lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@H]1CN1
InChIKey: OUKGIXVCYSGPFV-YHVBFONYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Tested for inhibitory activity against Cytochrome P450 17 from human testicular microsomes
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 315.5, ALogP 3.9, HBA 2, HBD 2, PSA 42.17, QED 0.57
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@H]1CN1
InChIKey: IRGXYIWQWVWOAI-WYLBFHJUSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of steroid 5-alpha-reductase type II isozyme
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 313.49, ALogP 4.11, HBA 2, HBD 1, PSA 39.01, QED 0.58
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)C1=CC[C@@H]2[C@H]1CN1
InChIKey: CAYRBKFHAOVPLM-FNMMYBPXSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Tested for inhibitory activity against Cytochrome P450 17 from human testicular microsomes
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 313.49, ALogP 3.82, HBA 2, HBD 2, PSA 42.17, QED 0.57
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4cnsn4)cc3c2OCC[C@@H]2CCCCN2)c1.O=C(O)C(F)(F)F
InChIKey: CXGGFFZXJPSPGF-FERBBOLQSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro inhibition of GnRH stimulated release of luteinizing hormone from the rat primary pituitary cells.
Measurement: IC50 = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 538.07, ALogP 5.89, HBA 8, HBD 3, PSA 109.26, QED 0.27
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4ccncn4)cc3c2OCC[C@@H]2CCCCN2)c1.O=C(O)C(F)(F)F
InChIKey: MFANLYVPLJWIPP-BDQAORGHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro inhibition of GnRH stimulated release of luteinizing hormone from the rat primary pituitary cells.
Measurement: IC50 = 96.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 532.04, ALogP 5.83, HBA 7, HBD 3, PSA 109.26, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)N2[C@@H](C(=O)NO)C(C)(C)SCC[C@H]2c2ccccc2)cc1
InChIKey: KMLOBHZAEFITDB-OALUTQOASA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrilysin (matrix metalloprotease-7).
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 450.58, ALogP 3.22, HBA 6, HBD 2, PSA 95.94, QED 0.54
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: GZWUQPQBOGLSIM-JPYSNZGSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity for Human Melanocortin 4 receptor expressed in L-cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1570.8
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](Nc2ccccc2C(=O)C2CCCCC2)C(=O)O)cc1
InChIKey: AZXMOBBALOXQIU-WJOKGBTCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: -log concentration required to induce 50% maximum lipogenic activity against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 552.67, ALogP 7.14, HBA 6, HBD 2, PSA 101.66, QED 0.18
Compound (SMILES): CN(CCOc1ccc(C[C@@H](Nc2ccccc2C(=O)C2CCCCC2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: YQSQUWWQEJSFGZ-MUUNZHRXSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: -log concentration required to induce 50% maximum lipogenic activity against Peroxisome proliferator activated receptor gamma
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 541.65, ALogP 6.21, HBA 7, HBD 2, PSA 104.9, QED 0.2
Compound (SMILES): CCO[C@H](Cc1ccc(OC/C=C/C#Cc2ccccc2)cc1)C(=O)O
InChIKey: LTZUJPUCWXJTSU-FAZYEBOESA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effective concentration for human peroxisome proliferator-activated receptor delta
Measurement: EC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 350.41, ALogP 3.71, HBA 3, HBD 1, PSA 55.76, QED 0.74
Compound (SMILES): CCO[C@H](Cc1ccc(OC/C=C/c2ccccc2)cc1)C(=O)O
InChIKey: XPIWMJMYFHUGRW-MBNRZODZSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effective concentration for human peroxisome proliferator-activated receptor delta
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 326.39, ALogP 3.81, HBA 3, HBD 1, PSA 55.76, QED 0.76
Compound (SMILES): C[C@@H]1CNC[C@H]2Cc3ccccc3N21
InChIKey: NITMFLAGDPNBNV-MWLCHTKSSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity toward 5-HT2C receptor evaluated by displacement of [3H]5-HT radioligand 
