lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2c(C)cccc2C(=O)N(C)C)CC1
InChIKey: ADBSINZYBRTZMT-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonistic activity against rat aorta for affinity estimates representative of the Alpha-1D adrenergic receptor
Measurement: Kd = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 410.56, ALogP 3.33, HBA 5, HBD 1, PSA 48.05, QED 0.68
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C(C(/C)=C/C(=O)O)\c2cccc(C(=O)O)c2)C(C)(C)CCC1
InChIKey: XKKDQOHDTASHCE-KZEPKJRYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Compound was measured for the inhibition of human platelet PLA2 (HP-PLA2)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 420.55, ALogP 6.83, HBA 2, HBD 2, PSA 74.6, QED 0.37
Compound (SMILES): Cc1cccc(Nc2ccnc(SCC(=O)O)n2)c1C
InChIKey: BFQXQPITYSYKRZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of human Gal4-fused PPARgamma LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 289.36, ALogP 3.01, HBA 5, HBD 2, PSA 75.11, QED 0.65
Compound (SMILES): COc1cc(C(=O)NCC2(N(C)C)CCCCC2)cc(OC)c1OC
InChIKey: NNDUKDSRPKXWMA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human Glycine Transporter type-2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.46, ALogP 2.71, HBA 5, HBD 1, PSA 60.03, QED 0.82
Compound (SMILES): CCOc1ccccc1N1CCN(CCCNc2ncccc2C(=O)N(C)C)CC1
InChIKey: SLAOOBQSXPGAMQ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonistic activity against rat aorta for affinity estimates representative of the Alpha-1D adrenergic receptor
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 411.55, ALogP 2.81, HBA 6, HBD 1, PSA 60.94, QED 0.64
Compound (SMILES): CN(C)C(=O)c1cccnc1NCCCN1CCN(c2ccccc2O)CC1
InChIKey: KWUUDOTZWFVZLU-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonistic activity against rat aorta for affinity estimates representative of the Alpha-1D adrenergic receptor
Measurement: Kd = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 383.5, ALogP 2.11, HBA 6, HBD 2, PSA 71.94, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(N5CCOCC5)cc(C)nc34)c2Cl)cn1
InChIKey: HRGOUVFDVLOJOI-XYOKQWHBSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of specific binding of [3H]BK at 1 nM to human bradykinin receptor B2 expressed in CHO cells by 50%.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 677.59, ALogP 5.41, HBA 8, HBD 2, PSA 125.99, QED 0.21
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-])C(N)=O
InChIKey: PAHCIPUHHRNMSE-IUCAKERBSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against recombinant rat nNOS.
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 346.39, ALogP -2.71, HBA 7, HBD 6, PSA 217.78, QED 0.07
Compound (SMILES): O=C(O)CN(C(=O)CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)C1CCCCC1
InChIKey: MVXMVUXKUBBNTQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using adenosine diphosphate (ADP) as activating agent in human platelet rich plasma (PRP)
Measurement: EC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 426.47, ALogP 3.17, HBA 6, HBD 3, PSA 128.64, QED 0.47
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CNCCSSCCNCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCSC)C(=O)OC
InChIKey: XNTDJLMXTVVPLQ-CUPIEXAXSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of farnesyl transferase in NIH3T3 cell based assay under reducing (+DTT) conditions
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 877.19, ALogP 2.28, HBA 14, HBD 4, PSA 175.48, QED 0.07
Compound (SMILES): CN(C)C(=O)c1cccnc1N1CCC(NCCOc2ccccc2OCC(F)(F)F)CC1
InChIKey: LIKJINLMRISDIC-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonistic activity against rat aorta for affinity estimates representative of the Alpha-1D adrenergic receptor
Measurement: Kd = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 466.5, ALogP 3.36, HBA 6, HBD 1, PSA 66.93, QED 0.57
Compound (SMILES): COc1cc(C)ccc1N1CCN(CCCNc2ncccc2C(=O)N(C)C)CC1
InChIKey: RBZNDRICDVCJAH-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonistic activity against rat aorta for affinity estimates representative of the Alpha-1D adrenergic receptor
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 411.55, ALogP 2.72, HBA 6, HBD 1, PSA 60.94, QED 0.67
Compound (SMILES): O=C(O)/C=C\C(=O)O.c1nc(CCCOCCCC2CCCCC2)c[nH]1
InChIKey: PHLAUXMJSLZSKC-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Functional Histamine H3 receptor antagonistic activity in vitro assay on synaptosomes of rat cerebral cortex
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 250.39, ALogP 3.72, HBA 2, HBD 1, PSA 37.91, QED 0.71
Compound (SMILES): CN(C)C(=O)c1cccnc1NCCCN1CCN(c2ccccc2C#N)CC1
InChIKey: MMUHZWIMYVCCMO-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonistic activity against rat aorta for affinity estimates representative of the Alpha-1D adrenergic receptor
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 392.51, ALogP 2.28, HBA 6, HBD 1, PSA 75.5, QED 0.73
Compound (SMILES): CCCCCCCC[C@]1(c2ccncc2)CCC(=O)NC1=O
InChIKey: MXNNUYDUWHPTRU-GOSISDBHSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1 in human placenta
