lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(Nc2nc3ncnc-3c(NC3CCCCCCC3)[nH]2)cc1
InChIKey: MSEVQUIRSAPIPS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Percent inhibition of [3H]ZM241,385 binding to human adenosine A2a receptor expressed in CHO cells at 10 uM
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 336.44, ALogP 4.57, HBA 5, HBD 3, PSA 78.52, QED 0.65
Compound (SMILES): c1ccc(Oc2nc3ncnc-3c(NC3CCCCC3)[nH]2)cc1
InChIKey: OGCQBCHLFMBCCE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 309.37, ALogP 3.84, HBA 5, HBD 2, PSA 75.72, QED 0.77
Compound (SMILES): Cc1c(Cl)ccc2c1N1CCNC[C@H]1C2
InChIKey: PRMDFIDXMNQOIN-SNVBAGLBSA-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 222.72, ALogP 1.98, HBA 2, HBD 1, PSA 15.27, QED 0.72
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: OBSYBRPAKCASQB-AGQYDFLVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [125I]- IOXY binding to human Opioid receptor delta1
Measurement: Ki = 5790 nM (pChEMBL 5.239999771118164)
Descriptors: MW 432.47, ALogP 3, HBA 8, HBD 0, PSA 109.11, QED 0.53
Compound (SMILES): C[C@@H]1CNC[C@H]2Cc3ccc(CO)cc3N21
InChIKey: PLKQFDHSUAGPKA-BXKDBHETSA-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 218.3, ALogP 0.9, HBA 3, HBD 2, PSA 35.5, QED 0.73
Compound (SMILES): CCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)O)OC(=O)CCCCCCC
InChIKey: MBDSUZSCJLRKPC-QGZVFWFLSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Inhibition of LPA-induced calcium transients in RH7777 rat hepatoma cells expressing LPA3 receptor
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 504.45, ALogP 4.39, HBA 8, HBD 3, PSA 165.89, QED 0.12
Compound (SMILES): CN(C)CCNc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1
InChIKey: XTEWWTLBXKFYCF-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of protein kinase C beta activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.87, ALogP 3.91, HBA 6, HBD 2, PSA 65.97, QED 0.66
Compound (SMILES): c1ccc(Nc2nc3ncnc-3c(NC3CCCCC3)[nH]2)cc1
InChIKey: FDFMDLSSHFEJOS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Percent inhibition of [3H]ZM241,385 binding to human adenosine A2a receptor expressed in CHO cells at 10 uM
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 308.39, ALogP 3.79, HBA 5, HBD 3, PSA 78.52, QED 0.68
Compound (SMILES): C=CCCCCCCCCOP(=O)(O)O
InChIKey: LVTDUQMIHPQSMK-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Inhibition of LPA-induced calcium transients in RH7777 rat hepatoma cells expressing LPA3 receptor
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 236.25, ALogP 3.01, HBA 2, HBD 2, PSA 66.76, QED 0.35
Compound (SMILES): CCCCC/C=C/CCCOP(=O)(O)O
InChIKey: KAHLDJCENUPBQU-VOTSOKGWSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Inhibition of LPA-induced calcium transients in RH7777 rat hepatoma cells expressing LPA3 receptor
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 236.25, ALogP 3.01, HBA 2, HBD 2, PSA 66.76, QED 0.37
Compound (SMILES): CCCCCCCCCCCCCCOP(O)(O)=S
InChIKey: BKCMZDGTQVOTOE-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Binding affinity for Lysophosphatidic acid receptor 3 expressed in RH7777 rat hepatoma cells
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 310.44, ALogP 4.91, HBA 2, HBD 2, PSA 49.69, QED 0.35
Compound (SMILES): C=CCCCCCCCCOP(O)(O)=S
InChIKey: LWVBJTXDTCXEJG-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Binding affinity for Lysophosphatidic acid receptor 3 expressed in RH7777 rat hepatoma cells
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 252.32, ALogP 3.13, HBA 2, HBD 2, PSA 49.69, QED 0.36
Compound (SMILES): Clc1cccc(Nc2cncc(-c3cncc(NCCCn4cccn4)c3)n2)c1
InChIKey: YHWHYCTUDCULTF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibitory concentration against Fibroblast growth factor receptor 2
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 405.89, ALogP 4.63, HBA 7, HBD 2, PSA 80.55, QED 0.42
Compound (SMILES): Cc1noc(-c2ccc(CSCCC(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1Cl
InChIKey: LLIFMNUXGDHTRO-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Inhibition of LPA-induced calcium transients in RH7777 rat hepatoma cells expressing LPA1 receptor
Measurement: IC50 = 762 nM (pChEMBL 6.119999885559082)
Descriptors: MW 474.97, ALogP 6.32, HBA 6, HBD 2, PSA 101.66, QED 0.35
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O
InChIKey: XUJHGZCBICJAJS-QHCPKHFHSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Binding affinity for Lysophosphatidic acid receptor 3 expressed in RH7777 rat hepatoma cells
