lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1ccc(C(=O)c2cccs2)c(SCCCCCCCCN(C)C)n1
InChIKey: HAGHKJDWBDSFKC-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibition of POP in rat brain homogenate
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 418.67, ALogP 6.49, HBA 5, HBD 0, PSA 33.2, QED 0.21
Compound (SMILES): Cc1cccc(Cn2cnc(-c3ccsc3)c2)c1
InChIKey: DERBZWWOAFEQFV-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Evaluated for inhibition of enoyl acyl carrier protein reductase (FabI) in Escherichia coli.
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 254.36, ALogP 3.97, HBA 3, HBD 0, PSA 17.82, QED 0.69
Compound (SMILES): COc1ccc(CN[C@@H](C(=O)N[C@H](C(=O)NCc2nc3ccccc3[nH]2)C(C)C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)(C)C)cc1
InChIKey: KBEORHYUNGNGSC-FSYSLULESA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory constant against HIV-2 protease
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 820, ALogP 4.92, HBA 9, HBD 7, PSA 195.8, QED 0.06
Compound (SMILES): CCCCCCCOC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21
InChIKey: AREOVFJGKBDFOX-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 468.55, ALogP 6.12, HBA 6, HBD 1, PSA 83.45, QED 0.4
Compound (SMILES): CCCCCCOC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21
InChIKey: LXXBIHJQBOYKLU-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 454.52, ALogP 5.73, HBA 6, HBD 1, PSA 83.45, QED 0.46
Compound (SMILES): COc1ccccc1C1CC(c2ccc(O)cc2)=NN1C(C)=O
InChIKey: VYYPQTOHWMMVHV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Binding affinity was evaluated against human monoamino oxidase A
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 310.35, ALogP 3.1, HBA 4, HBD 1, PSA 62.13, QED 0.95
Compound (SMILES): O=C(O)CCc1cccc(CCNS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: AGRAPFFXIAIYEB-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]SQ-29548 from human prostanoid TP receptor expressed in QBI-HEK 293A cells after 2 hrs by scintillation proximity assay
Measurement: Kd = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 367.85, ALogP 2.88, HBA 3, HBD 2, PSA 83.47, QED 0.75
Compound (SMILES): c1ccc(-c2ccc(Cn3cnc(-c4ccsc4)c3)cc2)cc1
InChIKey: LVMVRNXVOMGHBC-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Evaluated for inhibition of enoyl acyl carrier protein reductase (FabI) in Escherichia coli.
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 316.43, ALogP 5.33, HBA 3, HBD 0, PSA 17.82, QED 0.5
Compound (SMILES): Cc1ccccc1Cn1cnc(-c2ccsc2)c1
InChIKey: RHKOAHSVPBWGJV-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Evaluated for inhibition of enoyl acyl carrier protein reductase (FabI) in Escherichia coli.
Measurement: IC50 = 65400 nM (pChEMBL 4.179999828338623)
Descriptors: MW 254.36, ALogP 3.97, HBA 3, HBD 0, PSA 17.82, QED 0.69
Compound (SMILES): COc1ccccc1OCC(O)CO
InChIKey: HSRJKNPTNIJEKV-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 198.22, ALogP 0.43, HBA 4, HBD 2, PSA 58.92, QED 0.72
Compound (SMILES): CCCCOC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccc(OCCCC)cc21
InChIKey: NHGFEGXMZQXXIS-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 440.49, ALogP 5.34, HBA 6, HBD 1, PSA 83.45, QED 0.5
Compound (SMILES): COc1ccc(C2=C(C(=O)O)C(c3ccc4c(c3)OCO4)Oc3ccccc32)cc1
InChIKey: CFNXHTFSBOPIFW-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 402.4, ALogP 4.44, HBA 5, HBD 1, PSA 74.22, QED 0.7
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: DBLOTXLMFNXDEW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity towards peroxisome proliferator activated receptor gamma
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 381.43, ALogP 4.51, HBA 5, HBD 1, PSA 81.79, QED 0.62
Compound (SMILES): Cc1oc(-c2ccc(Br)cc2)nc1CCOc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: YJHYSUSIHLLMIF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity at human PPAR gamma
Measurement: EC50 = 1716 nM (pChEMBL 5.760000228881836)
Descriptors: MW 460.32, ALogP 5.28, HBA 5, HBD 1, PSA 81.79, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: ASROOJRFUZQUBC-MUHZOXKTSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Release of beta-glucuronidase from human polymorphonuclear leukocytes(PMN)
Measurement: EC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 1184.39
Compound (SMILES): O=C(O)CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(Cc2cccnc2)c1
InChIKey: RRVPUOTYGRKZTK-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro Thromboxane A2 (TXA2) receptor antagonism was tested by its ability to inhibit the contraction of rat aorta induced by the stable thromboxane agonist U-46,619
Measurement: Kd = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 458.97, ALogP 3.86, HBA 4, HBD 2, PSA 96.36, QED 0.48
