of human plasmin
Measurement: IC50 > 130 nM (pChEMBL 6.886000156402588)
Descriptors: MW 470.57, ALogP 3.56, HBA 4, HBD 3, PSA 104.53, QED 0.49
Compound (SMILES): Oc1c(-c2ccsc2)cnc2c(-c3cccc(C(F)(F)F)c3)cnn12
InChIKey: PEJYYKCLGNUTMG-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P23576
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-2-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 361.35, ALogP 4.85, HBA 5, HBD 1, PSA 50.42, QED 0.56
Compound (SMILES): Cc1cccc(-n2cc3c(n2)c(NC2CCCC2)nc2ccccc23)c1
InChIKey: IYHWVIKQMKGZOE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-CGS- 21680 binding at Adenosine A2A receptor in bovine striatal membranes.
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 342.45, ALogP 5.24, HBA 4, HBD 1, PSA 42.74, QED 0.55
Compound (SMILES): Oc1c(-c2ccsc2)cnc2c(-c3ccsc3)cnn12
InChIKey: YMMHTJXRNKRNHM-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P23576
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-2-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 299.38, ALogP 3.89, HBA 6, HBD 1, PSA 50.42, QED 0.61
Compound (SMILES): COC(=O)[C@H](Cc1ccc(C#Cc2ccccc2)cc1)NC(=O)C[C@H]1CCCN(C(=N)N)C1
InChIKey: MRNGXYMKYHNMLV-PKTZIBPZSA-N
Target: Interleukin-2 receptor subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: P01590
Assay: Effective concentration required against phosphorylation of Mammary gland factor/STAT5
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 446.55, ALogP 2.28, HBA 4, HBD 3, PSA 108.51, QED 0.27
Compound (SMILES): NCc1cccc(NC(=O)CN2CCCCC(NC(=O)CC(c3ccccc3)c3ccccc3)C2=O)c1
InChIKey: XLHDYTQMNPVLMS-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Compound was tested for inhibition of human plasmin
Measurement: IC50 > 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 498.63, ALogP 3.8, HBA 4, HBD 3, PSA 104.53, QED 0.42
Compound (SMILES): Cc1cccc(-n2cc3c(n2)c(N)nc2ccccc23)c1
InChIKey: NJFGXLMDWIXVEW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-CGS- 21680 binding at Adenosine A2A receptor in bovine striatal membranes.
Measurement: Ki = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 274.33, ALogP 3.46, HBA 4, HBD 1, PSA 56.73, QED 0.58
Compound (SMILES): Cc1ccccc1-n1cc2c(n1)c(N)nc1ccccc12
InChIKey: AHOSTJOZMPTPLO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-CGS- 21680 binding at Adenosine A2A receptor in bovine striatal membranes.
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 274.33, ALogP 3.46, HBA 4, HBD 1, PSA 56.73, QED 0.58
Compound (SMILES): CC(C)(C)C(=O)OCC(C/N=C(\S)NCc1ccc(NS(C)(=O)=O)cc1)Cc1ccc(C(C)(C)C)cc1
InChIKey: LRMVHBKSTFKTLA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of capsaicin-induced [Ca2+] uptake by Rat Vanilloid receptor 1 (VR1) expressing CHO cells
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 547.79, ALogP 5.18, HBA 5, HBD 3, PSA 96.86, QED 0.16
Compound (SMILES): Cc1ccc(CC(CN/C(S)=N/Cc2ccc(CNS(C)(=O)=O)cc2)COC(=O)C(C)(C)C)cc1C
InChIKey: KCKPPZGMDMBRQY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro [Ca2+] influx relative to capsaicin by Rat Vanilloid receptor (VR1) expressing CHO cells
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 533.76, ALogP 4.18, HBA 5, HBD 3, PSA 96.86, QED 0.17
Compound (SMILES): c1ccc(CNc2nc3ccccc3c3cn(-c4ccccc4)nc23)cc1
InChIKey: FDAGQFXWOKXHTR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-CGS- 21680 binding at Adenosine A2A receptor in bovine striatal membranes.