Measurement: Ki = 2325 nM (pChEMBL 5.630000114440918)
Descriptors: MW 499.59, ALogP 5.75, HBA 4, HBD 4, PSA 133.16, QED 0.13
Compound (SMILES): Oc1nc2ccccc2c2nn(-c3ccccc3)cc12
InChIKey: MLKWAMMFYQAITL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of 100 nM-NECA stimulation of cAMP levels in human adenosine A2b receptor expressing CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 261.28, ALogP 3.28, HBA 4, HBD 1, PSA 50.94, QED 0.57
Compound (SMILES): C[C@H]1CCC2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)N2C1
InChIKey: JVKYZPBMZPJNAJ-GIKFHOORSA-N
Target: C-8 sterol isomerase ERG2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32352
Assay: Affinity for ERG2 of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 397.65, ALogP 5.66, HBA 2, HBD 1, PSA 23.47, QED 0.53
Compound (SMILES): COC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2[C@@]3(C)C[C@@H](c4ccoc4)OC(=O)[C@H]3CC[C@]21C
InChIKey: KLGGDJQYLQYXCH-OXWGTGQVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [125I]- IOXY binding to human Opioid receptor kappa1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 392.45, ALogP 2.22, HBA 7, HBD 2, PSA 106.2, QED 0.74
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: NURHOKYPHUZXFQ-HVKKXNSXSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha3-beta4
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1791.03
Compound (SMILES): Nc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)OC2CCCC2)cc1
InChIKey: KALBMBJPMINLKP-UIPNDDLNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against multi-PI resistant D545701 in MT-4 cell lines(fold range > 27)
Measurement: IC50 > 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 575.68, ALogP 2.59, HBA 9, HBD 3, PSA 149.65, QED 0.27
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)Nc2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: IHDOVLHHTAJFKU-XAGHGKQISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [125I]- IOXY binding to human Opioid receptor delta1
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 509.56, ALogP 4.69, HBA 8, HBD 1, PSA 121.14, QED 0.47
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)C)cc1OC.[I-]
InChIKey: SANXPMGEBDLSJX-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 372.49, ALogP 3.64, HBA 4, HBD 0, PSA 36.92, QED 0.73
Compound (SMILES): CCCCCCCCc1ccc(-c2c[nH]c(C(C)(N)COP(O)(O)=S)n2)cc1.O=C(O)C(F)(F)F
InChIKey: KRHFSHRDGASLLY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Effective concentration against sphingosine 1-phosphate receptor 4 determined by a [c-35S]-GTP binding assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 425.54, ALogP 4.38, HBA 4, HBD 4, PSA 104.39, QED 0.3
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1ccc2c(c1)OCCO2)O[C@H]1CO[C@H]2OCC[C@H]21
InChIKey: JUQPIABICJKAQY-KTJDEMTHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against multi-PI resistant D545701 in MT-4 cell lines(fold range = 28)
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 618.71, ALogP 2.78, HBA 10, HBD 2, PSA 142.09, QED 0.36
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCCC1)S(=O)(=O)c1ccc(O)cc1)O[C@H]1CO[C@H]2OCC[C@H]21
InChIKey: MXZUOYJAKKUHJB-AJIIGFCHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against multi-PI resistant D545701 in MT-4 cell lines(fold range = 23)
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 590.7, ALogP 3.11, HBA 9, HBD 3, PSA 143.86, QED 0.34
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCCC1)S(=O)(=O)c1ccc2c(c1)OCO2)O[C@H]1CO[C@H]2OCC[C@H]21
InChIKey: JZCAHOBXDOCSRW-KTJDEMTHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against multi-PI resistant D545701 in MT-4 cell lines(fold range > 18)
Measurement: IC50 > 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 618.71, ALogP 3.13, HBA 10, HBD 2, PSA 142.09, QED 0.36
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCCC1)S(=O)(=O)c1ccc2c(c1)OCCO2)O[C@H]1CO[C@H]2OCC[C@H]21
InChIKey: CZMAOEAHNYOMPV-UGSBDYSCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against multi-PI resistant D545701 in MT-4 cell lines(fold range > 80)
Measurement: IC50 > 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 632.73, ALogP 3.17, HBA 10, HBD 2, PSA 142.09, QED 0.35
Compound (SMILES): COc1nc2ccccc2c2nn(-c3ccccc3)cc12
InChIKey: LBRDTSFKAURCRO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of 100 nM-NECA stimulation of cAMP levels in human adenosine A2b receptor expressing CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 275.31, ALogP 3.58, HBA 4, HBD 0, PSA 39.94, QED 0.56
Compound (SMILES): CC(C)c1c(OC2CCCCC2)c2cc(Cl)ccc2[nH]c1=O