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 188.27, ALogP 1.41, HBA 2, HBD 1, PSA 15.27, QED 0.66
Compound (SMILES): COc1ccc(CN[C@H]2CO[C@@H](C(c3ccccc3)c3ccccc3)CC2O)cc1
InChIKey: KRIXHIHYAWAVJT-QNRWSGHRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat brain Serotonin transporter uptake as [3H]5-HT accumulation
Measurement: IC50 = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 403.52, ALogP 4.14, HBA 4, HBD 2, PSA 50.72, QED 0.62
Compound (SMILES): OC1C[C@H](C(c2ccccc2)c2ccccc2)OCC1NCCc1ccc(F)cc1
InChIKey: DTTQTDUZOHHUFF-DDJHWDJXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat brain Serotonin transporter uptake as [3H]5-HT accumulation
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 405.51, ALogP 4.31, HBA 3, HBD 2, PSA 41.49, QED 0.62
Compound (SMILES): OC1C[C@H](C(c2ccccc2)c2ccccc2)OC[C@@H]1NCc1ccccc1
InChIKey: XXLPQPDHXVTHMM-LIDAZEJRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat brain Serotonin transporter uptake as [3H]5-HT accumulation
Measurement: IC50 = 6120 nM (pChEMBL 5.210000038146973)
Descriptors: MW 373.5, ALogP 4.13, HBA 3, HBD 2, PSA 41.49, QED 0.68
Compound (SMILES): COc1ccc(CNC2C[C@H](C(c3ccccc3)c3ccccc3)OC[C@@H]2O)cc1
InChIKey: RUVPTFYWDPFBOR-NCPLZGKYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat brain Serotonin transporter uptake as [3H]5-HT accumulation
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 403.52, ALogP 4.14, HBA 4, HBD 2, PSA 50.72, QED 0.62
Compound (SMILES): O[C@H]1CO[C@@H](C(c2ccccc2)c2ccccc2)CC1NCc1ccccc1
InChIKey: KVFPFYVUWUNGRU-YDUIRMPASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat brain Serotonin transporter uptake as [3H]5-HT accumulation
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 373.5, ALogP 4.13, HBA 3, HBD 2, PSA 41.49, QED 0.68
Compound (SMILES): OC1C[C@@H](C(c2ccccc2)c2ccccc2)OC[C@H]1NCc1ccc(F)cc1
InChIKey: FLDLQCILZSMNPF-BGTNVORWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat brain Serotonin transporter uptake as [3H]5-HT accumulation
Measurement: IC50 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 391.49, ALogP 4.27, HBA 3, HBD 2, PSA 41.49, QED 0.66
Compound (SMILES): CCCCC(=O)N[C@]1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CCc2ccccc2C1
InChIKey: SERSXGYDFNVFHH-GYJMWAOVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity against human melanocortin receptor hMC4R
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 821, ALogP 1.3, HBA 7, HBD 9, PSA 268.78, QED 0.03
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(F)cc4)n(C)n3)[nH]c2n(CCC)c1=O
InChIKey: SKTYMGGSTRUNAU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 483.5, ALogP 2.26, HBA 9, HBD 2, PSA 128.83, QED 0.38
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc(Br)cc4)n(C)n3)nc2n(CCC)c1=O
InChIKey: LQLWQRXMMXTLEX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 544.41, ALogP 2.89, HBA 9, HBD 2, PSA 128.83, QED 0.33
Compound (SMILES): CCN1C[C@]2(COC(=O)c3cc(I)ccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC)[C@H]23)[C@@H]14
InChIKey: YMDRDNRMRZWDNG-BOIFRQPMSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity against alpha-7 nAChR (nicotinic acetylcholine receptor) using [3H]epibatidine as a radioligand relative to alpha4-beta2
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 808.71, ALogP 2.64, HBA 11, HBD 2, PSA 144.3, QED 0.22
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5ccccc54)c3=O)C[C@@H]21
InChIKey: ZDDVINUQFJEMFL-HNAYVOBHSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1D adrenergic receptor expressed in LTK cell
Measurement: Ki = 6.28 nM (pChEMBL 8.199999809265137)
Descriptors: MW 447.56, ALogP 3.57, HBA 6, HBD 1, PSA 67.33, QED 0.52
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1cccc(Cl)c1C#N.Cl
InChIKey: ZEBNDUQLNGYBNL-VEIFNGETSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Binding affinity to CYP2D6
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 408.93, ALogP 4.72, HBA 4, HBD 2, PSA 65.28, QED 0.57
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: BIXYYZIIJIXVFW-FJFJXFQQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against adenosine A3 receptor from rat brain.