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 350.43, ALogP 5.19, HBA 4, HBD 1, PSA 42.74, QED 0.49
Compound (SMILES): COc1cc(OC)cc(-c2ccc(C(C)C(=O)O)cc2F)c1
InChIKey: VOVMHYNMHACKON-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 2 (COX-2) in human
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 304.32, ALogP 3.7, HBA 3, HBD 1, PSA 55.76, QED 0.91
Compound (SMILES): Cc1ccc(CN)cc1NC(=O)CN1CCCCC(NC(=O)c2ccc(-c3ccccc3)cc2)C1=O
InChIKey: BVTOALZLIBJPNB-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Compound was tested for inhibition of human plasmin
Measurement: IC50 > 450 nM (pChEMBL 6.3470001220703125)
Descriptors: MW 484.6, ALogP 3.87, HBA 4, HBD 3, PSA 104.53, QED 0.47
Compound (SMILES): Nc1ccc(SC2c3cccc(O)c3C(=O)c3c(O)cccc32)cc1
InChIKey: ADKAMMRGIBOIAN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Mus musculus
UniProt: P39655
Assay: Tested for inhibition of 12-LO (12-lipoxygenase) as an inhibitor of 12(S)-HETE biosynthesis in mouse epidermal homogenates
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.41, ALogP 4.11, HBA 5, HBD 3, PSA 83.55, QED 0.61
Compound (SMILES): COc1cc(Cl)ccc1CN1CCN(CC(=O)N2c3ccccc3C[C@H]2C)CC1
InChIKey: HMRRDGDXTNUCPS-QGZVFWFLSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards Dopamine type 4 receptor was determined by competitive displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 413.95, ALogP 3.44, HBA 4, HBD 0, PSA 36.02, QED 0.75
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: SIFJSUVNYAKESG-FOTWVXDPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Concentration required to inhibit 50% of specific binding to Cholecystokinin type B receptor in guinea pig cortex using [125I]Bolton-Hunter CCK-8
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 919.09, ALogP 4.93, HBA 8, HBD 8, PSA 254.15, QED 0.05
Compound (SMILES): CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IHBIJADDDDFNAJ-BBACVFHCSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Concentration required to inhibit 50% of specific binding to Cholecystokinin type B receptor in guinea pig cortex using [125I]Bolton-Hunter CCK-8
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 796.93, ALogP 2.9, HBA 7, HBD 8, PSA 244.92, QED 0.06
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OHDXPYVPMSQWLS-ZYADHFCISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Concentration required to inhibit 50% of specific binding to Cholecystokinin type B receptor in guinea pig cortex using [125I]Bolton-Hunter CCK-8
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 826.95, ALogP 3.51, HBA 8, HBD 8, PSA 254.15, QED 0.06
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZTESUZUASFFSGQ-BQYLNSIHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Concentration required to inhibit 50% of specific binding to Cholecystokinin type B receptor in guinea pig cortex using [125I]Bolton-Hunter CCK-8
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 840.98, ALogP 3.76, HBA 8, HBD 8, PSA 254.15, QED 0.05
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GJPJKRUMWUUTLI-YKKXUYLKSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Concentration required to inhibit 50% of specific binding to Cholecystokinin type B receptor in guinea pig cortex using [125I]Bolton-Hunter CCK-8
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 859, ALogP 3.74, HBA 7, HBD 8, PSA 244.92, QED 0.05
Compound (SMILES): Nc1nc2ccc(Cl)cc2c2cn(-c3ccccc3)nc12
InChIKey: BOZNYPXCUUMRPN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-CGS- 21680 binding at Adenosine A2A receptor in bovine striatal membranes.