InChIKey: OQCFORGSZJSAEL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required for 50% inhibition of human immunodeficiency virus type 1 reverse transcriptase mutant type Ile100
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 319.83, ALogP 5.02, HBA 2, HBD 1, PSA 42.09, QED 0.86
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1
InChIKey: YNZFUWZUGRBMHL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 363.5, ALogP 3.31, HBA 4, HBD 1, PSA 29.95, QED 0.85
Compound (SMILES): Sc1nc2ccccc2c2nn(-c3ccccc3)cc12
InChIKey: GPZDEXVCMNVCGO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of 100 nM-NECA stimulation of cAMP levels in human adenosine A2b receptor expressing CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 277.35, ALogP 3.86, HBA 4, HBD 1, PSA 30.71, QED 0.54
Compound (SMILES): CCCc1c(O)nc2ccc(Cl)cc2c1[S+]([O-])C1CCCCC1
InChIKey: QRBUGQMJMFAHKS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required for 50% inhibition of human immunodeficiency virus type 1 reverse transcriptase Ile100
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 351.9, ALogP 4.99, HBA 3, HBD 1, PSA 56.18, QED 0.79
Compound (SMILES): CCN(CC)CCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIKey: DMZCCFMMPHJWQY-BKWLFHPQSA-N
Target: C-8 sterol isomerase ERG2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32352
Assay: Affinity for ERG2 of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 387.61, ALogP 5.25, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): CCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1
InChIKey: YBLIQJGXRLZBCZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Antiproliferative activity mediated by sigma 1 receptor in rat C6 glioma cells by MTT assay
Measurement: EC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 355.52, ALogP 4.98, HBA 3, HBD 0, PSA 21.7, QED 0.54
Compound (SMILES): CC(=O)CCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIKey: XXSOVMSTJJYBOO-QWHCGFSZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 260.34, ALogP 1.25, HBA 4, HBD 0, PSA 42.31, QED 0.82
Compound (SMILES): Clc1ccccc1CNC[C@H]1CC[C@H](CCNc2ccccc2Cl)CC1
InChIKey: AINAOXBEBHZWSP-IYARVYRRSA-N
Target: C-8 sterol isomerase ERG2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32352
Assay: Affinity for ERG2 of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 391.39, ALogP 6.39, HBA 2, HBD 2, PSA 24.06, QED 0.54
Compound (SMILES): N=C(NCCSC(c1ccccc1)c1ccccc1)NCCc1c[nH]cn1
InChIKey: XWXSKAHTIZZVLY-UHFFFAOYSA-N
Target: C-8 sterol isomerase ERG2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32352
Assay: Affinity for ERG2 of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 379.53, ALogP 3.59, HBA 3, HBD 4, PSA 76.59, QED 0.26
Compound (SMILES): COC(=O)[C@@H]1C[C@H](O[Si](C)(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: BWXMOBMYRUQCGA-WFOQEEKOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [125I]- IOXY binding to human Opioid receptor kappa1
Measurement: Ki = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 462.62
Compound (SMILES): CC1=C2C(=O)[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C
InChIKey: CLEXYFLHGFJONT-DNMILWOZSA-N
Target: C-8 sterol isomerase ERG2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32352
Assay: Affinity for ERG2 of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 425.61, ALogP 4.18, HBA 4, HBD 2, PSA 58.56, QED 0.57
Compound (SMILES): O=C(O)c1ccc(CCN2CCN(C/C=C/c3ccc(Cl)cc3)CC2)cc1
InChIKey: YQIGCNRBMYEJID-OWOJBTEDSA-N
Target: C-8 sterol isomerase ERG2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32352
Assay: Affinity for ERG2 of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 16480 nM (pChEMBL 4.78000020980835)
Descriptors: MW 384.91, ALogP 3.91, HBA 3, HBD 1, PSA 43.78, QED 0.79
Compound (SMILES): CC(Cc1ccc(C(C)(C)C)cc1)CN1C[C@@H](C)O[C@@H](C)C1
InChIKey: RYAUSSKQMZRMAI-ALOPSCKCSA-N
Target: C-8 sterol isomerase ERG2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32352
Assay: Affinity for ERG2 of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 303.49, ALogP 4.27, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=N)C(Cl)(Cl)Cl)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: SWEVIHKTFQZWOP-XOKLNVNFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [125I]- IOXY binding to human Opioid receptor kappa1
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 534.82, ALogP 4.8, HBA 8, HBD 1, PSA 115.89, QED 0.26
Compound (SMILES): CCCCCCCCc1ccc(-c2c[nH]c([C@H](N)COP(=O)(O)O)n2)cc1.O=C(O)C(F)(F)F