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 301.69, ALogP -1.33, HBA 9, HBD 4, PSA 139.54, QED 0.5
Compound (SMILES): Nc1ncnc2c1ncn2[C@@]12C[C@H]1[C@H](CO)[C@@H](O)[C@H]2O
InChIKey: PNZMMPDHUWWITO-CEQXEPLDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to rat adenosine A1 receptor assessed as inhibition constant
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 277.28, ALogP -1.53, HBA 8, HBD 4, PSA 130.31, QED 0.52
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(F)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: QLKCAKIBINXIIQ-KZOVSVDNSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 446.87, ALogP 1.26, HBA 8, HBD 4, PSA 125.19, QED 0.43
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cc(Cl)ccc4Cl)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: SNYXHGWNZCJNLG-WRQNOASSSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 497.77, ALogP 2.43, HBA 8, HBD 4, PSA 125.19, QED 0.4
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cc(OC)ccc4OC)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: ABUUWIZJEMSEFP-KYOARWNFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]N6-(-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from mouse recombinant adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 1.72 nM (pChEMBL 8.760000228881836)
Descriptors: MW 488.93, ALogP 1.14, HBA 10, HBD 4, PSA 143.65, QED 0.36
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4ccccc4C)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: ADCGJGKXOPZGPP-YIVQXCEWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 442.91, ALogP 1.43, HBA 8, HBD 4, PSA 125.19, QED 0.44
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(C)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: MUGZLFJQWFEYBM-YIVQXCEWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 442.91, ALogP 1.43, HBA 8, HBD 4, PSA 125.19, QED 0.44
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(SC)nc31)[C@H](O)[C@@H]2O
InChIKey: TUKMYFNCYLCVRZ-YIVQXCEWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 474.97, ALogP 1.84, HBA 9, HBD 4, PSA 125.19, QED 0.31
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(C#CCO)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: INPIRGBAZWMHDG-LIGBSTKKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Inhibition of [125I]AB-MECA binding to rat Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 482.93, ALogP 0.46, HBA 9, HBD 5, PSA 145.42, QED 0.26
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NC4CC4c4ccccc4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: VAIQCVDAELUCHP-AGUANMGMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]N6-(-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from mouse recombinant adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 2.79 nM (pChEMBL 8.550000190734863)
Descriptors: MW 454.92, ALogP 1.48, HBA 8, HBD 4, PSA 125.19, QED 0.43
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NC4CCCC4)ncnc31)[C@H](O)[C@@H]2O
InChIKey: GKBJUUNWOIEUDP-VOIPTAPHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor in CHO cells
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 372.43, ALogP 0.21, HBA 8, HBD 4, PSA 125.19, QED 0.6
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NC4C5CCC4CC5)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: UUCCRTAQPHYBNO-WIFJAQMLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor in CHO cells
Measurement: Ki = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 432.91, ALogP 1.11, HBA 8, HBD 4, PSA 125.19, QED 0.53
Compound (SMILES): CC(C)[C@@]1(O)[C@@H](OC(=O)c2cc[nH]c2)[C@@]2(O)[C@]3(C)C[C@@]4(O)O[C@@]5([C@H](O)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@@]41C
InChIKey: URVDQZDQPQVIGE-ZORYXUITSA-N
Target: Ryanodine receptor 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P11716
Assay: Displacement of [3H]ryanodine from Ca2+-ryanodine receptor in Oryctolagus cuniculus (rabbit) skeletal muscle sarcoplasmic reticulum after 80 min by competitive inhibition assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 493.55, ALogP -0.19, HBA 9, HBD 7, PSA 172.7, QED 0.28
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C[C@H](SSc2ccc([N+](=O)[O-])cn2)C3[C@H]1C5
InChIKey: JMOFKGDTCJVAHC-BRECHORGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was evaluated for its binding affinity to mu opioid receptors in rat brain
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 473.58, ALogP 3.14, HBA 9, HBD 2, PSA 108.96, QED 0.39
Compound (SMILES): COC(=O)CC1C(C)(C)C(O)C2CC3=C4C=C(OC)OC(c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O
InChIKey: WJHQHAFOOMOTBJ-WFYBKEEASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 484.59, ALogP 4.73, HBA 7, HBD 1, PSA 95.2, QED 0.62
Compound (SMILES): NCc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)NCc2ccccc2)cc1
InChIKey: FJVDDQFNULKYMY-DEOSSOPVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity on mouse melanocortin 4 receptor (mMC4R) stably expressed in HEL cells
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 441.54, ALogP 3.68, HBA 3, HBD 5, PSA 112.04, QED 0.29
Compound (SMILES): CC1CCCC(C)N1C(=O)c1ccc(/C(=C2\C[C@H]3CC[C@@H](C2)N3CCc2ccccc2)c2ccccc2)cc1
InChIKey: VALXHTYNSBIIKC-PXUXUPOGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Effective concentration against stimulation of [35S]GTP-gamma-S, binding in CHO cells transfected with the human opioid receptor delta 1
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 518.75, ALogP 7.76, HBA 2, HBD 0, PSA 23.55, QED 0.33
Compound (SMILES): C=C(C)CN(CC)C(=O)c1ccc(/C(=C2\C[C@H]3CC[C@@H](C2)N3CCc2ccccc2)c2ccccc2)cc1
InChIKey: UNDWIPHFZSXVEW-JXJYYRDTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Effective concentration against stimulation of [35S]GTP-gamma-S, binding in CHO cells transfected with the human opioid receptor delta 1
Measurement: EC50 = 1081 nM (pChEMBL 5.96999979019165)
Descriptors: MW 504.72, ALogP 7.4, HBA 2, HBD 0, PSA 23.55, QED 0.28
Compound (SMILES): CC[C@H]1C[C@@H](C)Nc2cc3oc(=O)cc(C(F)(F)F)c3cc21
InChIKey: PQVATNBHWHZLJI-BDAKNGLRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro binding affinity at human androgen receptor transfected into COS cells.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 311.3, ALogP 4.51, HBA 3, HBD 1, PSA 42.24, QED 0.79
Compound (SMILES): O=C1Nc2cccnc2N(C(=O)CN2CCNCC2)c2ncccc21
InChIKey: NBCWZNPNBJLXDI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M3 of transfected rat A9L cells.