Compound (SMILES): O=C(O)CC/C=C\CC[C@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)CS[C@@H]1c1cccnc1
InChIKey: SHRNOBNPOTZEAM-SJKZHLFISA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane receptor antagonist activity was determined by inhibition of U-46619 induced aggregation of washed human platelets
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 473.64, ALogP 6.94, HBA 4, HBD 1, PSA 59.42, QED 0.31
Compound (SMILES): O=C(O)CC/C=C\CC[C@@H]1[C@@H](c2cccnc2)SC[C@H]1OCc1ccc(-c2ccccc2)cc1
InChIKey: SHRNOBNPOTZEAM-RMZINKPKSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane receptor antagonist activity was determined by inhibition of U-46619 induced aggregation of washed human platelets
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 473.64, ALogP 6.94, HBA 4, HBD 1, PSA 59.42, QED 0.31
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(OCC(=O)O)cc1
InChIKey: NCGSRUIHTLREIE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity towards human peroxidase proliferator activated receptor alpha (hPPARalpha)
Measurement: IC50 = 10596 nM (pChEMBL 4.96999979019165)
Descriptors: MW 353.37, ALogP 3.73, HBA 5, HBD 1, PSA 81.79, QED 0.66
Compound (SMILES): CC(=O)c1ccc(C(=O)Nc2ccc(CCN3CC4COc5ccc(C#N)cc5C4C3)cc2)cc1
InChIKey: NUDYAYZOUXPCOQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [125I]iodosulpiride from human dopamine D2 (hD2) receptor transfected into CHO cells.
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 465.55, ALogP 4.66, HBA 5, HBD 1, PSA 82.43, QED 0.54
Compound (SMILES): C[C@@H](/N=C(\S)Nc1ccc(Cl)cn1)C1CCCCC1
InChIKey: OLDOVNHRYKANBI-SNVBAGLBSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for its inhibitory activity against recombinant HIV-1 Reverse transcriptase using cell free RT inhibition assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 297.86, ALogP 4.4, HBA 2, HBD 2, PSA 37.28, QED 0.49
Compound (SMILES): C[C@H](/N=C(\S)Nc1ccc(Br)cn1)C1CCCCC1
InChIKey: WMMABLBMGCIGSP-JTQLQIEISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for its inhibitory activity against recombinant HIV-1 Reverse transcriptase using cell free RT inhibition assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.31, ALogP 4.51, HBA 2, HBD 2, PSA 37.28, QED 0.48
Compound (SMILES): CC(=O)N1N=C(c2ccc(O)cc2)CC1c1ccccc1Cl
InChIKey: KDUPADFOIVGVKY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human monoamine oxidase B
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 314.77, ALogP 3.74, HBA 3, HBD 1, PSA 52.9, QED 0.92
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(OC(C)C(=O)O)cc1
InChIKey: ZBKLXHAHCJHQOK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity at human PPAR gamma
Measurement: EC50 = 2751 nM (pChEMBL 5.559999942779541)
Descriptors: MW 367.4, ALogP 4.12, HBA 5, HBD 1, PSA 81.79, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)C(C)C
InChIKey: CQTBDEGWLSDJEP-JMAXQNTPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 using peptide substrate Rh-EVNLDAEFKQuencher by fluorescence resonance energy transfer (FRET) assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1651.83
Compound (SMILES): Cc1cccc(C#Cc2ccccc2)n1
InChIKey: NEWKHUASLBMWRE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Antagonist potency against cloned Metabotropic glutamate receptor 2
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 193.25, ALogP 2.79, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): C(#Cc1nccs1)c1ccccc1
InChIKey: UQGBBQTUUWZZFY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Tested for displacement of [3H]3-methoxy-5-(pyridin-2-ylethynyl) pyridine from Metabotropic glutamate receptor 5 in rat cortical membrane
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 185.25, ALogP 2.54, HBA 2, HBD 0, PSA 12.89, QED 0.57
Compound (SMILES): Cc1csc(C#Cc2ccccc2)n1
InChIKey: DEGFQKLFNAFRBC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Tested for displacement of [3H]3-methoxy-5-(pyridin-2-ylethynyl) pyridine from Metabotropic glutamate receptor 5 in rat cortical membrane
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 199.28, ALogP 2.85, HBA 2, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): Cc1nc(C#Cc2ccccn2)cs1
InChIKey: BQDSXKBRSCMFRW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Tested for displacement of [3H]3-methoxy-5-(pyridin-2-ylethynyl) pyridine from Metabotropic glutamate receptor 5 in rat cortical membrane
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 200.27, ALogP 2.25, HBA 3, HBD 0, PSA 25.78, QED 0.61
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCN2CC3COc4ccc(C#N)cc4C3C2)cc1
InChIKey: QENYNNSJVREWOL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [125I]iodosulpiride from human dopamine D2 (hD2) receptor transfected into CHO cells.