InChIKey: ZCSCDRUDJGGNKN-UNTBIKODSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Effective concentration against sphingosine 1-phosphate receptor 4 determined by a [c-35S]-GTP binding assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 395.44, ALogP 4.09, HBA 4, HBD 4, PSA 121.46, QED 0.32
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: PYDQMXRFUVDCHC-XAGHGKQISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opiod receptor expressed in CHO-K1 cells assessed as increase in forskolin induced cAMP production measured after 30 mins by HitHunter luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.54, ALogP 4.29, HBA 8, HBD 0, PSA 109.11, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N\c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)cc1
InChIKey: FJWDQDFFNNIYIC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant against human cloned isozyme (hCA IX) by CO2 hydration method
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 561.6, ALogP 4.65, HBA 7, HBD 5, PSA 172.29, QED 0.09
Compound (SMILES): NS(=O)(=O)c1ccc(C/N=C(S)/N=C2/C=CC(=C3c4ccc(O)cc4Oc4cc(O)ccc43)C(C(=O)O)=C2)cc1
InChIKey: ZSUMNRYQCPFSFL-ACXHZZMFSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant against human cloned isozyme (hCA IX) by CO2 hydration method
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 575.62, ALogP 4.16, HBA 7, HBD 5, PSA 171.87, QED 0.14
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)C(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: SMRGWTOAIPPICP-AZKXBNKQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [125I]- IOXY binding to human Opioid receptor delta1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 460.52, ALogP 3.64, HBA 8, HBD 0, PSA 109.11, QED 0.49
Compound (SMILES): C[C@H]1[C@H](OC(=O)CCC(=O)O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIKey: FIHJKUPKCHIPAT-AHIGJZGOSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.43, ALogP 2.6, HBA 7, HBD 1, PSA 100.52, QED 0.58
Compound (SMILES): CC1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIKey: KWVISVAMQJWJSZ-DXZIWIJNSA-N
Target: C-8 sterol isomerase ERG2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32352
Assay: Affinity for ERG2 of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 413.65, ALogP 5.29, HBA 3, HBD 2, PSA 41.49, QED 0.53
Compound (SMILES): COC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: KLGGDJQYLQYXCH-JELYZVLYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [125I]- IOXY binding to human Opioid receptor kappa1
Measurement: Ki = 3190 nM (pChEMBL 5.5)
Descriptors: MW 392.45, ALogP 2.22, HBA 7, HBD 2, PSA 106.2, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: MQVPACXYSJDEHQ-MVPSLEAZSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15822
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha2-beta2
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 1626.89
Compound (SMILES): C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: GWMPLPRCVNXVGX-DCVARKJOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha3-beta4; Range is 100-200 nM
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1252.48
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: UBFPRQOOAXMTBD-JQRIEUKHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha4-beta4; Range is 0.3-1.5 nM
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1826.24
Compound (SMILES): CCCCCCCCc1ccc(-c2c[nH]c(C(C)(N)COP(=O)(O)O)n2)cc1.O=C(O)C(F)(F)F
InChIKey: QNQVRZVVXJSKJS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Effective concentration against sphingosine 1-phosphate receptor 4 determined by a [c-35S]-GTP binding assay
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 409.47, ALogP 4.26, HBA 4, HBD 4, PSA 121.46, QED 0.31
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1ccc(-c2ccsc2)s1
InChIKey: GIUAKHCGCACFRV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Effective concentration against Nicotinic acetylcholine receptor alpha4-beta4
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.47, ALogP 3.3, HBA 4, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC(=O)CN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: URCPIVZAKGXXGX-AOALLVCUSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha3-beta4
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1712.9
Compound (SMILES): Cc1n[nH]c(-c2ccc(O)cc2O)c1-c1ccc2c(c1)OCCO2
InChIKey: SQSSUJCNDQSVLG-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSC82 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P15108
Assay: Inhibitory concentration against ATPase activity of Hsp90 of Saccharomyces cerevisiae was determined by ATPase activity assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 324.34, ALogP 3.23, HBA 5, HBD 3, PSA 87.6, QED 0.67