Measurement: Ki = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 338.37, ALogP 0.61, HBA 6, HBD 2, PSA 90.46, QED 0.83
Compound (SMILES): CN(C)CCCN(C)CCNC(=O)c1cccn1S(=O)(=O)c1ccc(NNC(=O)NC2c3ccccc3CCc3ccccc32)c([N+](=O)[O-])c1
InChIKey: BGSDZPMYFKKCJO-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: Inhibition of increase in [Ca2+] efflux from NG108-15 cells caused by activation of rat Bradykinin receptor B2
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 702.84, ALogP 3.76, HBA 10, HBD 4, PSA 170.95, QED 0.11
Compound (SMILES): NCCCCCNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC2(C=Cc3ccccc32)CC1
InChIKey: CIZDAUBRPMKZKS-HHHXNRCGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human sst3 receptor expressed in CHO-K1 cells
Measurement: Ki = 2574 nM (pChEMBL 5.590000152587891)
Descriptors: MW 499.66, ALogP 4.09, HBA 3, HBD 4, PSA 103.25, QED 0.33
Compound (SMILES): N#Cc1ccc(CN[C@@H]2CC[C@H](C(c3ccccc3)c3ccccc3)NC2)cc1.O=C(O)C(=O)O
InChIKey: KVQQUAFHXCHZOT-JIMLSGQQSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the norepinephrine transporter in rat striatum by [3H]nisoxetine displacement.
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 381.52, ALogP 4.6, HBA 3, HBD 2, PSA 47.85, QED 0.66
Compound (SMILES): O=C(O)C(=O)O.c1ccc(C(c2ccccc2)[C@H]2CC[C@@H](NCc3c[nH]c4ccccc34)CN2)cc1
InChIKey: ZQVTYMVIRCHCHG-MIPPOABVSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the norepinephrine transporter in rat striatum by [3H]nisoxetine displacement.
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 395.55, ALogP 5.21, HBA 2, HBD 3, PSA 39.85, QED 0.42
Compound (SMILES): Oc1ccc(CN[C@@H]2CC[C@H](C(c3ccccc3)c3ccccc3)NC2)cc1
InChIKey: GFVWNDVQQZGNER-ISKFKSNPSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the norepinephrine transporter in rat striatum by [3H]nisoxetine displacement.
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 372.51, ALogP 4.43, HBA 3, HBD 3, PSA 44.29, QED 0.6
Compound (SMILES): COc1ccc(CN[C@@H]2CC[C@H](C(c3ccccc3)c3ccccc3)NC2)cc1.O=C(O)C(=O)O
InChIKey: DAGLLGNBEUPRHQ-ZHEQYFEDSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the norepinephrine transporter in rat striatum by [3H]nisoxetine displacement.
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 386.54, ALogP 4.74, HBA 3, HBD 2, PSA 33.29, QED 0.62
Compound (SMILES): Fc1ccc(CN[C@@H]2CC[C@H](C(c3ccccc3)c3ccccc3)NC2)cc1F.O=C(O)C(=O)O
InChIKey: LICNSOSQJBIWFY-MBUMRYSBSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the norepinephrine transporter in rat striatum by [3H]nisoxetine displacement.
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 392.49, ALogP 5.01, HBA 2, HBD 2, PSA 24.06, QED 0.62
Compound (SMILES): c1ccc(C(c2ccccc2)[C@H]2CC[C@@H](NCc3cc4ccccc4[nH]3)CN2)cc1
InChIKey: LPLQULNEKNJUDO-ZEQKJWHPSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the norepinephrine transporter in rat striatum by [3H]nisoxetine displacement.
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 395.55, ALogP 5.21, HBA 2, HBD 3, PSA 39.85, QED 0.42
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: AJVHBIHBNFGOHB-BZDRKYDISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against human wild type NK1 receptor expressed in CHO cells, using [125]SP as radioligand.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 1546.77
Compound (SMILES): C[C@H](NC(=O)CN)C(=O)N[C@H]1CSSC[C@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: XXUOOQREUFQRJA-AUIUKIKHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against human wild type NK1 receptor expressed in CHO cells, using [125]SP as radioligand.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1674.9
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: SUNHUNZIGMRKTB-GOXSYBKXSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]arginine vasopressin binding to AVP-V2 site in rat kidney medulla.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 769.95, ALogP 1.95, HBA 8, HBD 4, PSA 181.84, QED 0.3
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCC=NN2C1=O
InChIKey: KHZMWMBLYZHOQJ-KXQLWDMUSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]arginine vasopressin binding to AVP-V2 site in rat kidney medulla.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 754.89, ALogP 1.54, HBA 8, HBD 5, PSA 205.06, QED 0.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: ILLSOIRJMQNTIA-YCTRJVDCSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]arginine vasopressin binding to AVP-V2 site in rat kidney medulla.