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 302.42, ALogP 3.51, HBA 3, HBD 1, PSA 59.06, QED 0.59
Compound (SMILES): c1ccc(CN2CCN(c3cccc4[nH]cnc34)CC2)cc1
InChIKey: ZNBOBGDGUIWKPE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity of compound for the Dopamine receptor D2 in rat striatal membranes was determined for low antagonist state in rat striatal membranes using [3H]spiperone
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 292.39, ALogP 2.89, HBA 3, HBD 1, PSA 35.16, QED 0.81
Compound (SMILES): FC(F)(F)c1nc2c(N3CCN(Cc4ccccc4)CC3)cccc2[nH]1
InChIKey: PSWUORNVMIRUSW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity of compound for the Dopamine receptor D2 in rat striatal membranes was determined for low agonist state in rat striatal membranes using [3H]spiperone
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 360.38, ALogP 3.9, HBA 3, HBD 1, PSA 35.16, QED 0.77
Compound (SMILES): Cc1ccc(N2CCN(CCCNc3ncccc3C(=O)N(C)C)CC2)c(-n2cccc2)c1
InChIKey: GVUBVHFFBZGMLV-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonistic activity against rat aorta for affinity estimates representative of the Alpha-1D adrenergic receptor
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 446.6, ALogP 3.51, HBA 6, HBD 1, PSA 56.64, QED 0.54
Compound (SMILES): CCOC(=O)CN(C(=O)CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)C1CCCCC1
InChIKey: KGPRGRZUQMYFDW-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 454.53, ALogP 3.65, HBA 7, HBD 2, PSA 117.64, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc([C@H]2COC(=O)[C@@H]2c2ccccc2)cc1
InChIKey: PHCFUFKRCHEUTJ-HZPDHXFCSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: The compound was evaluated for its inhibitory activity against COX- 2.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.38, ALogP 2.51, HBA 4, HBD 0, PSA 60.44, QED 0.82
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2c(C)c(=O)n(C)c(=O)n2C)CC1
InChIKey: HIHZDNKKIUQQSC-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity against Alpha-1D adrenergic receptor, from rat clones.
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 401.51, ALogP 1.03, HBA 8, HBD 1, PSA 71.74, QED 0.7
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CCCOc2ccc3[nH]c4nc(O)nc-4cc3c2)CC1
InChIKey: FYTROBAKOHFNCC-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 426.47, ALogP 2.73, HBA 7, HBD 2, PSA 117.64, QED 0.44
Compound (SMILES): O=C(CCCCc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCCCC1
InChIKey: IAUZGCNQOIQSCT-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using adenosine diphosphate (ADP) as activating agent in human platelet rich plasma (PRP)
Measurement: EC50 = 15520 nM (pChEMBL 4.809999942779541)
Descriptors: MW 352.44, ALogP 3.49, HBA 4, HBD 2, PSA 82.11, QED 0.69
Compound (SMILES): CN(C)C(=O)c1cccnc1NCCCN1CCN(c2ccccc2)CC1
InChIKey: QWMYVRUPMHJAHJ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonistic activity against rat aorta for affinity estimates representative of the Alpha-1D adrenergic receptor
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 367.5, ALogP 2.41, HBA 5, HBD 1, PSA 51.71, QED 0.76
Compound (SMILES): O=C1Cc2c(ccc(Cl)c2N2CCN(Cc3ccccc3)CC2)N1
InChIKey: PIPVZEXRFVHTJJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity of compound for the Dopamine receptor D2 in rat striatal membranes was determined for low antagonist state in rat striatal membranes using [3H]spiperone
Measurement: Ki = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 341.84, ALogP 3.16, HBA 3, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): COC(=O)CN(C(=O)CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)C1CCCCC1
InChIKey: QUDPEUROOLGXHA-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 440.5, ALogP 3.26, HBA 7, HBD 2, PSA 117.64, QED 0.41
Compound (SMILES): Cn1cncc1C[C@H]1COC(=O)C1
InChIKey: YOIFSTUAGLOWPB-SSDOTTSWSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Partial agonist activity at N-terminal FLAG tagged/C-terminal NanoLuc tagged human muscarinic M5 receptor expressed in HEK293T cells using furimazine as substrate assessed as receptor activation preincubated with substrate for 1 min followed by compound addition and measured for 6 mins 27 sec by NanoBRET assay
Measurement: EC50 = 26302.68 nM (pChEMBL 4.579999923706055)
Descriptors: MW 180.21, ALogP 0.53, HBA 4, HBD 0, PSA 44.12, QED 0.62
Compound (SMILES): O=C(CCCCc1ccc2[nH]c3nc(O)nc-3cc2c1)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: LHTCPUPSLZUZHR-ZWTKJYBESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using adenosine diphosphate (ADP) as activating agent in human platelet rich plasma (PRP)
Measurement: EC50 = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 418.54, ALogP 4.57, HBA 4, HBD 3, PSA 90.9, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CCC(=O)Nc2ccccc2C(=O)N(C)C)CC1
InChIKey: IUHSDXDFPGLZMT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: In vitro for the displacement of [3H]prazosin binding to bovine Alpha-1A adrenergic receptor
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 410.52, ALogP 2.55, HBA 5, HBD 1, PSA 65.12, QED 0.76