Compound (SMILES): CC(C)[C@](C#N)(CCCN(C)CCc1ccccc1)c1ccccc1
InChIKey: DWAWDSVKAUWFHC-HSZRJFAPSA-N
Target: C-8 sterol isomerase ERG2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32352
Assay: Affinity for ERG2 of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 334.51, ALogP 5.06, HBA 2, HBD 0, PSA 27.03, QED 0.64
Compound (SMILES): COc1cc2c3cc1Oc1cccc(c1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)CC3N(C)CC2)CC[N+]1(C)C
InChIKey: UGVZQONVYMSONW-YPJJGMIRSA-O
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha 7
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 609.74, ALogP 6.7, HBA 7, HBD 2, PSA 80.62, QED 0.24
Compound (SMILES): CCCc1c(SC2CCCCC2)c2cc(Cl)ccc2[nH]c1=O
InChIKey: CLKFNGKDJYMUPK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required for 50% inhibition of human immunodeficiency virus type 1 reverse transcriptase Ile100
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 335.9, ALogP 5.56, HBA 2, HBD 1, PSA 32.86, QED 0.79
Compound (SMILES): C=CCNC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: HXDLECJGRJJMFS-AZKXBNKQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [125I]- IOXY binding to human Opioid receptor kappa1
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 473.52, ALogP 3.35, HBA 8, HBD 1, PSA 121.14, QED 0.39
Compound (SMILES): O=c1c(Br)ccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: DWDCLEHDNICBMI-JGVFFNPUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from rat alpha4beta2 nAChR in rat brain cell membrane
Measurement: Ki = 0.116 nM (pChEMBL 9.9399995803833)
Descriptors: MW 269.14, ALogP 1.32, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): CCCCCCCCc1ccc(-c2c[nH]c([C@@H](N)COP(=O)(O)O)n2)cc1.O=C(O)C(F)(F)F
InChIKey: ZCSCDRUDJGGNKN-LMOVPXPDSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Effective concentration against sphingosine 1-phosphate receptor 4 determined by a [c-35S]-GTP binding assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 395.44, ALogP 4.09, HBA 4, HBD 4, PSA 121.46, QED 0.32
Compound (SMILES): CC(C)[C@@](C#N)(CCCN(C)CCc1ccccc1)c1ccccc1
InChIKey: DWAWDSVKAUWFHC-QHCPKHFHSA-N
Target: C-8 sterol isomerase ERG2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32352
Assay: Affinity for ERG2 of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 334.51, ALogP 5.06, HBA 2, HBD 0, PSA 27.03, QED 0.64
Compound (SMILES): CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@]1(C)C[C@H](C)CN[C@H]1[C@H]2C
InChIKey: RAHCWWLGPKNZDP-ZBABXINMSA-N
Target: C-8 sterol isomerase ERG2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32352
Assay: Affinity for ERG2 of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 425.66, ALogP 5.39, HBA 3, HBD 2, PSA 41.49, QED 0.51
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: RTUKHTWIYVLLMU-HDKIKNFVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [125I]- IOXY binding to human Opioid receptor kappa1
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 476.52, ALogP 3.36, HBA 9, HBD 0, PSA 118.34, QED 0.48
Compound (SMILES): CN[C@@H](C)C/C=C/c1cncc(OC(C)C)c1
InChIKey: RPCVIAXDAUMJJP-PZBABLGHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Effective concentration against Nicotinic acetylcholine receptor alpha3-beta4
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 234.34, ALogP 2.88, HBA 3, HBD 1, PSA 34.15, QED 0.82
Compound (SMILES): COC(=O)C(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: NOJSGQIOUDVCAR-VAUWNMAASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [125I]- IOXY binding to human Opioid receptor kappa1
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 476.48, ALogP 2.15, HBA 10, HBD 0, PSA 135.41, QED 0.36
Compound (SMILES): c1ccc(-c2cnc3c(c2)CC2(CN4CCC2CC4)O3)cc1
InChIKey: GIRLVGYIIVFTLI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Effective concentration against Nicotinic acetylcholine receptor alpha2-beta4
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.38, ALogP 3.15, HBA 3, HBD 0, PSA 25.36, QED 0.81
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OS(C)(=O)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: JPQCLBRBPPZECE-VOVNARLJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [125I]- IOXY binding to human Opioid receptor delta1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 468.52, ALogP 2.41, HBA 9, HBD 0, PSA 126.18, QED 0.48
Compound (SMILES): CCCCCCCCCCCCC(C#N)(CCCN(C)CCc1ccccc1)c1ccccc1
InChIKey: KLBJRPVUPJXXCM-UHFFFAOYSA-N