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 766.94, ALogP 2.62, HBA 7, HBD 4, PSA 176.91, QED 0.3
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2cccc3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: FZODYNLXPKUMGF-YCTRJVDCSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]arginine vasopressin binding to AVP-V2 site in rat kidney medulla.
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 766.94, ALogP 2.62, HBA 7, HBD 4, PSA 176.91, QED 0.3
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccc2ccccc2c1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: WOTVFZVYVNFVGQ-AGKYWFPGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of partially purified human renin at pH 6.0.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 653.9, ALogP 6.03, HBA 6, HBD 5, PSA 136.99, QED 0.16
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: CSTWSEPSGWXLDX-BRHZJGCFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of partially purified human renin at pH 6.0.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 609.89, ALogP 5.6, HBA 6, HBD 5, PSA 136.99, QED 0.16
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C)[C@@H](C)CC
InChIKey: QCJGETVAMMABIO-XFNMXBBLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of partially purified human renin at pH 6.0.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 569.83, ALogP 4.68, HBA 6, HBD 5, PSA 136.99, QED 0.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NCCc1ccccn1
InChIKey: QZHUFCAPALTNSM-LRLYEUBCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of partially purified human renin at pH 6.0.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 645.89, ALogP 4.42, HBA 7, HBD 5, PSA 158.75, QED 0.17
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)CC(=O)N[C@H](C(=O)O)C(C)C
InChIKey: WRNYZKXDJHJYDF-BMNPDWMFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of partially purified human renin at pH 6.0.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 713.92, ALogP 4.57, HBA 7, HBD 7, PSA 198.95, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(O)CC(=O)O
InChIKey: QIOMPQZQWLOGOE-JUQSBVICSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of partially purified human renin at pH 6.0.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 541.73, ALogP 3.75, HBA 6, HBD 5, PSA 154.06, QED 0.22
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: QPHBZNSUEDRPBX-TYOPREAOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of partially purified human renin at pH 6.0.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 642.88, ALogP 5.36, HBA 6, HBD 6, PSA 152.78, QED 0.15
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NS(=O)(=O)N1CCN(C)CC1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: ULOCIXFRXPKOGB-LREHCXSPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of partially purified human renin at pH 6.0.
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 716, ALogP 3.59, HBA 7, HBD 5, PSA 151.31, QED 0.17
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)N(C)CCN(C)C)C(=O)N[C@@H](Cc1ccc2ccccc2c1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: KSTOBDMSDPHGEE-LREHCXSPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of partially purified human renin at pH 6.0.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 681.96, ALogP 4.71, HBA 6, HBD 5, PSA 134.24, QED 0.15
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NCC(C)C
InChIKey: HFWXMIVGMOQFCK-FVCDFAAQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of partially purified human renin at pH 6.0.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 596.85, ALogP 4.44, HBA 6, HBD 5, PSA 145.86, QED 0.18
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(O)CC(=O)NCC(C)C)[C@@H](C)CC
InChIKey: NDYYXVKIFGODKU-RCWCPIMJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of partially purified human renin at pH 6.0.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 556.79, ALogP 3.51, HBA 6, HBD 5, PSA 145.86, QED 0.2
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Nc2nnc(S(N)(=O)=O)s2)CC(=O)[O-])CC(=O)[O-])s1.[Zn+2]
InChIKey: LGWCXRWBAQYKFX-UHFFFAOYSA-L
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of cloned isozyme, human carbonic anhydrase IV
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 717.75, ALogP -4.58, HBA 18, HBD 7, PSA 351.7, QED 0.06
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC(=O)[O-])CC(=O)[O-])cc1.[Zn+2]
InChIKey: FFARHRJNWRFQNO-UHFFFAOYSA-L
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of cloned isozyme, human carbonic anhydrase IV
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 701.74, ALogP -2.28, HBA 12, HBD 7, PSA 300.14, QED 0.08
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NCc2ccc(S(N)(=O)=O)cc2)CC(=O)[O-])CC(=O)[O-])cc1.[Zn+2]
InChIKey: WGBQLHXVDNAZSW-UHFFFAOYSA-L
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of cloned isozyme, human carbonic anhydrase IV
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 729.79, ALogP -2.93, HBA 12, HBD 7, PSA 300.14, QED 0.06
Compound (SMILES): CN(C)CCCN(C)CCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(NNC(=O)NC2c3ccccc3CCc3ccccc32)c([N+](=O)[O-])c1
InChIKey: NSKPGTTUWOXHBF-HKBQPEDESA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: Inhibition of increase in [Ca2+] efflux from NG108-15 cells caused by activation of rat Bradykinin receptor B2
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 706.87, ALogP 3.26, HBA 9, HBD 4, PSA 169.26, QED 0.15
Compound (SMILES): CC1(C(=O)/C=C(\O)c2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1
InChIKey: FSHKWBYMYDCHAB-HKWRFOASSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from human dopamine receptor D4 (hD4) receptor stably expressed in HEK293 cells.