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 397.5, ALogP 2.58, HBA 5, HBD 1, PSA 82.43, QED 0.84
Compound (SMILES): CN(C)C1CCc2ccc3[nH]ccc3c2C1
InChIKey: HENBLLXAHPTGHX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity rat Dopamine receptor D2 expressed in CHO-K1 cells by [3H]U-86170 displacement.
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 214.31, ALogP 2.59, HBA 1, HBD 1, PSA 19.03, QED 0.77
Compound (SMILES): O=C1OCc2c1cc1cc(OCc3ccccc3)ccc1c2-c1ccccc1
InChIKey: FPODESALKQRACY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of human recombinant lipoxygenase enzyme
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 366.42, ALogP 5.76, HBA 3, HBD 0, PSA 35.53, QED 0.43
Compound (SMILES): CC(C)=CC(=O)NC(Cn1cncn1)CP(=O)(O)O
InChIKey: JKWAVGCZLHZRTJ-UHFFFAOYSA-N
Target: Imidazoleglycerol-phosphate dehydratase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CO23
Assay: Binding affinity imidazole glycerol phosphate dehydratase (IGPD) obtained from Cryptococcus neoformans
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 288.24, ALogP -0.09, HBA 5, HBD 3, PSA 117.34, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc(CCN2C[C@H]3COc4ccc(C#N)cc4[C@@H]3C2)cc1
InChIKey: ZDZWIQDJFWTDAM-GHTZIAJQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [125I]iodosulpiride from human dopamine D2 (hD2) receptor transfected into CHO cells.
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 361.45, ALogP 3.17, HBA 4, HBD 1, PSA 65.36, QED 0.91
Compound (SMILES): CC(=O)Nc1ccc(CCN2C[C@@H]3COc4ccc(C#N)cc4[C@H]3C2)cc1
InChIKey: ZDZWIQDJFWTDAM-NQIIRXRSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [125I]iodosulpiride from human dopamine D2 (hD2) receptor transfected into CHO cells.
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 361.45, ALogP 3.17, HBA 4, HBD 1, PSA 65.36, QED 0.91
Compound (SMILES): CCCCOc1ccc2c(c1)C(c1ccc3c(c1)OCO3)=C(C(=O)O)C(c1cccc(OC)c1)O2
InChIKey: JSKXTOKWSUOTKS-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 474.51, ALogP 5.62, HBA 6, HBD 1, PSA 83.45, QED 0.42
Compound (SMILES): Cn1c(=O)c2nc(-c3ccccc3)[nH]c2n(C)c1=O
InChIKey: PJFMAVHETLRJHJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor in guinea pig forebrain membranes using N6-[3H]cyclohexyladenosine as radioligand
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 256.26, ALogP 0.63, HBA 5, HBD 1, PSA 72.68, QED 0.69
Compound (SMILES): COc1ccc(C2CC(c3ccc(O)cc3)=NN2C(C)=O)c(OC)c1
InChIKey: IAFZMTVQDVELPN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human monoamine oxidase B
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 340.38, ALogP 3.11, HBA 5, HBD 1, PSA 71.36, QED 0.93
Compound (SMILES): CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: MQOBSOSZFYZQOK-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.76, ALogP 3.81, HBA 3, HBD 1, PSA 63.6, QED 0.85
Compound (SMILES): COc1cc(NC(=O)Nc2cccc(C)c2)ccc1-c1cnco1
InChIKey: PHFHMOHJEPXGJT-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibitory activity against inosine monophosphate dehydrogenase IMPDH type I
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 323.35, ALogP 4.3, HBA 4, HBD 2, PSA 76.39, QED 0.75
Compound (SMILES): CCC(=O)NC(Cn1cncn1)CP(=O)(O)O
InChIKey: YZKIXSLFJULQPM-UHFFFAOYSA-N
Target: Imidazoleglycerol-phosphate dehydratase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CO23
Assay: Binding affinity imidazole glycerol phosphate dehydratase (IGPD) obtained from Cryptococcus neoformans
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 262.21, ALogP -0.65, HBA 5, HBD 3, PSA 117.34, QED 0.59
Compound (SMILES): O=C(N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1
InChIKey: FQEHGKXYHYNZCK-JYJNAYRXSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory activity against angiotensin converting enzyme (ACE) in rat was determined
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 391.49, ALogP 1.1, HBA 5, HBD 3, PSA 89.95, QED 0.65
Compound (SMILES): O=C(NC(Cn1cncn1)CP(=O)(O)O)c1c(F)cccc1F
InChIKey: HAYUMHIMPPDLDL-UHFFFAOYSA-N
Target: Imidazoleglycerol-phosphate dehydratase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CO23
Assay: Binding affinity imidazole glycerol phosphate dehydratase (IGPD) obtained from Cryptococcus neoformans
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 346.23, ALogP 0.53, HBA 5, HBD 3, PSA 117.34, QED 0.66
Compound (SMILES): O=C(N[C@H]1CCCN2CC[C@@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1
InChIKey: HPLIOAAHFNYSEA-KKUMJFAQSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory activity against angiotensin converting enzyme (ACE) in rat was determined
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 377.47, ALogP 0.71, HBA 5, HBD 3, PSA 89.95, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(CN2CC3COc4ccc(C#N)cc4C3C2)cc1
InChIKey: BIMVUZQTSDREEH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [125I]iodosulpiride from human dopamine D2 (hD2) receptor transfected into CHO cells.