Target: C-8 sterol isomerase ERG2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32352
Assay: Affinity for ERG2 of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 460.75, ALogP 8.71, HBA 2, HBD 0, PSA 27.03, QED 0.2
Compound (SMILES): CC1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIKey: XYNPYHXGMWJBLV-NYAPYGRYSA-N
Target: C-8 sterol isomerase ERG2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32352
Assay: Affinity for ERG2 of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 415.66, ALogP 5.37, HBA 3, HBD 2, PSA 41.49, QED 0.56
Compound (SMILES): CCCCCCCCCCCCCN1C[C@@H](C)O[C@@H](C)C1
InChIKey: YTOPFCCWCSOHFV-KDURUIRLSA-N
Target: C-8 sterol isomerase ERG2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32352
Assay: Affinity for ERG2 of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 297.53, ALogP 5.41, HBA 2, HBD 0, PSA 12.47, QED 0.45
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1ccc(-c2ccccn2)s1
InChIKey: UUSSDOJBSVGPEU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Effective concentration against Nicotinic acetylcholine receptor alpha4-beta4
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.43, ALogP 2.63, HBA 4, HBD 1, PSA 45.23, QED 0.95
Compound (SMILES): COc1cc2c(cc1OC)C1Cc3ccc(OC)c(OC)c3CN1CC2
InChIKey: AEQDJSLRWYMAQI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 355.43, ALogP 3.38, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1
InChIKey: OWYLAEYXIQKAOL-UHFFFAOYSA-N
Target: C-8 sterol isomerase ERG2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32352
Assay: Affinity for ERG2 of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 7150 nM (pChEMBL 5.150000095367432)
Descriptors: MW 307.39, ALogP 2.77, HBA 5, HBD 0, PSA 48, QED 0.69
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(/C=C/c2ccccc2)cc1
InChIKey: YIMFXBPXUPTIEJ-OUKQBFOZSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 324.49, ALogP 5.11, HBA 1, HBD 0, PSA 9.23, QED 0.46
Compound (SMILES): CCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: UPFVFWZGNRKYFG-ZWLNRFIDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [125I]- IOXY binding to human Opioid receptor delta1
Measurement: Ki = 6690 nM (pChEMBL 5.170000076293945)
Descriptors: MW 446.5, ALogP 3.39, HBA 8, HBD 0, PSA 109.11, QED 0.51
Compound (SMILES): CC/C(=C(/CC)c1ccc(OCCN(CC)CC)cc1)c1ccc(OCCN(CC)CC)cc1
InChIKey: LDSOWTPRMHWTOP-QVIHXGFCSA-N
Target: C-8 sterol isomerase ERG2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32352
Assay: Affinity for ERG2 of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 466.71, ALogP 6.86, HBA 4, HBD 0, PSA 24.94, QED 0.25
Compound (SMILES): N#Cc1cccc(-c2ccc(N(CCN3CC[C@@H](O)C3)C(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc2)c1
InChIKey: HQHBDTOJHLOXRD-HSZRJFAPSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibition constant for mouse Melanin concentrating hormone receptor 1
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 512.51, ALogP 5.49, HBA 4, HBD 2, PSA 79.6, QED 0.43
Compound (SMILES): CCN(CC)CCOc1ccc(C(O)(Cc2ccc(Cl)cc2)c2ccc(C)cc2)cc1
InChIKey: SYHDSBBKRLVLFF-UHFFFAOYSA-N
Target: C-8 sterol isomerase ERG2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32352
Assay: Affinity for ERG2 of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 438.01, ALogP 5.85, HBA 3, HBD 1, PSA 32.7, QED 0.43
Compound (SMILES): CCCCCCCOc1ccccc1NC(=O)OC(C)CN(CC)CC
InChIKey: PYSAVFUPLJMDHW-UHFFFAOYSA-N
Target: C-8 sterol isomerase ERG2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32352
Assay: Affinity for ERG2 of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 364.53, ALogP 5.31, HBA 4, HBD 1, PSA 50.8, QED 0.48
Compound (SMILES): CN(c1nc2ccccc2s1)C1CCN(CCCCOc2ccccc2)C1
InChIKey: VVPJKZNOOONNDJ-UHFFFAOYSA-N
Target: C-8 sterol isomerase ERG2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32352
Assay: Affinity for ERG2 of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 381.55, ALogP 4.67, HBA 5, HBD 0, PSA 28.6, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C(S)/N=C2/C=CC(=C3c4ccc(O)cc4Oc4cc(O)ccc43)C(C(=O)O)=C2)cc1
InChIKey: UPBUSTCZXVGKMP-KYHGBAKBSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant against human cloned isozyme (hCA IX) by CO2 hydration method
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 589.65, ALogP 4.2, HBA 7, HBD 5, PSA 171.87, QED 0.13
Compound (SMILES): CCN(C/C=C/c1ccc(C2CCCCC2)c(Cl)c1)C1CCCCC1
InChIKey: MYKJVLTXPNIGOV-MDZDMXLPSA-N
Target: C-8 sterol isomerase ERG2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32352
Assay: Affinity for ERG2 of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 359.99, ALogP 7.06, HBA 1, HBD 0, PSA 3.24, QED 0.53