Compound (SMILES): COc1cc(C(=O)NCC2(N(C)C)CCCC2)cc(OC)c1OCc1ccccc1
InChIKey: ZCYOBMASPXQBSZ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of recombinant human GlyT2a expressed in Xenopus laevis oocytes assessed as reduction in channel current by two-electrode voltage clamp electrophysiology
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 412.53, ALogP 3.89, HBA 5, HBD 1, PSA 60.03, QED 0.68
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2ccccc12
InChIKey: SHGLJXBLXNNCTE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 788 nM (pChEMBL 6.099999904632568)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): O=C(O)CCCOc1ccc2c(c1)CN1CC(=O)NC1=N2
InChIKey: OIZMRPRXMAYUAZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using adenosine diphosphate (ADP) as activating agent in human platelet rich plasma (PRP)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.29, ALogP 0.86, HBA 5, HBD 2, PSA 91.23, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2cc(C)ccc2C(=O)N(C)C)CC1
InChIKey: RCDCEIAISULOCZ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonistic activity against rat aorta for affinity estimates representative of the Alpha-1D adrenergic receptor
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 410.56, ALogP 3.33, HBA 5, HBD 1, PSA 48.05, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2ccccc2C(=O)N(C)C)CC1
InChIKey: GEDPLZQOWAXARY-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonistic activity against rat aorta for affinity estimates representative of the Alpha-1D adrenergic receptor
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 396.54, ALogP 3.02, HBA 5, HBD 1, PSA 48.05, QED 0.7
Compound (SMILES): CC1(c2ccccc2)Sc2ccccc2-n2cccc2C1=O
InChIKey: SSDOAOBSEPIANH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 305.4, ALogP 4.68, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): Fc1cccc(F)c1CC/N=C(\S)Nc1ccc(Br)cn1
InChIKey: TWONRKIIQCCNQJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Ile100) HIV-1 (IIIB) RT
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 372.24, ALogP 4.06, HBA 2, HBD 2, PSA 37.28, QED 0.48
Compound (SMILES): O=C(O)CCCCCOc1ccc2[nH]c3nc(O)nc-3cc2c1
InChIKey: YPHCBCITNUKYGP-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 315.33, ALogP 2.79, HBA 5, HBD 3, PSA 108.33, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2ncccc2C(=O)N(C)C)CC1
InChIKey: MNIPVWNHCWNYRB-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonistic activity against rat aorta for affinity estimates representative of the Alpha-1D adrenergic receptor
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 397.52, ALogP 2.42, HBA 6, HBD 1, PSA 60.94, QED 0.69
Compound (SMILES): CC(O)CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1
InChIKey: AOAQFGRPXBJZPI-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using adenosine diphosphate (ADP) as activating agent in human platelet rich plasma (PRP)
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 287.32, ALogP 2.31, HBA 5, HBD 3, PSA 91.26, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2cncnc2C(=O)N(C)C)CC1
InChIKey: GMYYIJWKRJLTMK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonistic activity against rat aorta for affinity estimates representative of the Alpha-1D adrenergic receptor
Measurement: Kd = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 398.51, ALogP 1.81, HBA 7, HBD 1, PSA 73.83, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2ncccc2C(=O)N2CCCC2)CC1
InChIKey: FGFCRXFPISRLAX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: In vitro for the displacement of [3H]prazosin binding to bovine Alpha-1A adrenergic receptor
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 423.56, ALogP 2.95, HBA 6, HBD 1, PSA 60.94, QED 0.66
Compound (SMILES): CN(C)C(=O)c1cccnc1NCCCN1CCN(c2ccccc2OCC(C)(C)C)CC1
InChIKey: GPLJLDTUCYLAKS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: In vitro for the displacement of [3H]prazosin binding to bovine Alpha-1A adrenergic receptor
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 453.63, ALogP 3.83, HBA 6, HBD 1, PSA 60.94, QED 0.58
Compound (SMILES): CC1(C)C(=O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: BIKVSCVPZGXPRO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of PGE-2 production in arachidonic acid-stimulated CHO cells expressing human Prostaglandin G/H synthase 1
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 344.41, ALogP 3.75, HBA 3, HBD 0, PSA 51.21, QED 0.85
Compound (SMILES): CSc1ccccc1N1CCN(CCCNc2ncccc2C(=O)N(C)C)CC1
InChIKey: IHHRXUIICYQOEC-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonistic activity against rat aorta for affinity estimates representative of the Alpha-1D adrenergic receptor
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 413.59, ALogP 3.13, HBA 6, HBD 1, PSA 51.71, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(O)cc3)C(=O)OC2)cc1
InChIKey: VHWZIWIGNRZWFK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: The compound was evaluated for its inhibitory activity against COX- 2.