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 369.89, ALogP 5.11, HBA 3, HBD 1, PSA 40.54, QED 0.59
Compound (SMILES): O=C(/C=C(\O)c1ccc(Cl)cc1)C1CCN(Cc2ccccc2)CC1
InChIKey: IALFUNSVFHBTHD-ZHZULCJRSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from human dopamine receptor D4 (hD4) receptor stably expressed in HEK293 cells.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 355.87, ALogP 4.72, HBA 3, HBD 1, PSA 40.54, QED 0.62
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3ccncc3)=CC[C@@H]12
InChIKey: MDKFLRXFVIMNBI-VJLLXTKPSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 349.52, ALogP 5.4, HBA 2, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3ccccn3)=CC[C@@H]12
InChIKey: IZUINOWPAPJQQC-IGJOJHROSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 349.52, ALogP 5.4, HBA 2, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2ccc(F)c3ccoc23)CC1
InChIKey: IVJVVSGUEHDXJN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards serotonin transporter using [3H]citalopram as radioligand in rat cerebral cortex membranes
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 420.48, ALogP 4.46, HBA 4, HBD 1, PSA 68.7, QED 0.66
Compound (SMILES): CC[C@@H]1CNc2cc3oc(=O)cc(C(F)(F)F)c3cc2[C@H]1CC
InChIKey: ABMNASWKARFNAA-ZJUUUORDSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: In vitro antagonistic activity against human progesterone receptor (hPR)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 325.33, ALogP 4.76, HBA 3, HBD 1, PSA 42.24, QED 0.81
Compound (SMILES): CC[C@H]1c2cc3c(C(F)(F)F)cc(=O)oc3cc2NC[C@H]1C
InChIKey: HGHRCZOIYJBGPL-RKDXNWHRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro binding affinity at human androgen receptor transfected into COS cells.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 311.3, ALogP 4.37, HBA 3, HBD 1, PSA 42.24, QED 0.8
Compound (SMILES): CC[C@@H]1c2cc3c(C(F)(F)F)cc(=O)oc3cc2NC[C@H]1C
InChIKey: HGHRCZOIYJBGPL-BDAKNGLRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro binding affinity at human androgen receptor transfected into COS cells.
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 311.3, ALogP 4.37, HBA 3, HBD 1, PSA 42.24, QED 0.8
Compound (SMILES): CCCN(CCCCN1C(=O)CC(C)(C)CC1=O)[C@H]1CCc2ccc3[nH]cc(C=O)c3c2C1.O
InChIKey: CHUHEUVYBZLIPW-BOXHHOBZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: In vitro binding affinity against cloned mammalian Dopamine receptor D3 expressed in CHO cells by, using [3H]-spiperone as radioligand
Measurement: Ki = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 451.61, ALogP 4.51, HBA 4, HBD 1, PSA 73.48, QED 0.35
Compound (SMILES): C[C@H](NC(=O)OCCCc1c[nH]cn1)C1CCCCC1.O.O=C(O)/C=C/C(=O)O
InChIKey: RPBNKGQSBDWUSS-IYZSYBCRSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Receptor profile was evaluated at Histamine H1 receptor of guinea pig ileum
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 279.38, ALogP 3.04, HBA 3, HBD 2, PSA 67.01, QED 0.79
Compound (SMILES): c1ccc(CCSCc2ccc(-c3ccccc3CCc3nnn[nH]3)cc2)cc1
InChIKey: RAOXWVJENLEGBP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity at human Prostanoid EP3 receptor.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 400.55, ALogP 5.13, HBA 4, HBD 1, PSA 54.46, QED 0.4
Compound (SMILES): Cc1cccc(OCCCCCCN2CCN(C)CC2)c1-n1c(C)nnc1-c1ccc(-c2ccccc2)cc1
InChIKey: WYFKUBJWMBRINL-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Binding affinity at Vasopressin V1a receptor, performed using [3H]AVP on rat liver
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 523.73, ALogP 6.4, HBA 6, HBD 0, PSA 46.42, QED 0.21
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C#Cc1ccccc1
InChIKey: BFWIGOWQBVQBSF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125]AB-MECA binding to human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 339.39, ALogP 2.54, HBA 5, HBD 1, PSA 64.63, QED 0.68
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC3(CC2)[C@@H]2CN(CCN4CCOCC4)C[C@@H]2CN3c2ccccc2)CC1
InChIKey: YYERVMPUPRTTKH-PJCXANEISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of naloxone binding to human Opioid receptor kappa 1
Measurement: Ki = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 494.77, ALogP 4.44, HBA 5, HBD 0, PSA 22.19, QED 0.58
Compound (SMILES): CCCCN1C[C@@H]2CN(c3ccccc3)C3(CCN([C@H]4CC[C@@H](C(C)C)CC4)CC3)[C@@H]2C1
InChIKey: ONYGZRIZWMUUQZ-WTVRZORLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of naloxone binding to human Opioid receptor kappa 1