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 347.42, ALogP 3.12, HBA 4, HBD 1, PSA 65.36, QED 0.93
Compound (SMILES): N#Cc1ccc2c(c1)[C@@H]1CN(CCCCNC(=O)c3ccc(-c4ccccc4)cc3)C[C@H]1CO2
InChIKey: QQJHRQZZCNYDMX-AHKZPQOWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [125I]iodosulpiride from human dopamine D2 (hD2) receptor transfected into CHO cells.
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 451.57, ALogP 4.84, HBA 4, HBD 1, PSA 65.36, QED 0.52
Compound (SMILES): CN1C(=O)CC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N1CC(=O)O
InChIKey: DLMMMBXYCBMUDE-STQMWFEESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory activity against angiotensin converting enzyme (ACE) in rat was determined
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 379.44, ALogP 0.09, HBA 5, HBD 3, PSA 107.02, QED 0.61
Compound (SMILES): CC(C)(C)CC(=O)NC(Cn1cncn1)CP(=O)(O)O
InChIKey: GWGDUKWADWJOAT-UHFFFAOYSA-N
Target: Imidazoleglycerol-phosphate dehydratase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CO23
Assay: Binding affinity imidazole glycerol phosphate dehydratase (IGPD) obtained from Cryptococcus neoformans
Measurement: Ki = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 304.29, ALogP 0.38, HBA 5, HBD 3, PSA 117.34, QED 0.65
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCCC4)nc3)cc(-c3cccc(Br)c3)c12
InChIKey: UFGPDCMTYBWKFF-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: In vitro concentration required for 50% inhibition against Adenosine Kinase (AK) in the presence of intact cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 447.34, ALogP 4.7, HBA 6, HBD 1, PSA 80.82, QED 0.49
Compound (SMILES): CO[C@@H]1CCCN1c1ccc(-c2cc(-c3cccc(Br)c3)c3c(N)ncnc3n2)cn1
InChIKey: HAKVGTIAOSHOCH-HXUWFJFHSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: In vitro concentration required for 50% inhibition against Adenosine Kinase (AK) in the presence of intact cells
Measurement: IC50 = 37.7 nM (pChEMBL 7.420000076293945)
Descriptors: MW 477.37, ALogP 4.67, HBA 7, HBD 1, PSA 90.05, QED 0.46
Compound (SMILES): Cc1ccc(Cc2coc(-c3ccsc3)n2)cc1
InChIKey: RGMRJWBWBGBFSO-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Evaluated for inhibition of enoyl acyl carrier protein reductase (FabI) in Escherichia coli.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 255.34, ALogP 4.3, HBA 3, HBD 0, PSA 26.03, QED 0.7
Compound (SMILES): Cc1ccc(Cn2cnc(-c3ccsc3)c2)cc1
InChIKey: DHBTWCAOUVLMCW-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Evaluated for inhibition of enoyl acyl carrier protein reductase (FabI) in Escherichia coli.
Measurement: IC50 = 6440 nM (pChEMBL 5.190000057220459)
Descriptors: MW 254.36, ALogP 3.97, HBA 3, HBD 0, PSA 17.82, QED 0.69
Compound (SMILES): COc1cc2c(cc1OC)Cc1[nH]c3ccccc3c1CCN(C)CC2
InChIKey: ILLDXVCWSLGVJR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 of rat striatal mambranes using [3H]spiperone
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 350.46, ALogP 3.81, HBA 3, HBD 1, PSA 37.49, QED 0.76
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(c3nc4scc(-c5ccccc5)c4n4cccc34)CC2)c1
InChIKey: HEUZTEKWBIBQQP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor
Measurement: IC50 = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 478.54, ALogP 6.56, HBA 5, HBD 0, PSA 23.78, QED 0.29
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(c3nc4sc(-c5ccccc5)cc4n4cccc34)CC2)c1
InChIKey: VFBDQDRLYCWTOU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.54, ALogP 6.56, HBA 5, HBD 0, PSA 23.78, QED 0.29
Compound (SMILES): Nc1ncnc2c1ncn2C1CCCO1
InChIKey: UKHMZCMKHPHFOT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 205.22, ALogP 0.72, HBA 6, HBD 1, PSA 78.85, QED 0.74
Compound (SMILES): Nc1ncnc2c1ncn2C1CCCCCC1
InChIKey: FHZRSYFMJLJWBS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 231.3, ALogP 2.3, HBA 5, HBD 1, PSA 69.62, QED 0.76