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 330.36, ALogP 2.26, HBA 5, HBD 1, PSA 80.67, QED 0.87
Compound (SMILES): O=C(O)/C=C\C(=O)O.c1nc(CCCOCCCC2CCCC2)c[nH]1
InChIKey: OIZPEHGNLMQBCW-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Functional Histamine H3 receptor antagonistic activity in vitro assay on synaptosomes of rat cerebral cortex
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 236.36, ALogP 3.33, HBA 2, HBD 1, PSA 37.91, QED 0.7
Compound (SMILES): O=C(O)/C=C\C(=O)O.c1nc(CCCOCCC2CCCCC2)c[nH]1
InChIKey: FBYWKEWYNYSRHY-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Functional Histamine H3 receptor antagonistic activity in vitro assay on synaptosomes of rat cerebral cortex
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 236.36, ALogP 3.33, HBA 2, HBD 1, PSA 37.91, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc([C@@H](CO)[C@@H](CCC(=O)[O-])c2ccccc2)cc1.[Na+]
InChIKey: FJLNSKNHXGZPOM-CJRXIRLBSA-M
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: The compound was evaluated for its inhibitory activity against COX- 2.
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 362.45, ALogP 2.81, HBA 4, HBD 2, PSA 91.67, QED 0.75
Compound (SMILES): CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nc(C)cc(C)n1
InChIKey: ZSQBWJVNWXAGKO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of C-terminal His6-tagged human JNK1alpha1 (1 to 364 residues) expressed in Escherichia coli BL21(DE3) cells assessed as reduction in MKK7-mediated JNK1alpha1 activation incubated for 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 413.53, ALogP 4.75, HBA 6, HBD 1, PSA 83.48, QED 0.45
Compound (SMILES): O=C(O)C1CCN(C(=O)CCCOc2ccc3[nH]c4nc(O)nc-4cc3c2)CC1
InChIKey: RDHLJUVEBZYGBB-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using adenosine diphosphate (ADP) as activating agent in human platelet rich plasma (PRP)
Measurement: EC50 = 45280 nM (pChEMBL 4.340000152587891)
Descriptors: MW 398.42, ALogP 2.25, HBA 6, HBD 3, PSA 128.64, QED 0.54
Compound (SMILES): C=C1C(c2ccccc2)=C(c2ccc(S(C)(=O)=O)cc2)C1(C)C
InChIKey: FYNBOGBNIRAUMO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of PGE-2 production in arachidonic acid-stimulated CHO cells expressing human Prostaglandin G/H synthase 1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 324.44, ALogP 4.6, HBA 2, HBD 0, PSA 34.14, QED 0.83
Compound (SMILES): Cc1ccc(C[N+](C)(C)C)o1
InChIKey: KOWVJDFMEZKDDT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 154.23, ALogP 1.79, HBA 1, HBD 0, PSA 13.14, QED 0.59
Compound (SMILES): CC1(C)C(=O)C(c2ccc(S(C)(=O)=O)cc2)=C1c1ccccc1
InChIKey: MPLQIVYOLUADTB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of PGE-2 production in arachidonic acid-stimulated CHO cells expressing human Prostaglandin G/H synthase 1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 326.42, ALogP 3.61, HBA 3, HBD 0, PSA 51.21, QED 0.87
Compound (SMILES): CC1(C)C(=O)C(c2ccccc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: HRYWWQCLGHKRLN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of PGE-2 production in arachidonic acid-stimulated CHO cells expressing human Prostaglandin G/H synthase 1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 326.42, ALogP 3.61, HBA 3, HBD 0, PSA 51.21, QED 0.87
Compound (SMILES): Cn1c(O)nc2cc3cc(OCCCC(=O)O)ccc3nc21
InChIKey: TYIYGOSMJKKDIW-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using adenosine diphosphate (ADP) as activating agent in human platelet rich plasma (PRP)