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 437.72, ALogP 5.9, HBA 3, HBD 0, PSA 9.72, QED 0.55
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC3(CC2)[C@@H]2CN(Cc4ccccc4)C[C@@H]2CN3c2ccccc2)CC1
InChIKey: HNBRTZHHUJBJPW-XHMHJBHSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of naloxone binding to human Opioid receptor kappa 1
Measurement: Ki = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 471.73, ALogP 6.3, HBA 3, HBD 0, PSA 9.72, QED 0.51
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC3(CC2)[C@@H]2CNC[C@@H]2CN3c2ccccc2)CC1
InChIKey: BTSZJCYVNKFSMU-PIATZUFCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of naloxone binding to human Opioid receptor kappa 1
Measurement: Ki = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 381.61, ALogP 4.39, HBA 3, HBD 1, PSA 18.51, QED 0.84
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC3(CC2)[C@@H]2CN(C)C[C@@H]2CN3c2ccccc2)CC1
InChIKey: TWXXTQVPYDAIBV-AGDMDRQQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of naloxone binding to human Opioid receptor kappa 1
Measurement: Ki = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 395.64, ALogP 4.73, HBA 3, HBD 0, PSA 9.72, QED 0.73
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC3(CC2)[C@@H]2CN(CC4CC4)C[C@@H]2CN3c2ccc(F)cc2)CC1
InChIKey: IRIUYLHUDMRBPG-WXGXSRQYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of naloxone binding to human Opioid receptor kappa 1
Measurement: Ki = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 453.69, ALogP 5.65, HBA 3, HBD 0, PSA 9.72, QED 0.57
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC3(CC2)[C@@H]2CN(c4ccccc4)C[C@@H]2CN3c2ccccc2)CC1
InChIKey: LOBZSQQIHVCMDO-MEUHNNDBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of naloxone binding to human Opioid receptor kappa 1
Measurement: Ki = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 457.71, ALogP 6.31, HBA 3, HBD 0, PSA 9.72, QED 0.53
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC3(CC2)[C@@H]2CN(CCO)C[C@@H]2CN3c2ccccc2)CC1
InChIKey: PHEREHWNPUIWHS-QJXQVQFTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of naloxone binding to human Opioid receptor kappa 1
Measurement: Ki = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 425.66, ALogP 4.1, HBA 4, HBD 1, PSA 29.95, QED 0.77
Compound (SMILES): CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1O
InChIKey: TXGBFMUJGCQMKI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human androgen receptor (hAR), using dihydrotestosterone as radioligand for competitive binding assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 308.21, ALogP 2.03, HBA 5, HBD 3, PSA 112.7, QED 0.45
Compound (SMILES): Cn1c(=O)c2c(nc3nc(NCCN4CCN(c5cccc(Cl)c5)CC4)ccn32)n(C)c1=O
InChIKey: BOHJHVXMLMSZAN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to bind to Dopamine receptor D2 in vitro in rat sriatal membranes using [3H]spiperone radioligand
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 468.95, ALogP 1.17, HBA 10, HBD 1, PSA 92.7, QED 0.47
Compound (SMILES): Cn1c(=O)c2c(nc3nc(NCCN4CCN(c5cccc(Cl)c5)CC4)c(Br)cn32)n(C)c1=O
InChIKey: OHTZVVBDXMSRNH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to bind to Dopamine receptor D2 in vitro in rat sriatal membranes using [3H]spiperone radioligand
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 547.85, ALogP 1.93, HBA 10, HBD 1, PSA 92.7, QED 0.41
Compound (SMILES): COc1ccccc1N1CCN(CCNc2ccn3c(n2)nc2c3c(=O)n(C)c(=O)n2C)CC1
InChIKey: QBQLALHPBJWYAP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to bind to Dopamine receptor D2 in vitro in rat sriatal membranes using [3H]spiperone radioligand
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 464.53, ALogP 0.52, HBA 11, HBD 1, PSA 101.93, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(CCNc2nc3nc4c(c(=O)n(C)c(=O)n4C)n3cc2Br)CC1
InChIKey: MRQQSBLXMAXDIC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to bind to Dopamine receptor D2 in vitro in rat sriatal membranes using [3H]spiperone radioligand
Measurement: Ki = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 543.43, ALogP 1.29, HBA 11, HBD 1, PSA 101.93, QED 0.39
Compound (SMILES): Cn1c(=O)c2c(nc3nc(NCCN4CCN(c5ccccc5)CC4)c(Br)cn32)n(C)c1=O
InChIKey: PXZWTBDFTVDUSY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to bind to Dopamine receptor D2 in vitro in rat sriatal membranes using [3H]spiperone radioligand