Compound (SMILES): CCCCOC(=O)N[C@@H](CNC(=O)C[C@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: QYARBQPABBNWOS-XMZRARIVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [125I]fibrinogen binding to activated human platelets
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 433.47, ALogP 0.95, HBA 7, HBD 5, PSA 176.19, QED 0.2
Compound (SMILES): CCC[C@@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(CC(=O)OC)C1=O
InChIKey: ZJGBNTKEURCATF-OAGGEKHMSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 413.52, ALogP 1.24, HBA 6, HBD 3, PSA 125.04, QED 0.28
Compound (SMILES): CCCc1cc(=O)n(CCNC(=O)NC2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: RBDAOGSSQXGWTC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Tested for binding affinity against angiotensin II receptor in rat adrenal cortex
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 556.67, ALogP 3.49, HBA 8, HBD 3, PSA 139.59, QED 0.27
Compound (SMILES): COC(=O)CN1CCCC[C@H](NC(=O)[C@H](CC(C)C)[C@@H](C)C(=O)NO)C1=O
InChIKey: MOBAWCSMNMHMJW-MCIONIFRSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 385.46, ALogP 0.46, HBA 6, HBD 3, PSA 125.04, QED 0.32
Compound (SMILES): CCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@H]1CCCCN(CC(=O)OC)C1=O
InChIKey: USDAGEMRRVCVKK-SJORKVTESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 427.54, ALogP 1.92, HBA 6, HBD 3, PSA 125.04, QED 0.18
Compound (SMILES): C[C@@H](/N=C(\S)Nc1ccc(Br)cn1)C1CCCCC1
InChIKey: WMMABLBMGCIGSP-SNVBAGLBSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for its inhibitory activity against recombinant HIV-1 Reverse transcriptase using cell free RT inhibition assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 342.31, ALogP 4.51, HBA 2, HBD 2, PSA 37.28, QED 0.48
Compound (SMILES): CCCc1cc(=O)[nH]c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: BRNAJLABAKUJIG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Tested for binding affinity against angiotensin II receptor in rat adrenal cortex
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 388.43, ALogP 2.38, HBA 6, HBD 2, PSA 109.32, QED 0.53
Compound (SMILES): c1ccc(CN2CCN(c3nc4sccc4n4cccc34)CC2)cc1
InChIKey: OYASVWZGKNBLSA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor
Measurement: IC50 = 91201.08 nM (pChEMBL 4.039999961853027)
Descriptors: MW 348.48, ALogP 3.87, HBA 5, HBD 0, PSA 23.78, QED 0.56
Compound (SMILES): CCCCCCC(C)(C)c1ccc(C2CC(O)CC[C@H]2CCCO)c(O)c1
InChIKey: YNZFFALZMRAPHQ-HOHBBMLPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: [35S]GTPγS Binding Assay: [35S]GTPγS binding was performed as previously described [Brents et al., PLoS One, 6:e21917]. Briefly, 25 μg of mouse brain homogenates were incubated for 30 minutes at 30° C. with 0.1 nM [35S]GTPγS, 10 μM GDP, and either cannabinoid+/−antagonist, 10 μM unlabeled GTPγS (non-specific binding) or vehicle (total binding), in triplicate, in a volume of 1 mL of buffer containing 20 mM HEPES, 10 mM MgCl2, 100 mM NaCl, 20 units/L adenosine deaminase, 0.05% BSA and the appropriate DMSO (0.1%) and/or ethanol (<0.2%) vehicle. Assay buffer containing 100 mM KCl, instead of 100 mM NaCl, was used to increase basal G-protein activity in experiments examining inverse agonism. Reactions were terminated by quick vacuum filtration through Whatman GF/B glass fiber filters, followed by five washes with ice-cold buffer (20 mM HEPES, 0.05% BSA). Filters were immediately placed into 7 mL scintillation vials to which 4 mL of ScintiVerse™ BD Cocktail scintillation fluid was added. Bound radioactivity was determined after overnight incubation at room temperature and shaking by liquid scintillation spectrophotometry with an efficiency of 93% (Tri Carb 2100 TR Liquid Scintillation Analyzer, Packard Instrument Company, Meriden, Conn.).