Compound (SMILES): CCCCCCCCc1ccc(-c2c[nH]c([C@@H](N)COP(O)(O)=S)n2)cc1.O=C(O)C(F)(F)F
InChIKey: GREOYFYASKLCKA-LMOVPXPDSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Effective concentration against sphingosine 1-phosphate receptor 4 determined by a [c-35S]-GTP binding assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 411.51, ALogP 4.21, HBA 4, HBD 4, PSA 104.39, QED 0.31
Compound (SMILES): CCCCCCCCc1ccc(-c2c[nH]c([C@H](N)CO)n2)cc1.O=C(O)C(F)(F)F
InChIKey: VQYAXJOIXAPPBA-UNTBIKODSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Effective concentration against sphingosine 1-phosphate receptor 4 determined by a [c-35S]-GTP binding assay
Measurement: EC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 315.46, ALogP 3.97, HBA 3, HBD 3, PSA 74.93, QED 0.58
Compound (SMILES): C=C(C)C(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: ITSKLKVKISMXJX-AZKXBNKQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [125I]- IOXY binding to human Opioid receptor kappa1
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 458.51, ALogP 3.56, HBA 8, HBD 0, PSA 109.11, QED 0.38
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2cccnc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: VAQGZHWWAOIWTA-ARAVYLIXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [125I]- IOXY binding to human Opioid receptor delta1
Measurement: Ki = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 495.53, ALogP 3.69, HBA 9, HBD 0, PSA 122, QED 0.46
Compound (SMILES): Cn1cccc1C(O)C(c1ccccc1)N1CCCCC1
InChIKey: DQAVBXMQWRMXOR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration for rat Monoamine oxidase A
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 284.4, ALogP 3.29, HBA 3, HBD 1, PSA 28.4, QED 0.93
Compound (SMILES): CCc1ccc(Sc2ccccc2CNC)c(N)c1
InChIKey: XIVFNOGFYONSDE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: In vitro inhibition of [3H]nisoxetine binding to norepinephrine transporter expressed in human kidney cells
Measurement: Ki = 445.36 nM (pChEMBL 6.349999904632568)
Descriptors: MW 272.42, ALogP 3.7, HBA 3, HBD 2, PSA 38.05, QED 0.82
Compound (SMILES): CN1CCC(c2ccc(Cl)cc2)C(CSCC(=O)N2CCCCC2)C1
InChIKey: VXDYZTDYUKVXNJ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of high affinity uptake by the norepinephrine transporter from rat synaptosomal nerve endings by using [3H]NE as radioligand
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 380.99, ALogP 4.12, HBA 3, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): CN1CCC(c2ccc(Cl)cc2)C(C[S+]([O-])CC(N)=O)C1
InChIKey: KWTQOCIUBIQPRT-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of high affinity uptake by the norepinephrine transporter from rat synaptosomal nerve endings by using [3H]NE as radioligand
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 328.86, ALogP 1.61, HBA 3, HBD 1, PSA 69.39, QED 0.83
Compound (SMILES): COC(=O)CSCC1CNCCC1c1ccc(Cl)cc1
InChIKey: QJCSFENQSHMLKU-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of high affinity uptake by the norepinephrine transporter from rat synaptosomal nerve endings by using [3H]NE as radioligand
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 313.85, ALogP 2.94, HBA 4, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): NC(=O)CSCC1CNCCC1c1ccc(Cl)cc1
InChIKey: ZAVZXAPSKRLFJQ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of high affinity uptake by the norepinephrine transporter from rat synaptosomal nerve endings by using [3H]NE as radioligand
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 298.84, ALogP 2.25, HBA 3, HBD 2, PSA 55.12, QED 0.88
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccccc1N
InChIKey: USOGSVQPPWDNQD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: In vitro inhibition of [3H]nisoxetine binding to norepinephrine transporter expressed in human kidney cells
Measurement: Ki = 4.95 nM (pChEMBL 8.300000190734863)
Descriptors: MW 258.39, ALogP 3.48, HBA 3, HBD 1, PSA 29.26, QED 0.85
Compound (SMILES): C=Cc1ccc(Sc2ccccc2CN(C)C)c(N)c1
InChIKey: ROARIPXQVCVHPS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: In vitro inhibition of [3H]nisoxetine binding to norepinephrine transporter expressed in human kidney cells
Measurement: Ki = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 284.43, ALogP 4.12, HBA 3, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): COc1ccc(-c2c(C)n[nH]c2-c2cc(Cl)c(O)cc2O)cc1
InChIKey: NOPCVCOFHGDYAB-UHFFFAOYSA-N
Target: Cell cycle histidine kinase CckA (SINGLE PROTEIN), Caulobacter vibrioides