Measurement: Ki = 1245 nM (pChEMBL 5.909999847412109)
Descriptors: MW 513.4, ALogP 1.28, HBA 10, HBD 1, PSA 92.7, QED 0.43
Compound (SMILES): Cc1c(C(=O)N[C@@H](C)CO)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: GERDYTNXUBOSJO-NSHDSACASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at cannabinoid receptor 2 in a competition assay with [3H]CP-55940 as radioligand
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 438.74, ALogP 4.92, HBA 4, HBD 2, PSA 67.15, QED 0.59
Compound (SMILES): CNC[C@@H]1C[C@H]2c3ccccc3Cc3ccccc3[C@@H]2O1
InChIKey: RUKTXHCGSFMYLO-SNRMKQJTSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Ability to displace [3H]pyrilamine from human cloned histamine H1 receptor expressed in CHO cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 279.38, ALogP 3.42, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): N=C(N)NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: YSIUMFNOOTZOEV-KFDULEKRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity on HEK293 cells transiently transfected with plasmids encoding the rat Opioid receptor delta 1
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 499.62, ALogP 2.6, HBA 5, HBD 6, PSA 130.62, QED 0.24
Compound (SMILES): N=C(N)NCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: FKUYTFLABOWAOR-NZHOUOPXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against cloned human Opioid receptor kappa 1 transfected into chinese hamster ovary cells using [3H]U-69593 as radioligand
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 485.59, ALogP 2.56, HBA 5, HBD 6, PSA 130.62, QED 0.25
Compound (SMILES): COc1cccc2c1CCCC2NCCN1CCN(c2ccc(Cl)cc2)CC1.Cl.Cl
InChIKey: VVNWKMPTWJQCTA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity at 5-hydroxytryptamine receptor 1A receptor in rat hippocampal membranes by [3H]8-OH-DPAT displacement.
Measurement: Ki = 821 nM (pChEMBL 6.090000152587891)
Descriptors: MW 399.97, ALogP 4.14, HBA 4, HBD 1, PSA 27.74, QED 0.79
Compound (SMILES): C[C@@H](N)C(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: UIAOKSZMJZKWSO-MRVPVSSYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at cloned human adenosine A3 receptor expressed in HEK293 cells was determined using [125I]AB-MECA as radioligand
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 356.77, ALogP 2.48, HBA 7, HBD 2, PSA 111.34, QED 0.58
Compound (SMILES): CCN(C(C)C)[C@H]1COc2cccc(C(=O)NC(C)C)c2C1
InChIKey: HHGVGUFLXPKXPZ-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned Dopamine receptor D2A measured by ability to displace [3H]raclopride from D2A receptor expressed in mouse fibroblast (LtK-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 304.43, ALogP 2.86, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CC(C)NC(=O)c1cccc2c1C[C@@H](NC(C)C)CO2
InChIKey: CYHFTDWWMJQUST-GFCCVEGCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned Dopamine receptor D2A measured by ability to displace [3H]raclopride from D2A receptor expressed in mouse fibroblast (LtK-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 276.38, ALogP 2.13, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: DRUWRKDQVHKKLD-LLVKDONJSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at cloned human adenosine A3 receptor expressed in HEK293 cells was determined using [125I]AB-MECA as radioligand
Measurement: Ki = 46.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 456.89, ALogP 4.04, HBA 8, HBD 2, PSA 123.65, QED 0.47
Compound (SMILES): NC(=O)c1cccc2c1C[C@@H](N)CO2
InChIKey: BSIXOZMGFYGXST-ZCFIWIBFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned Dopamine receptor D2A measured by ability to displace [3H]raclopride from D2A receptor expressed in mouse fibroblast (LtK-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 192.22, ALogP 0.05, HBA 3, HBD 2, PSA 78.34, QED 0.66
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(C[C@H]2CC3CCC2C3)CC1
InChIKey: LJPUZFQIXKYVEE-LEOMRAHMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against human Opioid receptor kappa 1 on CHO cell membranes by [3H]U-69593 displacement.
Measurement: Ki = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 324.47, ALogP 3.48, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1/C=C/c1ccccc1
InChIKey: VQXLUBCLKVWIJN-VAWYXSNFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125]AB-MECA binding to human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 341.41, ALogP 3.2, HBA 5, HBD 1, PSA 64.63, QED 0.83