Measurement: EC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 376.58, ALogP 5.66, HBA 3, HBD 3, PSA 60.69, QED 0.46
Compound (SMILES): COc1ccc(C2CC(c3ccc(O)cc3O)=NN2C(C)=O)cc1
InChIKey: RFYFFRYDVWJAKD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human monoamine oxidase B
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 326.35, ALogP 2.8, HBA 5, HBD 2, PSA 82.36, QED 0.91
Compound (SMILES): O=C1OCc2c1cc1cc3c(cc1c2-c1ccc2c(c1)OCO2)OCO3
InChIKey: VSMWRDYVLPCABE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of human recombinant 5-lipoxygenase enzyme
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 348.31, ALogP 3.63, HBA 6, HBD 0, PSA 63.22, QED 0.63
Compound (SMILES): COC(=O)[C@H]1C2CC[C@@H]3C[C@@H]1/C(=C/c1ccco1)CN23
InChIKey: JTKJFONBRLHXGX-NMLBAYSCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of reuptake of [3H]5-HT at serotonin transporter
Measurement: Ki = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 273.33, ALogP 2.32, HBA 4, HBD 0, PSA 42.68, QED 0.78
Compound (SMILES): O=C([C@@H]1CSCN1C(=O)CC1CCCc2ccccc2C1)N1CCCC1
InChIKey: ROGAPHOWRGLVQR-CVMIBEPCSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: In vitro inhibitory activity against purified prolyl endopeptidase (PEP) from canine brain.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 372.53, ALogP 3.1, HBA 3, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)N(C)O)cc1
InChIKey: LIUJRXOTKOJLOG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase in RBL-1 cells
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 235.33, ALogP 2.84, HBA 2, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCC(=NOC5CCOCC5)CC4)nc3)cc(-c3cccc(Br)c3)c12
InChIKey: CFUJSFXFBFUIIU-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: In vitro concentration required for 50% inhibition against Adenosine Kinase (AK) in the presence of enzyme
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 574.48, ALogP 5.25, HBA 9, HBD 1, PSA 111.64, QED 0.32
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCC5(CC4)OCCO5)nc3)cc(-c3cccc(Br)c3)c12
InChIKey: HBKXXYRJGCAAMS-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: In vitro concentration required for 50% inhibition against Adenosine Kinase (AK) in the presence of intact cells
Measurement: IC50 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 519.4, ALogP 4.44, HBA 8, HBD 1, PSA 99.28, QED 0.42
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(-c3cccc(Br)c3)c12
InChIKey: RQCXKDWOCUJWQZ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine phosphorylation in confluent IMR-32 (human neuroblastoma) cells.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 463.34, ALogP 3.94, HBA 7, HBD 1, PSA 90.05, QED 0.49
Compound (SMILES): CCCc1cc(=O)n(CCNC(C)=O)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: QBEBNGNPTJGRME-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Tested for binding affinity against angiotensin II receptor in rat adrenal cortex
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 473.54, ALogP 1.99, HBA 8, HBD 2, PSA 127.56, QED 0.38
Compound (SMILES): OC[C@H]1C2CC[C@@H]3C[C@@H]1/C(=C/c1ccc(Cl)c(Cl)c1)CN23
InChIKey: GEGQSHCPDYTGGR-ULJKQYKQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of reuptake of [3H]5-HT at serotonin transporter
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 324.25, ALogP 3.85, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): OC[C@H]1C2CC[C@@H]3C[C@@H]1/C(=C/c1ccccc1)CN23
InChIKey: WUYUVKDBOCFGRF-HHSVISJNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of reuptake of [3H]5-HT at serotonin transporter
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 255.36, ALogP 2.55, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): COC(=O)[C@H]1C2CC[C@@H]3C[C@@H]1/C(=C\c1ccccc1)CN23
InChIKey: XTYJQBUILMRWGE-AICDYMQESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of reuptake of [3H]5-HT at serotonin transporter
Measurement: Ki = 7480 nM (pChEMBL 5.130000114440918)
Descriptors: MW 283.37, ALogP 2.73, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@@H](c2cccnc2)SC[C@H]1OCc1ccc(-c2ccccc2)cc1
InChIKey: AVFPODQCTNAKHD-BTOVUEFMSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane receptor antagonist activity was determined by inhibition of U-46619 induced aggregation of washed human platelets
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 473.64, ALogP 6.94, HBA 4, HBD 1, PSA 59.42, QED 0.24
Compound (SMILES): COC(=O)[C@H]1C2CC[C@@H]3C[C@@H]1/C(=C/c1cccs1)CN23
InChIKey: ZLWKHMNSEAGVBX-NMLBAYSCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of reuptake of [3H]5-HT at serotonin transporter
Measurement: Ki = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 289.4, ALogP 2.79, HBA 4, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCCC(=O)[O-].[Na+]
InChIKey: MFBOGIVSZKQAPD-UHFFFAOYSA-M
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant His-tagged HDAC1 expressed in baculovirus expression system incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 110.09
Compound (SMILES): c1ccc(C[C@@H]2COC(c3ccsc3)=N2)cc1
InChIKey: HUHVJSXYULHZJW-CYBMUJFWSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Evaluated for inhibition of enoyl acyl carrier protein reductase (FabI) in Escherichia coli.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 243.33, ALogP 3.14, HBA 3, HBD 0, PSA 21.59, QED 0.81