Measurement: Ki = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 294.75, ALogP 3.81, HBA 4, HBD 1, PSA 56.73, QED 0.58
Compound (SMILES): CCOc1cccc(-c2ccc(C(C)C(=O)O)cc2F)c1
InChIKey: VFQGGPSTVKFAKV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 2 (COX-2) in human
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 288.32, ALogP 4.08, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): O=C(NCc1cc(F)ccc1F)N1CCC(Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)CC1
InChIKey: ATODTSRMPBDUGC-MHZLTWQESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro agonistic activity assessed by measurement of cAMP accumulation level in CHO cells expressing human beta1-AR receptor
Measurement: EC50 = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 554.64, ALogP 4.03, HBA 6, HBD 5, PSA 106.09, QED 0.22
Compound (SMILES): C[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccccc2F)CC1
InChIKey: QVQNYZMNWDLQTI-QGZVFWFLSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards Dopamine type 4 receptor was determined by competitive displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 367.47, ALogP 2.92, HBA 3, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): O=C1Cc2ccccc2N1CCN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: SILRNATUEGXXED-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine D4 receptor was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 369.9, ALogP 3.05, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): Cc1ccc(-n2cc3c(n2)c(N)nc2ccccc23)cc1
InChIKey: XVEJYBYRDZTECS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 274.33, ALogP 3.46, HBA 4, HBD 1, PSA 56.73, QED 0.58
Compound (SMILES): Oc1c(-c2ccsc2)cnc2c(-c3cccc(Br)c3)cnn12
InChIKey: AMDJHJJNKSGMBL-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P23576
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-2-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 372.25, ALogP 4.59, HBA 5, HBD 1, PSA 50.42, QED 0.56
Compound (SMILES): COc1cccc(-c2cnn3c(O)c(-c4ccsc4)cnc23)c1
InChIKey: JCJJDNOHBGPHAF-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P23576
Assay: Binding affinity for recombinant rat alpha-2-beta-2-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 827 nM (pChEMBL 6.079999923706055)
Descriptors: MW 323.38, ALogP 3.84, HBA 6, HBD 1, PSA 59.65, QED 0.62
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCc2ccc(NC3CCN(C(=O)NCc4cc(F)ccc4F)CC3)cc2)ccc1O
InChIKey: YSQLDUFOARIQAL-LJAQVGFWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro agonistic activity assessed by measurement of cAMP accumulation level in CHO cells expressing human beta1-AR receptor
Measurement: EC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 617.72, ALogP 3.69, HBA 7, HBD 6, PSA 143.03, QED 0.13
Compound (SMILES): CC(C)c1cccc(-c2ccc(C(C)C(=O)O)cc2F)c1
InChIKey: JFTSEFMQALEAKR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 2 (COX-2) in human
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.35, ALogP 4.8, HBA 1, HBD 1, PSA 37.3, QED 0.88
Compound (SMILES): Cc1cc(C)cc(-c2ccc(C(C)C(=O)O)cc2F)c1
InChIKey: CSCOFCJZZSLCNM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 2 (COX-2) in human
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 272.32, ALogP 4.3, HBA 1, HBD 1, PSA 37.3, QED 0.9
Compound (SMILES): NCc1ccc(Cl)c(NC(=O)CN2CCCCC(NC(=O)c3ccc(-c4ccccc4)cc3)C2=O)c1
InChIKey: JTDHGVJBDFRZDP-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Compound was tested for inhibition of human plasmin
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 505.02, ALogP 4.22, HBA 4, HBD 3, PSA 104.53, QED 0.45
Compound (SMILES): COc1cc(CC(=O)OCC2=C[C@H]3[C@@H]4C(C)(C)[C@]4(OC(C)=O)[C@H](OC(=O)Cc4ccccc4)[C@@H](C)[C@]3(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)C2)ccc1O
InChIKey: OGRGWTXWAZBJKF-JXWJAAHMSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of [3H]- RTX binding to Vanilloid receptors from pig spinal cord
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 688.77, ALogP 3.8, HBA 11, HBD 3, PSA 165.89, QED 0.2
Compound (SMILES): O=C(CN1CCc2ccccc21)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: YYGBJEARVDBSJM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine D4 receptor was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 3854 nM (pChEMBL 5.409999847412109)
Descriptors: MW 369.9, ALogP 3.05, HBA 3, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): Oc1c(-c2ccsc2)cnc2c(-c3cccc4ccccc34)cnn12
InChIKey: INKQOPXCFMZEMI-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P23576
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-2-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.41, ALogP 4.98, HBA 5, HBD 1, PSA 50.42, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2ccncn2)CC1
InChIKey: JUASUUUSTHHWOL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro displacement of [3H]spiperone from Dopamine receptor D2 binding site in rat striatum.