Measurement: EC50 > 26500 nM (pChEMBL 4.577000141143799)
Descriptors: MW 301.3, ALogP 2.07, HBA 6, HBD 2, PSA 97.47, QED 0.7
Compound (SMILES): O=S(=O)(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)c1ccccc1
InChIKey: CXKZVQGXPZXMLT-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 383.43, ALogP 3.01, HBA 6, HBD 2, PSA 105.17, QED 0.5
Compound (SMILES): Oc1nc2cc3cc(OCCCCc4nnnn4C4CCCCC4)ccc3[nH]c-2n1
InChIKey: JAODEWCDRHAJPF-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 407.48, ALogP 3.66, HBA 8, HBD 2, PSA 114.63, QED 0.45
Compound (SMILES): COc1cc(F)ccc1N1CCN(CCCNc2c(C(=O)N(C)C)c[nH]c3c(Cl)cn[n+]2-3)CC1
InChIKey: IIXNABCIGLQFIV-UHFFFAOYSA-O
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonistic activity against rat aorta for affinity estimates representative of the Alpha-1D adrenergic receptor
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 490.99, ALogP 2.25, HBA 6, HBD 2, PSA 80.61, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc([C@H]2COC(=O)[C@H]2c2ccccc2)cc1
InChIKey: PHCFUFKRCHEUTJ-CVEARBPZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: The compound was evaluated for its inhibitory activity against COX- 2.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.38, ALogP 2.51, HBA 4, HBD 0, PSA 60.44, QED 0.82
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2O)cc1
InChIKey: NCBVUSNBLYMFPP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: The compound was evaluated for its inhibitory activity against COX- 2.
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 330.36, ALogP 1.88, HBA 5, HBD 1, PSA 80.67, QED 0.87
Compound (SMILES): CS(=O)(=O)c1ccc([C@@H](CO)[C@H](C(=O)O)c2ccccc2)cc1
InChIKey: BBBDYOCLJIKLKC-HZPDHXFCSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: The compound was evaluated for its inhibitory activity against COX- 2.
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 334.39, ALogP 2.03, HBA 4, HBD 2, PSA 91.67, QED 0.84
Compound (SMILES): O=S(=O)(CCCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)c1ccccc1
InChIKey: PSFRCKHLCWZSJR-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 397.46, ALogP 3.4, HBA 6, HBD 2, PSA 105.17, QED 0.46
Compound (SMILES): CN1CCN(C2=Cc3ccccc3Oc3ccccc32)CC1
InChIKey: ZCCUIFWJESTQQQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity was evaluated by inhibition of [3H]-spiperone binding to COS cells transfected with human dopamine D-4 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 292.38, ALogP 3.54, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1Sc1nc[nH]n1
InChIKey: YUPUITJUYVPDSP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 226.22, ALogP 0.6, HBA 7, HBD 1, PSA 102.53, QED 0.61
Compound (SMILES): CN(C)C(=O)c1cccnc1NCCCN1CCN(c2ccccc2OCC2CC2)CC1
InChIKey: OZYNWIFOAZCZEC-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonistic activity against rat aorta for affinity estimates representative of the Alpha-1D adrenergic receptor
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 437.59, ALogP 3.2, HBA 6, HBD 1, PSA 60.94, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: GCIXFQFILPSHQY-WMZOPIPTSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Binding affinity towards human Caspase-3
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 414.46, ALogP 1.91, HBA 5, HBD 3, PSA 121.8, QED 0.48
Compound (SMILES): COc1cc2oc(=O)c3c(c2cc1OC)CCN(Cc1ccc(Cl)cc1)C3
InChIKey: VEPYYOGIARRSSX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human cloned Dopamine receptor D2 expressed in CHO K-1 cells in vitro.