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)NO)cc1
InChIKey: BYPIURIATSUHDW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 221.3, ALogP 2.49, HBA 2, HBD 2, PSA 49.33, QED 0.61
Compound (SMILES): CCCc1cc(=O)n(CC(=O)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: CBTOFFZALGYFNR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Tested for binding affinity against angiotensin II receptor in rat adrenal cortex
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 473.54, ALogP 1.95, HBA 8, HBD 1, PSA 118.77, QED 0.42
Compound (SMILES): COC(=O)[C@H]1C2CC[C@@H]3C[C@@H]1/C(=C/c1ccccc1)CN23
InChIKey: XTYJQBUILMRWGE-GZAGPRJLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of reuptake of [3H]5-HT at serotonin transporter
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 283.37, ALogP 2.73, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CN(C(=O)c1ccccc1)c1cc(C(=O)NC2CCCCC2)ccc1-c1ccc(F)cc1
InChIKey: PAYFXMBBNMGHKZ-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity by measuring the inhibition of 125 I-NKA binding to transfected CHO cells expressing human recombinant Tachykinin receptor 2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 430.52, ALogP 5.83, HBA 2, HBD 1, PSA 49.41, QED 0.55
Compound (SMILES): CN(C)[C@@H]1CCc2ccc3[nH]ccc3c2C1
InChIKey: HENBLLXAHPTGHX-LLVKDONJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity rat Dopamine receptor D2 expressed in CHO-K1 cells by [3H]U-86170 displacement.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 214.31, ALogP 2.59, HBA 1, HBD 1, PSA 19.03, QED 0.77
Compound (SMILES): C[C@H](/N=C(\S)Nc1ccccn1)C1CCCCC1
InChIKey: FBNIFIJMOXAQII-NSHDSACASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for its inhibitory activity against recombinant HIV-1 Reverse transcriptase using cell free RT inhibition assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 263.41, ALogP 3.75, HBA 2, HBD 2, PSA 37.28, QED 0.49
Compound (SMILES): O=C(O)CC/C=C\CC[C@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)CS(=O)(=O)[C@@H]1c1cccnc1
InChIKey: IHKJRADEMBOYGC-SJKZHLFISA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane receptor antagonist activity was determined by inhibition of U-46619 induced aggregation of washed human platelets
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 505.64, ALogP 5.62, HBA 5, HBD 1, PSA 93.56, QED 0.34
Compound (SMILES): O=C(O)CC/C=C\CC[C@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)C[S+]([O-])[C@@H]1c1cccnc1
InChIKey: UCHZGYCIIFATFO-HEFFQPSWSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane receptor antagonist activity was determined by inhibition of U-46619 induced aggregation of washed human platelets
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 489.64, ALogP 5.95, HBA 4, HBD 1, PSA 82.48, QED 0.27
Compound (SMILES): COC(=O)[C@H]1C2CC[C@@H]3C[C@@H]1/C(=C/c1ccc(Cl)c(Cl)c1)CN23
InChIKey: RQTWPNKOATVIPT-CFXFOKGESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of reuptake of [3H]5-HT at serotonin transporter
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 352.26, ALogP 4.03, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): COC(=O)[C@H]1C2CC[C@@H]3C[C@@H]1/C(=C/c1ccc(OC)cc1)CN23
InChIKey: AUIYTQCQFPAFCD-MLVZRXLZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of reuptake of [3H]5-HT at serotonin transporter
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 313.4, ALogP 2.73, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): C[C@H](/N=C(\S)Nc1nccs1)C1CCCCC1
InChIKey: YMIPFHHBIUGWRO-VIFPVBQESA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for its inhibitory activity against recombinant HIV-1 Reverse transcriptase using cell free RT inhibition assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.44, ALogP 3.81, HBA 3, HBD 2, PSA 37.28, QED 0.5
Compound (SMILES): C[C@@H](/N=C(\S)Nc1nccs1)C1CCCCC1
InChIKey: YMIPFHHBIUGWRO-SECBINFHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for its inhibitory activity against recombinant HIV-1 Reverse transcriptase using cell free RT inhibition assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 269.44, ALogP 3.81, HBA 3, HBD 2, PSA 37.28, QED 0.5
Compound (SMILES): CCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCOc1ccc2c(=O)c3cc(C(=O)O)ccc3oc2c1CCC(=O)O
InChIKey: DCTKEJXAVFAMFK-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Tested for inhibition of specific binding of [3H]LTB4 to guinea pig lung membranes expressing LTB4 receptor
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 600.59, ALogP 6.58, HBA 7, HBD 3, PSA 143.5, QED 0.11
Compound (SMILES): CCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCOc1cc(Oc2ccc(C(=O)O)cc2)ccc1CCC(=O)O
InChIKey: WCNPCFAGOVTQDU-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: LTB4 receptor antagonist activity was determined by inhibition of specific binding of [3H]LTB4 in guinea pig lung membranes
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 574.6, ALogP 7.12, HBA 6, HBD 3, PSA 122.52, QED 0.14
Compound (SMILES): O=C(O)CCC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1
InChIKey: ISMHAZMNDUAHLK-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of the high affinity radiolabeled ligand [3H]- SQ-29548 from the PGH-2/TXA-2 receptor in human gel-filtered platelets.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 453, ALogP 4.69, HBA 4, HBD 2, PSA 96.36, QED 0.41