UniProt: Q9X688
Assay: Competitive inhibition of Caulobacter vibrioides full length wild type cell cycle histidine kinase CckA deltaTM Escherichia coli BL21-AI in presence of varying levels of ATP measured every 60 secs for 2 hrs by Lineweaver-Burk plot analysis
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 330.77, ALogP 4.13, HBA 4, HBD 3, PSA 78.37, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc(N/C(S)=N\c3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)cc2)cc1
InChIKey: XQXLDTMLIZQSJA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant against human cloned isozyme (hCA IX) by CO2 hydration method
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 730.8, ALogP 5.12, HBA 9, HBD 6, PSA 218.46, QED 0.05
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(N/C(S)=N\c3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)cc2)s1
InChIKey: BSPIBNAXTIUUSM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant against human cloned isozyme (hCA IX) by CO2 hydration method
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 724.78, ALogP 4.3, HBA 12, HBD 6, PSA 244.24, QED 0.06
Compound (SMILES): COCCNCCOc1ccc(COc2ccccc2Nc2nc(C#N)nc3c2ncn3C2CCCC2)cc1
InChIKey: MLAYQZHQPOWWIL-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against recombinant human cathepsin S by using Z-Leu-Leu-Arg-AMC as synthetic substrate
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 527.63, ALogP 4.75, HBA 10, HBD 2, PSA 119.14, QED 0.24
Compound (SMILES): COCC[S+]([O-])CC1CN(C)CCC1c1ccc(Cl)cc1
InChIKey: UDEOFPYIOISAAV-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of high affinity uptake by the norepinephrine transporter from rat synaptosomal nerve endings by using [3H]NE as radioligand
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 329.89, ALogP 2.77, HBA 3, HBD 0, PSA 35.53, QED 0.75
Compound (SMILES): CC(=O)OCCSCC1CN(C)CCC1c1ccc(Cl)cc1
InChIKey: NGCOVFQZQYNLNZ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of high affinity uptake by the norepinephrine transporter from rat synaptosomal nerve endings by using [3H]NE as radioligand
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 341.9, ALogP 3.67, HBA 4, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): Oc1nc2ccccc2c2nn(-c3ccc(Cl)cc3)cc12
InChIKey: BPQNNNJTAPOCKJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of 100 nM-NECA stimulation of cAMP levels in human adenosine A2b receptor expressing CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 295.73, ALogP 3.93, HBA 4, HBD 1, PSA 50.94, QED 0.58
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
InChIKey: XTEOJPUYZWEXFI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P30555
Assay: Displacement of [125]Ang2 from AT2 receptor in pig uterus membrane
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 475.64, ALogP 5.07, HBA 7, HBD 1, PSA 90.29, QED 0.41
Compound (SMILES): CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1
InChIKey: RBTBFTRPCNLSDE-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 284.41, ALogP 2.5, HBA 3, HBD 0, PSA 19.14, QED 0.51
Compound (SMILES): Cc1nc(NC2CCCCC2)c2ncn([C@@H]3O[C@H](O)[C@@H](O)[C@H]3O)c2n1
InChIKey: OPKBQFYRRGHWFI-KOZAUXTDSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against recombinant human cathepsin S by using Z-Leu-Leu-Arg-AMC as synthetic substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.39, ALogP 0.45, HBA 9, HBD 4, PSA 125.55, QED 0.63
Compound (SMILES): OCc1nc(NC2CCCCC2)c2ncn([C@@H]3O[C@H](O)[C@@H](O)[C@H]3O)c2n1
InChIKey: CUPJMKNEEUGEMN-KOZAUXTDSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against recombinant human cathepsin S by using Z-Leu-Leu-Arg-AMC as synthetic substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.39, ALogP -0.37, HBA 10, HBD 5, PSA 145.78, QED 0.49
Compound (SMILES): CC(C)Cc1ccc([C@@H](C)C(=O)NS(C)(=O)=O)cc1
InChIKey: KQDRVXQXKZXMHP-LLVKDONJSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Binding affinity to CXCR1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 283.39, ALogP 2.06, HBA 3, HBD 1, PSA 63.24, QED 0.9
Compound (SMILES): Cc1ccc(-n2cc3c(O)nc4ccccc4c3n2)cc1
InChIKey: XQEYFHATXLFKKX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of 100 nM-NECA stimulation of cAMP levels in human adenosine A2b receptor expressing CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 275.31, ALogP 3.59, HBA 4, HBD 1, PSA 50.94, QED 0.58
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O
InChIKey: YPZRWBKMTBYPTK-BJDJZHNGSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 612.64, ALogP -3.88, HBA 12, HBD 10, PSA 317.64, QED 0.04