Measurement: Ki > 5800 nM (pChEMBL 5.236999988555908)
Descriptors: MW 385.85, ALogP 4.02, HBA 5, HBD 0, PSA 51.91, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2ncccc2C(N)=O)CC1
InChIKey: HQNJATFZQHSTTN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: In vitro for the displacement of [3H]prazosin binding to bovine Alpha-1A adrenergic receptor
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 369.47, ALogP 1.81, HBA 6, HBD 2, PSA 83.72, QED 0.69
Compound (SMILES): COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccc(C(C)=O)cc1
InChIKey: BUAUHIXXHNVYEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-5-5HT from human cloned 5-hydroxytryptamine 2B receptor expressed in CHO-K1 cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 586.67, ALogP 2.73, HBA 9, HBD 3, PSA 160.21, QED 0.19
Compound (SMILES): COc1ccc2c(Cc3ccc(Cl)cc3)ccc(CC(=O)O)c2c1
InChIKey: HCFYKMVMEIVXJO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: In vitro inhibitory concentration against rat prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.81, ALogP 4.72, HBA 2, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): COc1ccc2c(Cc3ccc(Cl)cc3)cccc2c1
InChIKey: XJHIGTCMBMHRDL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: In vitro inhibitory concentration against rat prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.77, ALogP 5.09, HBA 1, HBD 0, PSA 9.23, QED 0.65
Compound (SMILES): COc1ccc2c3c(c(=O)oc2c1)CN(Cc1ccc([N+](=O)[O-])cc1)CC3
InChIKey: HHRUJJWXMZRWIG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human cloned Dopamine receptor D2 expressed in CHO K-1 cells in vitro.
Measurement: Ki > 5800 nM (pChEMBL 5.236999988555908)
Descriptors: MW 366.37, ALogP 3.27, HBA 6, HBD 0, PSA 85.82, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)Nc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc1cccc2ccccc12
InChIKey: VMDJSHWGYGBHNX-SVEHJYQDSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant CPP32 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 569.61, ALogP 3.68, HBA 6, HBD 4, PSA 150.9, QED 0.2
Compound (SMILES): COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: HZZZZODVDSHQRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-5-5HT from human cloned 5-hydroxytryptamine 2B receptor expressed in CHO-K1 cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 612.63, ALogP 3.55, HBA 8, HBD 3, PSA 143.14, QED 0.2
Compound (SMILES): COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1cccc(Cl)c1
InChIKey: MXBFJEVFDKAGHE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-5-5HT from human cloned 5-hydroxytryptamine 2B receptor expressed in CHO-K1 cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 579.08, ALogP 3.19, HBA 8, HBD 3, PSA 143.14, QED 0.21
Compound (SMILES): C=C1c2ccccc2C=C(N2CCN(C)CC2)c2ccccc21
InChIKey: NBFZVLQBKCNVGZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity was evaluated by inhibition of [3H]spiperone binding to COS cells transfected with human dopamine D-2(long) receptor
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 302.42, ALogP 3.81, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)NC1CCCc2ccccc21)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: JMIGYLZAZILEMQ-GRZKKUKKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant CPP32 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 595.55, ALogP 2.49, HBA 6, HBD 4, PSA 150.9, QED 0.18
Compound (SMILES): CC[C@H]1C(O)SC[C@@H]1Cc1cncn1C
InChIKey: GYARYICIOJNOLJ-OZRKRLJNSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Ability to displace [3H]pirenzepine (pir) from muscarinic acetylcholine receptor M1 in rat cortical tissue.
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 226.34, ALogP 1.67, HBA 4, HBD 1, PSA 38.05, QED 0.85
Compound (SMILES): OCC(O)COc1ccc2[nH]c3nc(O)nc-3cc2c1
InChIKey: WEBZYVCZQWRSBX-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using adenosine diphosphate (ADP) as activating agent in human platelet rich plasma (PRP)
Measurement: EC50 = 11870 nM (pChEMBL 4.929999828338623)
Descriptors: MW 275.26, ALogP 0.5, HBA 6, HBD 4, PSA 111.49, QED 0.55
Compound (SMILES): OCCCCOc1ccc2[nH]c3nc(O)nc-3cc2c1
InChIKey: LSRUTMBDUQDNJQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 273.29, ALogP 1.92, HBA 5, HBD 3, PSA 91.26, QED 0.62
Compound (SMILES): CC[C@@H]1C(=O)SC[C@@H]1Cc1cncn1C
InChIKey: JEKWFJIPBJGBJT-WPRPVWTQSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Ability to displace [3H]pirenzepine (pir) from muscarinic acetylcholine receptor M1 in rat cortical tissue.
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 224.33, ALogP 1.88, HBA 4, HBD 0, PSA 34.89, QED 0.79
Compound (SMILES): CC[C@H]1C(=O)SC[C@@H]1Cc1cncn1C
InChIKey: JEKWFJIPBJGBJT-WCBMZHEXSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Ability to displace [3H]pirenzepine (pir) from muscarinic acetylcholine receptor M1 in rat cortical tissue.