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 341.42, ALogP 1.04, HBA 6, HBD 1, PSA 70.59, QED 0.85
Compound (SMILES): CCOc1cc(OCC)cc(-c2ccc(C(C)C(=O)O)cc2F)c1
InChIKey: JMBMBPHJMMOLQL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 2 (COX-2) in human
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 332.37, ALogP 4.48, HBA 3, HBD 1, PSA 55.76, QED 0.81
Compound (SMILES): CC(C)=CCCC(C)C1=C(O)C(CCc2ccccc2)(C(=O)NC(C)(C)C)OC1=O
InChIKey: JHSYOWGHTHLLSW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Evaluated for inhibition of Protease from the crude plate mixture
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 413.56, ALogP 5.02, HBA 4, HBD 2, PSA 75.63, QED 0.46
Compound (SMILES): CC(C)(C)c1ccc(CC(CN/C(S)=N/Cc2ccc(NS(C)(=O)=O)cc2)COC(=O)c2ccccc2)cc1
InChIKey: ABPFMMHICSXWDB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro [Ca2+] influx relative to capsaicin by Rat Vanilloid receptor (VR1) expressing CHO cells
Measurement: EC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 567.78, ALogP 5.45, HBA 5, HBD 3, PSA 96.86, QED 0.12
Compound (SMILES): CN1CCN(CCCNc2cc3nc(O)c(-c4c(Cl)cccc4Cl)cc3cn2)CC1
InChIKey: KISSTWCKUJFAKX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory activity against mouse PDGF beta receptor tyrosine kinase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 446.38, ALogP 4.36, HBA 6, HBD 2, PSA 64.52, QED 0.55
Compound (SMILES): CCN(CC)CCCCNc1cc2nc(O)c(-c3c(Cl)cccc3Cl)cc2cn1
InChIKey: OMTMSMIIXGDMJB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory activity against mouse PDGF beta receptor tyrosine kinase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 433.38, ALogP 5.84, HBA 5, HBD 2, PSA 61.28, QED 0.42
Compound (SMILES): COc1ccc(OC)c(CCc2csc3nc(N)nc(N)c23)c1
InChIKey: XJFDLPAAAIBWID-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase in Toxoplasma gondii.
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 330.41, ALogP 2.66, HBA 7, HBD 2, PSA 96.28, QED 0.75
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: COIBDTPFMDWIBS-ZYADHFCISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Concentration required to inhibit 50% of specific binding to Cholecystokinin type B receptor in guinea pig cortex using [125I]Bolton-Hunter CCK-8
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 824.98, ALogP 3.54, HBA 7, HBD 8, PSA 244.92, QED 0.06
Compound (SMILES): Cc1cc2cc(-c3ccc(C(C)C(=O)O)cc3)ccc2[nH]1
InChIKey: PDXDLMMRHHPKPH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 2 (COX-2) in human
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 279.34, ALogP 4.33, HBA 1, HBD 2, PSA 53.09, QED 0.75
Compound (SMILES): CCc1cccc(-c2ccc(C(C)C(=O)O)cc2)c1
InChIKey: NXNPVWSOBXWFAA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 2 (COX-2) in human
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 254.33, ALogP 4.1, HBA 1, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): CCSc1cccc(-c2ccc(C(C)C(=O)O)cc2)c1
InChIKey: QGKUCOODYMVNGO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 2 (COX-2) in human
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 286.4, ALogP 4.65, HBA 2, HBD 1, PSA 37.3, QED 0.81
Compound (SMILES): COc1ccccc1N1CCN(CC/N=C(\S)C2CCCCC2)CC1
InChIKey: MYBOXBVEOOITSF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro displacement of [3H]spiperone from Dopamine receptor D2 binding site in rat striatum.
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 361.56, ALogP 3.73, HBA 4, HBD 1, PSA 28.07, QED 0.48
Compound (SMILES): CS(=O)(=O)Nc1cc(OC[C@@H](O)CNCCc2ccc(NC3CCN(C(=O)NCc4cc(F)ccc4F)CC3)cc2)ccc1O
InChIKey: HTTMLQPEHHEAOV-SANMLTNESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro agonistic activity assessed by measurement of cAMP accumulation level in CHO cells expressing human beta1-AR receptor
Measurement: EC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 647.75, ALogP 3.4, HBA 8, HBD 6, PSA 152.26, QED 0.12
Compound (SMILES): Cn1c(=O)c2nc(C3CCCC3)[nH]c2n(C)c1=O
InChIKey: SCVHFRLUNIOSGI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity towards adenosine A1 receptor of bovine brain membrane using [3H]-CHA at 20 uM
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 248.29, ALogP 0.62, HBA 5, HBD 1, PSA 72.68, QED 0.8
Compound (SMILES): COc1ccc(-n2cc3c(n2)c(N)nc2ccccc23)cc1
InChIKey: NHWOTOQPRYZNAV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-CGS- 21680 binding at Adenosine A2A receptor in bovine striatal membranes.
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 290.33, ALogP 3.16, HBA 5, HBD 1, PSA 65.96, QED 0.62
Compound (SMILES): Cc1ccc(CC(CN/C(S)=N/Cc2ccc(NS(=O)(=O)C(C)C)cc2)COC(=O)C(C)(C)C)cc1C
InChIKey: BXIFUMIXRXHIKH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro [Ca2+] influx relative to capsaicin by Rat Vanilloid receptor (VR1) expressing CHO cells
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 547.79, ALogP 5.28, HBA 5, HBD 3, PSA 96.86, QED 0.15