Compound (SMILES): CONC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl
InChIKey: ZKPFBHQYHSRHPJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of the ovine Prostaglandin G/H synthase 1 was determined by thin-layer chromatography assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 325.2, ALogP 4.34, HBA 3, HBD 2, PSA 50.36, QED 0.82
Compound (SMILES): CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(=O)NC2CCCCC2)ccc1-c1ccc(F)cc1
InChIKey: BMSXMNNYSLYMQG-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity by measuring the inhibition of 125 I-NKA binding to transfected CHO cells expressing human recombinant Tachykinin receptor 2
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 566.52, ALogP 7.87, HBA 2, HBD 1, PSA 49.41, QED 0.32
Compound (SMILES): CC/C(C)=C1/Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: WLEYQRHXERCYNY-LPYMAVHISA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibitory concentration for antagonistic activity towards human progesterone receptor (hPR) using the cotransfection assay in CV-1 cells
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 349.45, ALogP 6.63, HBA 2, HBD 1, PSA 21.26, QED 0.62
Compound (SMILES): NC(N)=NCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1
InChIKey: FWGBPNKASCASNV-CVEARBPZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against hydrolysis of human alpha thrombin
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 374.49, ALogP -0.28, HBA 4, HBD 4, PSA 139.83, QED 0.27
Compound (SMILES): COc1ccc(C(=O)c2cc(/C=C/C(=O)NO)n(C)c2)cc1
InChIKey: GEQSBHYEKRTCHD-VMPITWQZSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against histone deacetylase activity
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 300.31, ALogP 1.78, HBA 5, HBD 2, PSA 80.56, QED 0.38
Compound (SMILES): O=C(O)CC/C=C\CC[C@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)CO[C@@H]1c1cccnc1
InChIKey: NMJYFIAGWNELHF-SJKZHLFISA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane receptor antagonist against U-46619 induced aggregation of washed human platelets
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 457.57, ALogP 6.22, HBA 4, HBD 1, PSA 68.65, QED 0.35
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(=C1SCCCS1)Oc1ccc(F)cc1-3
InChIKey: NTCBYBDADUSXSB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human progesterone receptor
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 411.57, ALogP 6.99, HBA 4, HBD 1, PSA 21.26, QED 0.5
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(=C(c1ccccc1)c1ccccc1)Oc1ccc(F)cc1-3
InChIKey: CCKHGNOZDLOOKV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human progesterone receptor
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 459.56, ALogP 8.41, HBA 2, HBD 1, PSA 21.26, QED 0.32
Compound (SMILES): CC(=O)/C=C1\Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: PFTDSYWCTDJYSP-OCKHKDLRSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human progesterone receptor
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 349.41, ALogP 5.42, HBA 3, HBD 1, PSA 38.33, QED 0.7
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)C(c1ccccc1)Oc1cccc(OC(F)F)c1-2
InChIKey: WFSBONJXUAXVJH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effect on human Glucocorticoid receptor (GR) in a whole cell assay to measure functional cellular GR-antagonism (GRAF)
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 417.43, ALogP 4.81, HBA 4, HBD 1, PSA 64.63, QED 0.65
Compound (SMILES): CCOc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1ccccc1)O2
InChIKey: RQUXQDVRWLHMBG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effect on human Glucocorticoid receptor (GR) in a whole cell assay to measure functional cellular GR-antagonism (GRAF)
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 395.48, ALogP 4.61, HBA 4, HBD 1, PSA 64.63, QED 0.69
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1ccccc1)O2
InChIKey: JBYMAMMMXLMWFU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effect on human Glucocorticoid receptor (GR) in a whole cell assay to measure functional cellular GR-antagonism (GRAF)
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 381.45, ALogP 4.22, HBA 4, HBD 1, PSA 64.63, QED 0.74
Compound (SMILES): c1cc2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3ccsc3n2c1
InChIKey: IURWVMMKDXJLTR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor
Measurement: IC50 = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 392.48, ALogP 3.6, HBA 7, HBD 0, PSA 42.24, QED 0.53
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(c3nc4sccc4n4cccc34)CC2)c1
InChIKey: HGYNWZFKHCMJGM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor
Measurement: IC50 = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 402.45, ALogP 4.89, HBA 5, HBD 0, PSA 23.78, QED 0.48
Compound (SMILES): O=C(O)CC/C=C\CC[C@@H]1[C@@H](c2cccnc2)OC[C@H]1OCc1ccc(-c2ccccc2)cc1
InChIKey: NMJYFIAGWNELHF-RMZINKPKSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane receptor antagonist against U-46619 induced aggregation of washed human platelets
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 457.57, ALogP 6.22, HBA 4, HBD 1, PSA 68.65, QED 0.35