Measurement: IC50 = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 224.33, ALogP 1.88, HBA 4, HBD 0, PSA 34.89, QED 0.79
Compound (SMILES): COC(=O)c1cc(OCC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)C(=O)Nc2cccc3ccccc23)C(C)C)no1
InChIKey: DZHQUOCAZBRQCK-MBSDFSHPSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant CPP32 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 568.54, ALogP 1.3, HBA 10, HBD 4, PSA 203.23, QED 0.18
Compound (SMILES): COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccc(C#N)cc1
InChIKey: GYCHMCNDCKTYHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-5-5HT from human cloned 5-hydroxytryptamine 2B receptor expressed in CHO-K1 cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 569.64, ALogP 2.4, HBA 9, HBD 3, PSA 166.93, QED 0.21
Compound (SMILES): COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: SXQQCGIJAURFQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-5-5HT from human cloned 5-hydroxytryptamine 2B receptor expressed in CHO-K1 cells
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 623.71, ALogP 1.18, HBA 10, HBD 4, PSA 203.3, QED 0.15
Compound (SMILES): CC(C)=C1c2ccc(Cl)cc2C=C(N2CCN(C)CC2)c2ccccc21
InChIKey: QCJIDMPIJUWNKR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity was evaluated by inhibition of [3H]spiperone binding to COS cells transfected with human dopamine D-2(long) receptor
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 364.92, ALogP 5.24, HBA 2, HBD 0, PSA 6.48, QED 0.68
Compound (SMILES): Fc1ccc(-c2cc(-c3ccc(Cl)cc3)oc2-c2ccncc2)cc1
InChIKey: XMEBUFZUJWSUHD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 349.79, ALogP 6.47, HBA 2, HBD 0, PSA 26.03, QED 0.42
Compound (SMILES): CCN(C)CCc1c(-c2ccccc2F)[nH]c2ccccc12
InChIKey: QRWSJJRUANBJHT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [H]-mesulergine from CHO cells expressing human 5-hydroxytryptamine 2C receptor.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 296.39, ALogP 4.47, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): CC(C)=C1c2ccccc2C=C(N2CCN(C)CC2)c2ccccc21
InChIKey: NJUSHLPQKJYNMD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity was evaluated by inhibition of [3H]spiperone binding to COS cells transfected with human dopamine D-2(long) receptor
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 330.48, ALogP 4.59, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): OCCCOc1ccc2[nH]c3nc(O)nc-3cc2c1
InChIKey: ZKPTVJPUVOPSSN-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 259.26, ALogP 1.53, HBA 5, HBD 3, PSA 91.26, QED 0.62
Compound (SMILES): COc1ccc2c(Cc3ccc(C(C)(C)C)cc3)ccc(C(C)C(=O)O)c2c1
InChIKey: SXDADHLAMDDVJZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: In vitro inhibitory concentration against rat prostaglandin G/H synthase 1
Measurement: IC50 = 40800 nM (pChEMBL 4.389999866485596)
Descriptors: MW 376.5, ALogP 5.92, HBA 2, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): COc1ccc2c(Cc3ccc(C)cc3)ccc(C(C)C(=O)O)c2c1
InChIKey: KSUTXMAMWDDDDY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: In vitro inhibitory concentration against rat prostaglandin G/H synthase 1
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 334.42, ALogP 4.94, HBA 2, HBD 1, PSA 46.53, QED 0.72
Compound (SMILES): C/C=C1/c2ccccc2C=C(N2CCN(C)CC2)c2ccccc21
InChIKey: DISSGPVGANAWAA-ZUWFHJRGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity was evaluated by inhibition of [3H]spiperone binding to COS cells transfected with human dopamine D-2(long) receptor
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 316.45, ALogP 4.2, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): CC[C@@H]1C(=O)NC[C@@H]1Cc1cncn1C
InChIKey: LWYKXKGPFMXVIY-WPRPVWTQSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Ability to displace [3H]pirenzepine (pir) from muscarinic acetylcholine receptor M1 in rat cortical tissue.
Measurement: IC50 = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 207.28, ALogP 0.73, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): CC1c2ccccc2C=C(N2CCN(C)CC2)c2ccccc21
InChIKey: NLYUVFZOJUSMNV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity was evaluated by inhibition of [3H]spiperone binding to COS cells transfected with human dopamine D-2(long) receptor
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 304.44, ALogP 3.9, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CC(C)=C1c2ccccc2C=C(C2=CCN(C)CC2)c2ccccc21
InChIKey: BFTXVLUTUUBYLQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity was evaluated as inhibition constant for dopamine D-4 receptor
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 327.47, ALogP 5.64, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): COc1ccc(-c2ccccc2)cc1C(=O)CCCCN1CCC2(CC1)NC(=O)NC2=O
InChIKey: JEBVCVUBEGERDC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-5-5HT from human cloned 5-hydroxytryptamine 2B receptor expressed in CHO-K1 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 435.52, ALogP 3.39, HBA 5, HBD 2, PSA 87.74, QED 0.38
Compound (SMILES): Cn1cnnc1Sc1c([N+](=O)[O-])ncn1C
InChIKey: NMBDIMPYACLUDE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 240.25, ALogP 0.61, HBA 8, HBD 0, PSA 91.67, QED 0.58
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)Nc1ccccc1C(F)(F)F)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: AWSNOGJUHYLCCA-YWZLYKJASA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant CPP32 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 609.45, ALogP 2.95, HBA 6, HBD 4, PSA 150.9, QED 0.17
Compound (SMILES): CCCCCCCc1ccc(NC(=O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)C(C)C)cc1
InChIKey: RQIIIOLCSXYOBO-CUNXSJBXSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant CPP32 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 639.64, ALogP 4.44, HBA 6, HBD 4, PSA 150.9, QED 0.09
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)Nc1cc(C(C)(C)C)ccc1C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: QZDOFOUKELTJRS-LVXARBLLSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant CPP32 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 653.67, ALogP 4.52, HBA 6, HBD 4, PSA 150.9, QED 0.16
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)NCCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: WTDVEFVYINBNSI-JTSKRJEESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant CPP32 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 569.51, ALogP 1.65, HBA 6, HBD 4, PSA 150.9, QED 0.16
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)Nc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)cccc1F
InChIKey: ZHCWWOOIEILUBJ-URXFXBBRSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant CPP32 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 555.53, ALogP 2.8, HBA 6, HBD 4, PSA 150.9, QED 0.27
Compound (SMILES): CNC(=O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F)C(C)C
InChIKey: GENCGRYQOPIGLR-BONVTDFDSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of recombinant MCH3 (unknown origin) pre-incubated for 30 mins before Acetyl-Asp-Glu-Val-Asp-amino-4-methylcoumarin substrate addition measured 1 hr after substrate addition by fluorescence based assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 479.38, ALogP 0.04, HBA 6, HBD 4, PSA 150.9, QED 0.21
Compound (SMILES): CCc1ccc(Cc2ccc(C(C)C(=O)O)c3cc(OC)ccc23)cc1
InChIKey: MFHLHGZNTQECQS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: In vitro inhibitory concentration against rat prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.44, ALogP 5.19, HBA 2, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): COc1ccc2c(Cc3ccccc3Cl)ccc(C(C)C(=O)O)c2c1
InChIKey: VCKVNCFWRSDZRL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: In vitro inhibitory concentration against rat prostaglandin G/H synthase 1
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 354.83, ALogP 5.28, HBA 2, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): CC[C@@H]1C(O)SC[C@@H]1Cc1cncn1C
InChIKey: GYARYICIOJNOLJ-AZXCQMJXSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Ability to displace [3H]pirenzepine (pir) from muscarinic acetylcholine receptor M1 in rat cortical tissue.
Measurement: IC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 226.34, ALogP 1.67, HBA 4, HBD 1, PSA 38.05, QED 0.85
Compound (SMILES): COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1N
InChIKey: GELFVRXBACZDOP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Compound was evaluated for displacement of [3H]mesulergine from cloned rat 5-hydroxytryptamine 2C receptor in transfected CHO-K1 cells.
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 404.47, ALogP 1.31, HBA 7, HBD 3, PSA 122.99, QED 0.26
Compound (SMILES): Nc1noc(C2CN3CCC2C3)n1
InChIKey: XARSDFQMNNNPBL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibitory activity against human Muscarinic acetylcholine receptor M1 using [3H]quinuclidinyl benzilate to label antagonist site (RQNB) in CHO cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 180.21, ALogP 0.07, HBA 5, HBD 1, PSA 68.18, QED 0.66
Compound (SMILES): CC[C@H]1C(=S)SC[C@@H]1Cc1cncn1C
InChIKey: YCCVZRIFCRPGSK-WCBMZHEXSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Ability to displace [3H]pirenzepine (pir) from muscarinic acetylcholine receptor M1 in rat cortical tissue.
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 240.4, ALogP 2.68, HBA 4, HBD 0, PSA 17.82, QED 0.76
Compound (SMILES): C[C@H]1c2ccccc2C=C(C2=CCN(C)CC2)c2ccccc21
InChIKey: ICCKEQYPLWYEKK-INIZCTEOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity was evaluated as inhibition constant for dopamine D-4 receptor
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 301.43, ALogP 4.95, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CC[C@H]1C(=O)NC[C@@H]1Cc1cncn1C
InChIKey: LWYKXKGPFMXVIY-WCBMZHEXSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Ability to displace [3H]pirenzepine (pir) from muscarinic acetylcholine receptor M1 in rat cortical tissue.
Measurement: IC50 = 9950 nM (pChEMBL 5)
Descriptors: MW 207.28, ALogP 0.73, HBA 3, HBD 1, PSA 46.92, QED 0.79